| 1 | ! -*- f90 -*-
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| 2 | ! Note: the context of this file is case sensitive.
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| 3 | python module metropolis__user__routines
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| 4 | interface metropolis_user_interface
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| 5 | function dummy(x) result (r) ! in :smmp:metropolis.f:metropolis:unknown_interface
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| 6 | real*8 :: x
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| 7 | real*8 :: r
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| 8 | end function dummy
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| 9 | end interface metropolis_user_interface
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| 10 | end python module metropolis__user__routines
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| 11 | python module smmp ! in
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| 12 | interface ! in :smmp
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| 13 | subroutine metropolis(eol1,acz,dummy) ! in :smmp:metropolis.f
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| 14 | use metropolis__user__routines
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| 15 | real*8 intent(in,out) :: eol1
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| 16 | real*8 intent(in,out) :: acz
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| 17 | external dummy
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| 18 | real*8 :: vdvol
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| 19 | real*8 :: asa
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| 20 | real*8 :: asap
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| 21 | real*8 :: asah
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| 22 | integer :: bgsnvar
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| 23 | integer dimension(8) :: iph
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| 24 | real*8 dimension(2600) :: cgat
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| 25 | real*8 dimension(2600) :: xbaat
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| 26 | real*8 dimension(2600) :: ybaat
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| 27 | real*8 dimension(2600) :: zbaat
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| 28 | real*8 dimension(2600) :: baat
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| 29 | real*8 dimension(2600) :: snbaat
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| 30 | real*8 dimension(2600) :: csbaat
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| 31 | real*8 dimension(2600) :: xtoat
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| 32 | real*8 dimension(2600) :: ytoat
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| 33 | real*8 dimension(2600) :: ztoat
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| 34 | real*8 dimension(2600) :: toat
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| 35 | real*8 dimension(2600) :: sntoat
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| 36 | real*8 dimension(2600) :: cstoat
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| 37 | real*8 dimension(2600) :: blat
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| 38 | real*8 dimension(2602) :: xat
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| 39 | real*8 dimension(2602) :: yat
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| 40 | real*8 dimension(2602) :: zat
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| 41 | integer*4 dimension(100,100) :: ijcont
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| 42 | integer*4 dimension(100) :: ind_alf
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| 43 | logical dimension(18) :: do_s
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| 44 | logical dimension(18) :: ac_s
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| 45 | character dimension(500,4) :: nmrt
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| 46 | character dimension(1000,3) :: nmvrrt
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| 47 | integer*4 :: nvr
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| 48 | real*8 dimension(9,18) :: coef_sl
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| 49 | real*8 dimension(9,18) :: rad_vdw
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| 50 | real*8 dimension(100) :: surfres
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| 51 | integer*4 :: ntyhb
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| 52 | integer*4 dimension(100) :: ixtyhb
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| 53 | integer*4 dimension(100) :: nutyhb
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| 54 | integer*4 dimension(10,10) :: mmhb
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| 55 | character dimension(4,2600) :: nmat
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| 56 | integer*4 :: lunlib
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| 57 | integer*4 :: lunseq
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| 58 | integer*4 :: lunchg
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| 59 | integer*4 :: lunvar
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| 60 | integer*4 :: lunrst
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| 61 | logical dimension(800) :: isrfvr
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| 62 | real*8 dimension(500) :: pbrt
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| 63 | real*8 dimension(1000) :: vuvrrt
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| 64 | real*8 dimension(1000) :: dvvrrt
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| 65 | integer*4 dimension(2600) :: ityat
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| 66 | integer*4 dimension(2600) :: iowat
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| 67 | integer*4 dimension(2600) :: iyowat
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| 68 | integer*4 dimension(2600) :: nbdat
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| 69 | integer*4 dimension(3,2600) :: ibdat
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| 70 | integer*4 dimension(3,2600) :: iybdat
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| 71 | integer*4 dimension(2600) :: ixmsat
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| 72 | real*8 :: ehm
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| 73 | real*8 dimension(18) :: atpl
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| 74 | real*8 dimension(18) :: efel
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| 75 | real*8 dimension(18) :: emin
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| 76 | real*8 dimension(18) :: rmin
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| 77 | real*8 dimension(4,6) :: chb_s
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| 78 | real*8 dimension(4,6) :: ahb_s
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| 79 | real*8 dimension(19) :: e0to_s
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| 80 | real*8 dimension(19) :: sgto_s
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| 81 | real*8 dimension(19) :: rnto_s
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| 82 | real*8 :: eps_s
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| 83 | real*8 dimension(2000,3) :: spoint
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| 84 | logical dimension(18) :: do_f
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| 85 | logical dimension(18) :: ac_f
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| 86 | character*80 :: reslib
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| 87 | character*80 :: seqfil
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| 88 | character*80 :: chgfil
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| 89 | character*80 :: varfil
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| 90 | character*80 :: rstfil
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| 91 | integer*4 :: ntlml
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| 92 | integer*4 dimension(10) :: irsml1
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| 93 | integer*4 dimension(10) :: irsml2
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| 94 | integer*4 dimension(10) :: ivrml1
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| 95 | integer*4 dimension(10) :: nvrml
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| 96 | integer*4 dimension(10) :: imsml1
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| 97 | integer*4 dimension(10) :: nmsml
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| 98 | integer*4 dimension(10) :: iadml1
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| 99 | integer*4 dimension(10) :: nadml
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| 100 | integer*4 dimension(3,10) :: ixrfpt
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| 101 | integer*4 dimension(2600) :: ixatp
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| 102 | integer*4 :: ireg
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| 103 | real*8 dimension(100) :: blath
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| 104 | real*8 dimension(100) :: baath
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| 105 | real*8 dimension(100) :: toath
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| 106 | real*8 dimension(100) :: cgath
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| 107 | integer*4 dimension(100,100) :: iref
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| 108 | integer*4 :: nci
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| 109 | logical :: flex
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| 110 | logical :: tesgrd
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| 111 | logical :: sh2
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| 112 | logical :: epsd
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| 113 | integer*4 :: ientyp
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| 114 | real*8 :: rgyh
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| 115 | real*8 :: rgyp
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| 116 | double precision :: abgs
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| 117 | double precision :: bbgs
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| 118 | double precision dimension(8) :: dph
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| 119 | integer dimension(100) :: bgsvar
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| 120 | integer*4 :: idloa
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| 121 | integer*4 :: idloz
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| 122 | integer*4 :: idupa
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| 123 | integer*4 :: idupz
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| 124 | integer :: myrank
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| 125 | integer :: no
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| 126 | integer :: my_mpi_comm
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| 127 | integer dimension(11,2049) :: workperprocessor
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| 128 | character dimension(100,4) :: nmath
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| 129 | character dimension(100,3) :: nmvrh
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| 130 | integer*4 dimension(100) :: ityath
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| 131 | integer*4 dimension(100) :: iowath
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| 132 | integer*4 dimension(100) :: iyowath
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| 133 | integer*4 dimension(100) :: nbdath
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| 134 | integer*4 dimension(3,100) :: ibdath
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| 135 | integer*4 dimension(3,100) :: iybdath
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| 136 | integer*4 dimension(100) :: ityvrh
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| 137 | integer*4 dimension(100) :: iclvrh
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| 138 | integer*4 dimension(100) :: iatvrh
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| 139 | integer*4 dimension(5) :: ncalls
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| 140 | integer*4 dimension(5) :: nacalls
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| 141 | character dimension(100,4) :: seq
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| 142 | integer*4 :: nchp
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| 143 | integer*4 dimension(100) :: nchrsp
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| 144 | integer*4 :: nrsp
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| 145 | integer*4 dimension(1000) :: irsatp
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| 146 | integer*4 dimension(1000) :: nrsatp
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| 147 | integer*4 :: natp
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| 148 | integer*4 dimension(10000) :: noatp
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| 149 | real*8 dimension(2600) :: rvdw
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| 150 | real*8 dimension(2600) :: sigma
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| 151 | real*8 dimension(2600,3) :: gradan
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| 152 | integer*4 dimension(18,18) :: ihbty
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| 153 | character dimension(100) :: chnp
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| 154 | character dimension(1000,3) :: rsnmp
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| 155 | character dimension(1000,5) :: rsidp
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| 156 | character dimension(10000,4) :: atnmp
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| 157 | double precision :: kbias
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| 158 | double precision :: epshb1
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| 159 | double precision :: epshb2
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| 160 | double precision :: powa
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| 161 | double precision :: powb
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| 162 | double precision :: sighb
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| 163 | double precision :: cthb
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| 164 | double precision :: cthb2
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| 165 | double precision :: alhb
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| 166 | double precision :: blhb
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| 167 | double precision :: sighb2
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| 168 | double precision :: cdon
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| 169 | double precision :: cacc
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| 170 | double precision :: casc
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| 171 | integer*4 dimension(100,6) :: ihpat
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| 172 | integer*4 dimension(100) :: nhpat
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| 173 | double precision dimension(3 * 3) :: hpstrg
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| 174 | double precision :: exvk
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| 175 | double precision :: exvcut
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| 176 | double precision :: exvcut2
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| 177 | integer*4 dimension(40 + 41,2600) :: matcon
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| 178 | double precision dimension(18) :: sigsa
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| 179 | double precision dimension(18,18) :: sig2lcp
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| 180 | double precision dimension(18,18) :: asalcp
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| 181 | double precision dimension(18,18) :: bsalcp
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| 182 | integer*4 dimension(5000) :: lcp1
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| 183 | integer*4 dimension(5000) :: lcp2
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| 184 | integer*4 dimension(10) :: ilpst
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| 185 | integer*4 dimension(10) :: ilpnd
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| 186 | double precision :: exvlam
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| 187 | double precision :: exvcutg
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| 188 | double precision :: exvcutg2
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| 189 | double precision dimension(18,18) :: sig2exv
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| 190 | double precision dimension(18,18) :: asaexv
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| 191 | double precision dimension(18,18) :: bsaexv
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| 192 | integer*4 :: npnt
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| 193 | character dimension(10,80) :: nmml
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| 194 | real*8 dimension(18,18) :: cij
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| 195 | real*8 dimension(18,18) :: aij
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| 196 | real*8 dimension(18,18) :: a14
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| 197 | real*8 dimension(18,18) :: chb
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| 198 | real*8 dimension(18,18) :: ahb
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| 199 | real*8 dimension(19) :: e0to
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| 200 | real*8 dimension(19) :: sgto
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| 201 | real*8 dimension(19) :: rnto
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| 202 | real*8 dimension(19) :: esnto
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| 203 | real*8 :: conv
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| 204 | real*8 :: plt
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| 205 | real*8 :: slp
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| 206 | real*8 :: cohb
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| 207 | real*8 dimension(10000) :: xatp
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| 208 | real*8 dimension(10000) :: yatp
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| 209 | real*8 dimension(10000) :: zatp
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| 210 | integer*4 dimension(100) :: iatrs1
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| 211 | integer*4 dimension(100) :: iatrs2
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| 212 | integer*4 dimension(100) :: ixatrs
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| 213 | integer*4 dimension(100) :: ivrrs1
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| 214 | integer*4 dimension(100) :: nvrrs
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| 215 | integer*4 :: ntlrt
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| 216 | integer*4 :: ntlsu
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| 217 | integer*4 dimension(500) :: i1vrrt
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| 218 | integer*4 dimension(500) :: i2vrrt
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| 219 | integer*4 dimension(4800) :: iprtsu
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| 220 | integer*4 dimension(800) :: i1rtsu
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| 221 | integer*4 dimension(800) :: nrtsu
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| 222 | integer*4 dimension(800) :: i1vrsu
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| 223 | integer*4 dimension(800) :: i2vrsu
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| 224 | integer*4 dimension(800) :: ipvrsu
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| 225 | real*8 dimension(3,10) :: rfpt
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| 226 | real*8 dimension(6,10) :: gbpr
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| 227 | real*8 dimension(3,10) :: xrfax
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| 228 | real*8 dimension(3,10) :: yrfax
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| 229 | real*8 dimension(3,10) :: zrfax
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| 230 | integer*4 dimension(100) :: in
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| 231 | integer*4 dimension(100) :: ica
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| 232 | integer*4 dimension(100) :: ic
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| 233 | integer*4 dimension(800) :: mlvr
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| 234 | integer*4 dimension(100) :: iphi
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| 235 | integer*4 dimension(100) :: ipsi
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| 236 | logical dimension(800) :: fxvr
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| 237 | real*8 :: eyel
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| 238 | real*8 :: eyvw
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| 239 | real*8 :: eyhb
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| 240 | real*8 :: eyvr
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| 241 | real*8 :: eysm
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| 242 | real*8 :: eysl
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| 243 | real*8 :: eyrg
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| 244 | real*8 :: eyslh
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| 245 | real*8 :: eyslp
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| 246 | real*8 :: eyab
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| 247 | real*8 :: eysmi
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| 248 | real*8 :: eyhbi
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| 249 | real*8 :: eyeli
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| 250 | real*8 :: eyvwi
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| 251 | real*8 dimension(800) :: gdeyvr
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| 252 | real*8 dimension(800) :: gdeyrg
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| 253 | real*8 dimension(800) :: gdeysl
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| 254 | real*8 dimension(60) :: gdeygb
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| 255 | real*8 :: wtey
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| 256 | real*8 :: wtrg
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| 257 | integer*4 dimension(800) :: iatvr
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| 258 | integer*4 dimension(800) :: ityvr
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| 259 | integer*4 dimension(800) :: iclvr
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| 260 | integer*4 dimension(800) :: iorvr
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| 261 | integer*4 dimension(800) :: imsvr1
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| 262 | integer*4 dimension(800) :: imsvr2
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| 263 | integer*4 dimension(2400) :: latms1
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| 264 | integer*4 dimension(2400) :: latms2
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| 265 | integer*4 dimension(800) :: iadvr1
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| 266 | integer*4 dimension(800) :: iadvr2
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| 267 | integer*4 dimension(800) :: ladvr
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| 268 | integer*4 dimension(800) :: idvr
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| 269 | integer :: enysolct
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| 270 | character dimension(3,800) :: nmvr
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| 271 | real*8 :: boxsize
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| 272 | integer :: seed
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| 273 | character*100 :: zimm
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| 274 | integer*4 :: itysol
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| 275 | logical :: isolscl
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| 276 | real*8 dimension(100) :: rsstrg
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| 277 | character dimension(35,4) :: rsnmcd
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| 278 | character dimension(35) :: onltcd
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| 279 | logical :: rndord
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| 280 | integer :: upchswitch
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| 281 | double precision :: bgsprob
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| 282 | integer*4 dimension(10) :: nvwml
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| 283 | integer*4 dimension(10) :: ivwml1
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| 284 | integer*4 dimension(10) :: n14ml
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| 285 | integer*4 dimension(10) :: i14ml1
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| 286 | integer*4 dimension(2600) :: ivwat1
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| 287 | integer*4 dimension(2600) :: ivwat2
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| 288 | integer*4 dimension(2600) :: i14at1
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| 289 | integer*4 dimension(2600) :: i14at2
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| 290 | integer*4 dimension(10400) :: lvwat1
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| 291 | integer*4 dimension(10400) :: lvwat2
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| 292 | integer*4 dimension(10400) :: l14at
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| 293 | integer*4 dimension(10400) :: ixatvw
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| 294 | integer*4 dimension(10400) :: ixat14
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| 295 | real*8 dimension(800) :: olvlvr
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| 296 | real*8 dimension(800) :: vlvr
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| 297 | real*8 dimension(800) :: axvr
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| 298 | real*8 :: beta
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| 299 | real*8 dimension(18,18) :: c_f
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| 300 | real*8 dimension(18,18) :: a_f
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| 301 | real*8 dimension(4,6) :: chb_f
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| 302 | real*8 dimension(4,6) :: ahb_f
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| 303 | real*8 dimension(19) :: e0to_f
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| 304 | real*8 dimension(19) :: sgto_f
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| 305 | real*8 dimension(19) :: rnto_f
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| 306 | real*8 :: plt_f
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| 307 | real*8 :: slp_f
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| 308 | real*8 :: cohb_f
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| 309 | common /v_sol/ vdvol,asa,asap,asah
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| 310 | common /bgs_i/ bgsnvar,iph
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| 311 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
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| 312 | common /cont_i_j/ ijcont,ind_alf
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| 313 | common /sche_l/ do_s,ac_s
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| 314 | common /rstr_c/ nmrt,nmvrrt
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| 315 | common /mol_par/ nvr
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| 316 | common /sol/ coef_sl,rad_vdw
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| 317 | common /ressurf/ surfres
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| 318 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
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| 319 | common /atm_c/ nmat
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| 320 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
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| 321 | common /refstr/ isrfvr
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| 322 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
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| 323 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
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| 324 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
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| 325 | common /tes/ spoint
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| 326 | common /flex_l/ do_f,ac_f
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| 327 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
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| 328 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
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| 329 | common /help_r/ blath,baath,toath,cgath
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| 330 | common /jref/ iref,nci
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| 331 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
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| 332 | common /rgy/ rgyh,rgyp
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| 333 | common /bgs_r/ abgs,bbgs,dph,bgsvar
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| 334 | common /con_i/ idloa,idloz,idupa,idupz
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| 335 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
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| 336 | common /help_c/ nmath,nmvrh
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| 337 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
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| 338 | common /updstats/ ncalls,nacalls
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| 339 | common /res_c/ seq
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| 340 | common /pdb_i/ nchp,nchrsp,nrsp,irsatp,nrsatp,natp,noatp
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| 341 | common /solvent/ rvdw,sigma
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| 342 | common /deriv/ gradan
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| 343 | common /epar_i/ ihbty
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| 344 | common /pdb_c/ chnp,rsnmp,rsidp,atnmp
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| 345 | common /lundff/ kbias,epshb1,epshb2,powa,powb,sighb,cthb,cthb2,alhb,blhb,sighb2,cdon,cacc,casc,ihpat,nhpat,hpstrg,exvk,exvcut,exvcut2,matcon,sigsa,sig2lcp,asalcp,bsalcp,lcp1,lcp2,ilpst,ilpnd,exvlam,exvcutg,exvcutg2,sig2exv,asaexv,bsaexv
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| 346 | common /pnt/ npnt
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| 347 | common /mol_c/ nmml
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| 348 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
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| 349 | common /pdb_r/ xatp,yatp,zatp
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| 350 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
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| 351 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 352 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 353 | common /lundds/ in,ica,ic,mlvr,iphi,ipsi
|
|---|
| 354 | common /var_l/ fxvr
|
|---|
| 355 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 356 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 357 | common /counter/ enysolct
|
|---|
| 358 | common /var_c/ nmvr
|
|---|
| 359 | common /bounds/ boxsize
|
|---|
| 360 | common /commonrandom/ seed
|
|---|
| 361 | common /zimme/ zimm
|
|---|
| 362 | common /isolty/ itysol,isolscl
|
|---|
| 363 | common /abgncor/ rsstrg
|
|---|
| 364 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 365 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 366 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 367 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 368 | common /bet/ beta
|
|---|
| 369 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 370 | end subroutine metropolis
|
|---|
| 371 | function energy() ! in :smmp:energy.f
|
|---|
| 372 | real*8 :: vdvol
|
|---|
| 373 | real*8 :: asa
|
|---|
| 374 | real*8 :: asap
|
|---|
| 375 | real*8 :: asah
|
|---|
| 376 | real*8 dimension(2600) :: cgat
|
|---|
| 377 | real*8 dimension(2600) :: xbaat
|
|---|
| 378 | real*8 dimension(2600) :: ybaat
|
|---|
| 379 | real*8 dimension(2600) :: zbaat
|
|---|
| 380 | real*8 dimension(2600) :: baat
|
|---|
| 381 | real*8 dimension(2600) :: snbaat
|
|---|
| 382 | real*8 dimension(2600) :: csbaat
|
|---|
| 383 | real*8 dimension(2600) :: xtoat
|
|---|
| 384 | real*8 dimension(2600) :: ytoat
|
|---|
| 385 | real*8 dimension(2600) :: ztoat
|
|---|
| 386 | real*8 dimension(2600) :: toat
|
|---|
| 387 | real*8 dimension(2600) :: sntoat
|
|---|
| 388 | real*8 dimension(2600) :: cstoat
|
|---|
| 389 | real*8 dimension(2600) :: blat
|
|---|
| 390 | real*8 dimension(2602) :: xat
|
|---|
| 391 | real*8 dimension(2602) :: yat
|
|---|
| 392 | real*8 dimension(2602) :: zat
|
|---|
| 393 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 394 | integer*4 dimension(100) :: ind_alf
|
|---|
| 395 | logical dimension(18) :: do_s
|
|---|
| 396 | logical dimension(18) :: ac_s
|
|---|
| 397 | character dimension(500,4) :: nmrt
|
|---|
| 398 | character dimension(1000,3) :: nmvrrt
|
|---|
| 399 | integer*4 :: nvr
|
|---|
| 400 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 401 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 402 | real*8 dimension(100) :: surfres
|
|---|
| 403 | integer*4 :: ntyhb
|
|---|
| 404 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 405 | integer*4 dimension(100) :: nutyhb
|
|---|
| 406 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 407 | character dimension(4,2600) :: nmat
|
|---|
| 408 | integer*4 :: lunlib
|
|---|
| 409 | integer*4 :: lunseq
|
|---|
| 410 | integer*4 :: lunchg
|
|---|
| 411 | integer*4 :: lunvar
|
|---|
| 412 | integer*4 :: lunrst
|
|---|
| 413 | logical dimension(800) :: isrfvr
|
|---|
| 414 | real*8 dimension(500) :: pbrt
|
|---|
| 415 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 416 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 417 | integer*4 dimension(2600) :: ityat
|
|---|
| 418 | integer*4 dimension(2600) :: iowat
|
|---|
| 419 | integer*4 dimension(2600) :: iyowat
|
|---|
| 420 | integer*4 dimension(2600) :: nbdat
|
|---|
| 421 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 422 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 423 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 424 | real*8 :: ehm
|
|---|
| 425 | real*8 dimension(18) :: atpl
|
|---|
| 426 | real*8 dimension(18) :: efel
|
|---|
| 427 | real*8 dimension(18) :: emin
|
|---|
| 428 | real*8 dimension(18) :: rmin
|
|---|
| 429 | real*8 dimension(4,6) :: chb_s
|
|---|
| 430 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 431 | real*8 dimension(19) :: e0to_s
|
|---|
| 432 | real*8 dimension(19) :: sgto_s
|
|---|
| 433 | real*8 dimension(19) :: rnto_s
|
|---|
| 434 | real*8 :: eps_s
|
|---|
| 435 | real*8 dimension(2000,3) :: spoint
|
|---|
| 436 | logical dimension(18) :: do_f
|
|---|
| 437 | logical dimension(18) :: ac_f
|
|---|
| 438 | character*80 :: reslib
|
|---|
| 439 | character*80 :: seqfil
|
|---|
| 440 | character*80 :: chgfil
|
|---|
| 441 | character*80 :: varfil
|
|---|
| 442 | character*80 :: rstfil
|
|---|
| 443 | integer*4 :: ntlml
|
|---|
| 444 | integer*4 dimension(10) :: irsml1
|
|---|
| 445 | integer*4 dimension(10) :: irsml2
|
|---|
| 446 | integer*4 dimension(10) :: ivrml1
|
|---|
| 447 | integer*4 dimension(10) :: nvrml
|
|---|
| 448 | integer*4 dimension(10) :: imsml1
|
|---|
| 449 | integer*4 dimension(10) :: nmsml
|
|---|
| 450 | integer*4 dimension(10) :: iadml1
|
|---|
| 451 | integer*4 dimension(10) :: nadml
|
|---|
| 452 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 453 | integer*4 dimension(2600) :: ixatp
|
|---|
| 454 | integer*4 :: ireg
|
|---|
| 455 | real*8 dimension(100) :: blath
|
|---|
| 456 | real*8 dimension(100) :: baath
|
|---|
| 457 | real*8 dimension(100) :: toath
|
|---|
| 458 | real*8 dimension(100) :: cgath
|
|---|
| 459 | integer*4 dimension(100,100) :: iref
|
|---|
| 460 | integer*4 :: nci
|
|---|
| 461 | logical :: flex
|
|---|
| 462 | logical :: tesgrd
|
|---|
| 463 | logical :: sh2
|
|---|
| 464 | logical :: epsd
|
|---|
| 465 | integer*4 :: ientyp
|
|---|
| 466 | real*8 :: rgyh
|
|---|
| 467 | real*8 :: rgyp
|
|---|
| 468 | integer*4 :: idloa
|
|---|
| 469 | integer*4 :: idloz
|
|---|
| 470 | integer*4 :: idupa
|
|---|
| 471 | integer*4 :: idupz
|
|---|
| 472 | integer :: myrank
|
|---|
| 473 | integer :: no
|
|---|
| 474 | integer :: my_mpi_comm
|
|---|
| 475 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 476 | character dimension(100,4) :: nmath
|
|---|
| 477 | character dimension(100,3) :: nmvrh
|
|---|
| 478 | integer*4 dimension(100) :: ityath
|
|---|
| 479 | integer*4 dimension(100) :: iowath
|
|---|
| 480 | integer*4 dimension(100) :: iyowath
|
|---|
| 481 | integer*4 dimension(100) :: nbdath
|
|---|
| 482 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 483 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 484 | integer*4 dimension(100) :: ityvrh
|
|---|
| 485 | integer*4 dimension(100) :: iclvrh
|
|---|
| 486 | integer*4 dimension(100) :: iatvrh
|
|---|
| 487 | character dimension(100,4) :: seq
|
|---|
| 488 | real*8 dimension(2600) :: rvdw
|
|---|
| 489 | real*8 dimension(2600) :: sigma
|
|---|
| 490 | real*8 dimension(2600,3) :: gradan
|
|---|
| 491 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 492 | integer*4 :: npnt
|
|---|
| 493 | character dimension(10,80) :: nmml
|
|---|
| 494 | real*8 dimension(18,18) :: cij
|
|---|
| 495 | real*8 dimension(18,18) :: aij
|
|---|
| 496 | real*8 dimension(18,18) :: a14
|
|---|
| 497 | real*8 dimension(18,18) :: chb
|
|---|
| 498 | real*8 dimension(18,18) :: ahb
|
|---|
| 499 | real*8 dimension(19) :: e0to
|
|---|
| 500 | real*8 dimension(19) :: sgto
|
|---|
| 501 | real*8 dimension(19) :: rnto
|
|---|
| 502 | real*8 dimension(19) :: esnto
|
|---|
| 503 | real*8 :: conv
|
|---|
| 504 | real*8 :: plt
|
|---|
| 505 | real*8 :: slp
|
|---|
| 506 | real*8 :: cohb
|
|---|
| 507 | integer*4 dimension(100) :: iatrs1
|
|---|
| 508 | integer*4 dimension(100) :: iatrs2
|
|---|
| 509 | integer*4 dimension(100) :: ixatrs
|
|---|
| 510 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 511 | integer*4 dimension(100) :: nvrrs
|
|---|
| 512 | integer*4 :: ntlrt
|
|---|
| 513 | integer*4 :: ntlsu
|
|---|
| 514 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 515 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 516 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 517 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 518 | integer*4 dimension(800) :: nrtsu
|
|---|
| 519 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 520 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 521 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 522 | real*8 dimension(3,10) :: rfpt
|
|---|
| 523 | real*8 dimension(6,10) :: gbpr
|
|---|
| 524 | real*8 dimension(3,10) :: xrfax
|
|---|
| 525 | real*8 dimension(3,10) :: yrfax
|
|---|
| 526 | real*8 dimension(3,10) :: zrfax
|
|---|
| 527 | logical dimension(800) :: fxvr
|
|---|
| 528 | real*8 :: eyel
|
|---|
| 529 | real*8 :: eyvw
|
|---|
| 530 | real*8 :: eyhb
|
|---|
| 531 | real*8 :: eyvr
|
|---|
| 532 | real*8 :: eysm
|
|---|
| 533 | real*8 :: eysl
|
|---|
| 534 | real*8 :: eyrg
|
|---|
| 535 | real*8 :: eyslh
|
|---|
| 536 | real*8 :: eyslp
|
|---|
| 537 | real*8 :: eyab
|
|---|
| 538 | real*8 :: eysmi
|
|---|
| 539 | real*8 :: eyhbi
|
|---|
| 540 | real*8 :: eyeli
|
|---|
| 541 | real*8 :: eyvwi
|
|---|
| 542 | real*8 dimension(800) :: gdeyvr
|
|---|
| 543 | real*8 dimension(800) :: gdeyrg
|
|---|
| 544 | real*8 dimension(800) :: gdeysl
|
|---|
| 545 | real*8 dimension(60) :: gdeygb
|
|---|
| 546 | real*8 :: wtey
|
|---|
| 547 | real*8 :: wtrg
|
|---|
| 548 | integer*4 dimension(800) :: iatvr
|
|---|
| 549 | integer*4 dimension(800) :: ityvr
|
|---|
| 550 | integer*4 dimension(800) :: iclvr
|
|---|
| 551 | integer*4 dimension(800) :: iorvr
|
|---|
| 552 | integer*4 dimension(800) :: imsvr1
|
|---|
| 553 | integer*4 dimension(800) :: imsvr2
|
|---|
| 554 | integer*4 dimension(2400) :: latms1
|
|---|
| 555 | integer*4 dimension(2400) :: latms2
|
|---|
| 556 | integer*4 dimension(800) :: iadvr1
|
|---|
| 557 | integer*4 dimension(800) :: iadvr2
|
|---|
| 558 | integer*4 dimension(800) :: ladvr
|
|---|
| 559 | integer*4 dimension(800) :: idvr
|
|---|
| 560 | integer :: enysolct
|
|---|
| 561 | character dimension(3,800) :: nmvr
|
|---|
| 562 | real*8 :: boxsize
|
|---|
| 563 | integer :: seed
|
|---|
| 564 | character*100 :: zimm
|
|---|
| 565 | integer*4 :: itysol
|
|---|
| 566 | logical :: isolscl
|
|---|
| 567 | real*8 dimension(100) :: rsstrg
|
|---|
| 568 | character dimension(35,4) :: rsnmcd
|
|---|
| 569 | character dimension(35) :: onltcd
|
|---|
| 570 | logical :: rndord
|
|---|
| 571 | integer :: upchswitch
|
|---|
| 572 | double precision :: bgsprob
|
|---|
| 573 | integer*4 dimension(10) :: nvwml
|
|---|
| 574 | integer*4 dimension(10) :: ivwml1
|
|---|
| 575 | integer*4 dimension(10) :: n14ml
|
|---|
| 576 | integer*4 dimension(10) :: i14ml1
|
|---|
| 577 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 578 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 579 | integer*4 dimension(2600) :: i14at1
|
|---|
| 580 | integer*4 dimension(2600) :: i14at2
|
|---|
| 581 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 582 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 583 | integer*4 dimension(10400) :: l14at
|
|---|
| 584 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 585 | integer*4 dimension(10400) :: ixat14
|
|---|
| 586 | real*8 dimension(800) :: olvlvr
|
|---|
| 587 | real*8 dimension(800) :: vlvr
|
|---|
| 588 | real*8 dimension(800) :: axvr
|
|---|
| 589 | real*8 :: beta
|
|---|
| 590 | real*8 dimension(18,18) :: c_f
|
|---|
| 591 | real*8 dimension(18,18) :: a_f
|
|---|
| 592 | real*8 dimension(4,6) :: chb_f
|
|---|
| 593 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 594 | real*8 dimension(19) :: e0to_f
|
|---|
| 595 | real*8 dimension(19) :: sgto_f
|
|---|
| 596 | real*8 dimension(19) :: rnto_f
|
|---|
| 597 | real*8 :: plt_f
|
|---|
| 598 | real*8 :: slp_f
|
|---|
| 599 | real*8 :: cohb_f
|
|---|
| 600 | real*8 :: energy
|
|---|
| 601 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 602 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 603 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 604 | common /sche_l/ do_s,ac_s
|
|---|
| 605 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 606 | common /mol_par/ nvr
|
|---|
| 607 | common /sol/ coef_sl,rad_vdw
|
|---|
| 608 | common /ressurf/ surfres
|
|---|
| 609 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 610 | common /atm_c/ nmat
|
|---|
| 611 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 612 | common /refstr/ isrfvr
|
|---|
| 613 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 614 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 615 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 616 | common /tes/ spoint
|
|---|
| 617 | common /flex_l/ do_f,ac_f
|
|---|
| 618 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 619 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 620 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 621 | common /jref/ iref,nci
|
|---|
| 622 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 623 | common /rgy/ rgyh,rgyp
|
|---|
| 624 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 625 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 626 | common /help_c/ nmath,nmvrh
|
|---|
| 627 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 628 | common /res_c/ seq
|
|---|
| 629 | common /solvent/ rvdw,sigma
|
|---|
| 630 | common /deriv/ gradan
|
|---|
| 631 | common /epar_i/ ihbty
|
|---|
| 632 | common /pnt/ npnt
|
|---|
| 633 | common /mol_c/ nmml
|
|---|
| 634 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 635 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 636 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 637 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 638 | common /var_l/ fxvr
|
|---|
| 639 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 640 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 641 | common /counter/ enysolct
|
|---|
| 642 | common /var_c/ nmvr
|
|---|
| 643 | common /bounds/ boxsize
|
|---|
| 644 | common /commonrandom/ seed
|
|---|
| 645 | common /zimme/ zimm
|
|---|
| 646 | common /isolty/ itysol,isolscl
|
|---|
| 647 | common /abgncor/ rsstrg
|
|---|
| 648 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 649 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 650 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 651 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 652 | common /bet/ beta
|
|---|
| 653 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 654 | end function energy
|
|---|
| 655 | subroutine minim(imin,maxit,eps) ! in :smmp:minim.f
|
|---|
| 656 | integer*4 intent(in) :: imin
|
|---|
| 657 | integer*4 intent(in) :: maxit
|
|---|
| 658 | real*8 intent(in) :: eps
|
|---|
| 659 | real*8 :: vdvol
|
|---|
| 660 | real*8 :: asa
|
|---|
| 661 | real*8 :: asap
|
|---|
| 662 | real*8 :: asah
|
|---|
| 663 | real*8 dimension(2600) :: cgat
|
|---|
| 664 | real*8 dimension(2600) :: xbaat
|
|---|
| 665 | real*8 dimension(2600) :: ybaat
|
|---|
| 666 | real*8 dimension(2600) :: zbaat
|
|---|
| 667 | real*8 dimension(2600) :: baat
|
|---|
| 668 | real*8 dimension(2600) :: snbaat
|
|---|
| 669 | real*8 dimension(2600) :: csbaat
|
|---|
| 670 | real*8 dimension(2600) :: xtoat
|
|---|
| 671 | real*8 dimension(2600) :: ytoat
|
|---|
| 672 | real*8 dimension(2600) :: ztoat
|
|---|
| 673 | real*8 dimension(2600) :: toat
|
|---|
| 674 | real*8 dimension(2600) :: sntoat
|
|---|
| 675 | real*8 dimension(2600) :: cstoat
|
|---|
| 676 | real*8 dimension(2600) :: blat
|
|---|
| 677 | real*8 dimension(2602) :: xat
|
|---|
| 678 | real*8 dimension(2602) :: yat
|
|---|
| 679 | real*8 dimension(2602) :: zat
|
|---|
| 680 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 681 | integer*4 dimension(100) :: ind_alf
|
|---|
| 682 | logical dimension(18) :: do_s
|
|---|
| 683 | logical dimension(18) :: ac_s
|
|---|
| 684 | character dimension(500,4) :: nmrt
|
|---|
| 685 | character dimension(1000,3) :: nmvrrt
|
|---|
| 686 | integer*4 :: nvr
|
|---|
| 687 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 688 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 689 | real*8 dimension(100) :: surfres
|
|---|
| 690 | integer*4 :: ntyhb
|
|---|
| 691 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 692 | integer*4 dimension(100) :: nutyhb
|
|---|
| 693 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 694 | character dimension(4,2600) :: nmat
|
|---|
| 695 | integer*4 :: lunlib
|
|---|
| 696 | integer*4 :: lunseq
|
|---|
| 697 | integer*4 :: lunchg
|
|---|
| 698 | integer*4 :: lunvar
|
|---|
| 699 | integer*4 :: lunrst
|
|---|
| 700 | logical dimension(800) :: isrfvr
|
|---|
| 701 | real*8 dimension(500) :: pbrt
|
|---|
| 702 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 703 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 704 | integer*4 dimension(2600) :: ityat
|
|---|
| 705 | integer*4 dimension(2600) :: iowat
|
|---|
| 706 | integer*4 dimension(2600) :: iyowat
|
|---|
| 707 | integer*4 dimension(2600) :: nbdat
|
|---|
| 708 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 709 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 710 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 711 | real*8 :: ehm
|
|---|
| 712 | real*8 dimension(18) :: atpl
|
|---|
| 713 | real*8 dimension(18) :: efel
|
|---|
| 714 | real*8 dimension(18) :: emin
|
|---|
| 715 | real*8 dimension(18) :: rmin
|
|---|
| 716 | real*8 dimension(4,6) :: chb_s
|
|---|
| 717 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 718 | real*8 dimension(19) :: e0to_s
|
|---|
| 719 | real*8 dimension(19) :: sgto_s
|
|---|
| 720 | real*8 dimension(19) :: rnto_s
|
|---|
| 721 | real*8 :: eps_s
|
|---|
| 722 | real*8 dimension(2000,3) :: spoint
|
|---|
| 723 | logical dimension(18) :: do_f
|
|---|
| 724 | logical dimension(18) :: ac_f
|
|---|
| 725 | character*80 :: reslib
|
|---|
| 726 | character*80 :: seqfil
|
|---|
| 727 | character*80 :: chgfil
|
|---|
| 728 | character*80 :: varfil
|
|---|
| 729 | character*80 :: rstfil
|
|---|
| 730 | integer*4 :: ntlml
|
|---|
| 731 | integer*4 dimension(10) :: irsml1
|
|---|
| 732 | integer*4 dimension(10) :: irsml2
|
|---|
| 733 | integer*4 dimension(10) :: ivrml1
|
|---|
| 734 | integer*4 dimension(10) :: nvrml
|
|---|
| 735 | integer*4 dimension(10) :: imsml1
|
|---|
| 736 | integer*4 dimension(10) :: nmsml
|
|---|
| 737 | integer*4 dimension(10) :: iadml1
|
|---|
| 738 | integer*4 dimension(10) :: nadml
|
|---|
| 739 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 740 | integer*4 dimension(2600) :: ixatp
|
|---|
| 741 | integer*4 :: ireg
|
|---|
| 742 | real*8 dimension(100) :: blath
|
|---|
| 743 | real*8 dimension(100) :: baath
|
|---|
| 744 | real*8 dimension(100) :: toath
|
|---|
| 745 | real*8 dimension(100) :: cgath
|
|---|
| 746 | integer*4 dimension(100,100) :: iref
|
|---|
| 747 | integer*4 :: nci
|
|---|
| 748 | logical :: flex
|
|---|
| 749 | logical :: tesgrd
|
|---|
| 750 | logical :: sh2
|
|---|
| 751 | logical :: epsd
|
|---|
| 752 | integer*4 :: ientyp
|
|---|
| 753 | real*8 :: rgyh
|
|---|
| 754 | real*8 :: rgyp
|
|---|
| 755 | integer*4 :: idloa
|
|---|
| 756 | integer*4 :: idloz
|
|---|
| 757 | integer*4 :: idupa
|
|---|
| 758 | integer*4 :: idupz
|
|---|
| 759 | integer :: myrank
|
|---|
| 760 | integer :: no
|
|---|
| 761 | integer :: my_mpi_comm
|
|---|
| 762 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 763 | character dimension(100,4) :: nmath
|
|---|
| 764 | character dimension(100,3) :: nmvrh
|
|---|
| 765 | integer*4 dimension(100) :: ityath
|
|---|
| 766 | integer*4 dimension(100) :: iowath
|
|---|
| 767 | integer*4 dimension(100) :: iyowath
|
|---|
| 768 | integer*4 dimension(100) :: nbdath
|
|---|
| 769 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 770 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 771 | integer*4 dimension(100) :: ityvrh
|
|---|
| 772 | integer*4 dimension(100) :: iclvrh
|
|---|
| 773 | integer*4 dimension(100) :: iatvrh
|
|---|
| 774 | character dimension(100,4) :: seq
|
|---|
| 775 | real*8 dimension(2600) :: rvdw
|
|---|
| 776 | real*8 dimension(2600) :: sigma
|
|---|
| 777 | real*8 dimension(2600,3) :: gradan
|
|---|
| 778 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 779 | integer*4 :: npnt
|
|---|
| 780 | character dimension(10,80) :: nmml
|
|---|
| 781 | real*8 dimension(18,18) :: cij
|
|---|
| 782 | real*8 dimension(18,18) :: aij
|
|---|
| 783 | real*8 dimension(18,18) :: a14
|
|---|
| 784 | real*8 dimension(18,18) :: chb
|
|---|
| 785 | real*8 dimension(18,18) :: ahb
|
|---|
| 786 | real*8 dimension(19) :: e0to
|
|---|
| 787 | real*8 dimension(19) :: sgto
|
|---|
| 788 | real*8 dimension(19) :: rnto
|
|---|
| 789 | real*8 dimension(19) :: esnto
|
|---|
| 790 | real*8 :: conv
|
|---|
| 791 | real*8 :: plt
|
|---|
| 792 | real*8 :: slp
|
|---|
| 793 | real*8 :: cohb
|
|---|
| 794 | integer*4 dimension(100) :: iatrs1
|
|---|
| 795 | integer*4 dimension(100) :: iatrs2
|
|---|
| 796 | integer*4 dimension(100) :: ixatrs
|
|---|
| 797 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 798 | integer*4 dimension(100) :: nvrrs
|
|---|
| 799 | integer*4 :: ntlrt
|
|---|
| 800 | integer*4 :: ntlsu
|
|---|
| 801 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 802 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 803 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 804 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 805 | integer*4 dimension(800) :: nrtsu
|
|---|
| 806 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 807 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 808 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 809 | real*8 dimension(3,10) :: rfpt
|
|---|
| 810 | real*8 dimension(6,10) :: gbpr
|
|---|
| 811 | real*8 dimension(3,10) :: xrfax
|
|---|
| 812 | real*8 dimension(3,10) :: yrfax
|
|---|
| 813 | real*8 dimension(3,10) :: zrfax
|
|---|
| 814 | logical dimension(800) :: fxvr
|
|---|
| 815 | real*8 :: eyel
|
|---|
| 816 | real*8 :: eyvw
|
|---|
| 817 | real*8 :: eyhb
|
|---|
| 818 | real*8 :: eyvr
|
|---|
| 819 | real*8 :: eysm
|
|---|
| 820 | real*8 :: eysl
|
|---|
| 821 | real*8 :: eyrg
|
|---|
| 822 | real*8 :: eyslh
|
|---|
| 823 | real*8 :: eyslp
|
|---|
| 824 | real*8 :: eyab
|
|---|
| 825 | real*8 :: eysmi
|
|---|
| 826 | real*8 :: eyhbi
|
|---|
| 827 | real*8 :: eyeli
|
|---|
| 828 | real*8 :: eyvwi
|
|---|
| 829 | real*8 dimension(800) :: gdeyvr
|
|---|
| 830 | real*8 dimension(800) :: gdeyrg
|
|---|
| 831 | real*8 dimension(800) :: gdeysl
|
|---|
| 832 | real*8 dimension(60) :: gdeygb
|
|---|
| 833 | real*8 :: wtey
|
|---|
| 834 | real*8 :: wtrg
|
|---|
| 835 | integer*4 dimension(800) :: iatvr
|
|---|
| 836 | integer*4 dimension(800) :: ityvr
|
|---|
| 837 | integer*4 dimension(800) :: iclvr
|
|---|
| 838 | integer*4 dimension(800) :: iorvr
|
|---|
| 839 | integer*4 dimension(800) :: imsvr1
|
|---|
| 840 | integer*4 dimension(800) :: imsvr2
|
|---|
| 841 | integer*4 dimension(2400) :: latms1
|
|---|
| 842 | integer*4 dimension(2400) :: latms2
|
|---|
| 843 | integer*4 dimension(800) :: iadvr1
|
|---|
| 844 | integer*4 dimension(800) :: iadvr2
|
|---|
| 845 | integer*4 dimension(800) :: ladvr
|
|---|
| 846 | integer*4 dimension(800) :: idvr
|
|---|
| 847 | integer :: enysolct
|
|---|
| 848 | character dimension(3,800) :: nmvr
|
|---|
| 849 | real*8 :: boxsize
|
|---|
| 850 | integer :: seed
|
|---|
| 851 | character*100 :: zimm
|
|---|
| 852 | integer*4 :: itysol
|
|---|
| 853 | logical :: isolscl
|
|---|
| 854 | real*8 dimension(100) :: rsstrg
|
|---|
| 855 | character dimension(35,4) :: rsnmcd
|
|---|
| 856 | character dimension(35) :: onltcd
|
|---|
| 857 | logical :: rndord
|
|---|
| 858 | integer :: upchswitch
|
|---|
| 859 | double precision :: bgsprob
|
|---|
| 860 | integer*4 dimension(10) :: nvwml
|
|---|
| 861 | integer*4 dimension(10) :: ivwml1
|
|---|
| 862 | integer*4 dimension(10) :: n14ml
|
|---|
| 863 | integer*4 dimension(10) :: i14ml1
|
|---|
| 864 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 865 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 866 | integer*4 dimension(2600) :: i14at1
|
|---|
| 867 | integer*4 dimension(2600) :: i14at2
|
|---|
| 868 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 869 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 870 | integer*4 dimension(10400) :: l14at
|
|---|
| 871 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 872 | integer*4 dimension(10400) :: ixat14
|
|---|
| 873 | real*8 dimension(800) :: olvlvr
|
|---|
| 874 | real*8 dimension(800) :: vlvr
|
|---|
| 875 | real*8 dimension(800) :: axvr
|
|---|
| 876 | real*8 :: beta
|
|---|
| 877 | real*8 dimension(18,18) :: c_f
|
|---|
| 878 | real*8 dimension(18,18) :: a_f
|
|---|
| 879 | real*8 dimension(4,6) :: chb_f
|
|---|
| 880 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 881 | real*8 dimension(19) :: e0to_f
|
|---|
| 882 | real*8 dimension(19) :: sgto_f
|
|---|
| 883 | real*8 dimension(19) :: rnto_f
|
|---|
| 884 | real*8 :: plt_f
|
|---|
| 885 | real*8 :: slp_f
|
|---|
| 886 | real*8 :: cohb_f
|
|---|
| 887 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 888 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 889 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 890 | common /sche_l/ do_s,ac_s
|
|---|
| 891 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 892 | common /mol_par/ nvr
|
|---|
| 893 | common /sol/ coef_sl,rad_vdw
|
|---|
| 894 | common /ressurf/ surfres
|
|---|
| 895 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 896 | common /atm_c/ nmat
|
|---|
| 897 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 898 | common /refstr/ isrfvr
|
|---|
| 899 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 900 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 901 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 902 | common /tes/ spoint
|
|---|
| 903 | common /flex_l/ do_f,ac_f
|
|---|
| 904 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 905 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 906 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 907 | common /jref/ iref,nci
|
|---|
| 908 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 909 | common /rgy/ rgyh,rgyp
|
|---|
| 910 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 911 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 912 | common /help_c/ nmath,nmvrh
|
|---|
| 913 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 914 | common /res_c/ seq
|
|---|
| 915 | common /solvent/ rvdw,sigma
|
|---|
| 916 | common /deriv/ gradan
|
|---|
| 917 | common /epar_i/ ihbty
|
|---|
| 918 | common /pnt/ npnt
|
|---|
| 919 | common /mol_c/ nmml
|
|---|
| 920 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 921 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 922 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 923 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 924 | common /var_l/ fxvr
|
|---|
| 925 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 926 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 927 | common /counter/ enysolct
|
|---|
| 928 | common /var_c/ nmvr
|
|---|
| 929 | common /bounds/ boxsize
|
|---|
| 930 | common /commonrandom/ seed
|
|---|
| 931 | common /zimme/ zimm
|
|---|
| 932 | common /isolty/ itysol,isolscl
|
|---|
| 933 | common /abgncor/ rsstrg
|
|---|
| 934 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 935 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 936 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 937 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 938 | common /bet/ beta
|
|---|
| 939 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 940 | end subroutine minim
|
|---|
| 941 | subroutine contacts(ncn,nham2,dham) ! in :smmp:contacts.f
|
|---|
| 942 | integer*4 intent(out) :: ncn
|
|---|
| 943 | integer*4 intent(out) :: nham2
|
|---|
| 944 | real*8 intent(out) :: dham
|
|---|
| 945 | real*8 :: vdvol
|
|---|
| 946 | real*8 :: asa
|
|---|
| 947 | real*8 :: asap
|
|---|
| 948 | real*8 :: asah
|
|---|
| 949 | real*8 dimension(2600) :: cgat
|
|---|
| 950 | real*8 dimension(2600) :: xbaat
|
|---|
| 951 | real*8 dimension(2600) :: ybaat
|
|---|
| 952 | real*8 dimension(2600) :: zbaat
|
|---|
| 953 | real*8 dimension(2600) :: baat
|
|---|
| 954 | real*8 dimension(2600) :: snbaat
|
|---|
| 955 | real*8 dimension(2600) :: csbaat
|
|---|
| 956 | real*8 dimension(2600) :: xtoat
|
|---|
| 957 | real*8 dimension(2600) :: ytoat
|
|---|
| 958 | real*8 dimension(2600) :: ztoat
|
|---|
| 959 | real*8 dimension(2600) :: toat
|
|---|
| 960 | real*8 dimension(2600) :: sntoat
|
|---|
| 961 | real*8 dimension(2600) :: cstoat
|
|---|
| 962 | real*8 dimension(2600) :: blat
|
|---|
| 963 | real*8 dimension(2602) :: xat
|
|---|
| 964 | real*8 dimension(2602) :: yat
|
|---|
| 965 | real*8 dimension(2602) :: zat
|
|---|
| 966 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 967 | integer*4 dimension(100) :: ind_alf
|
|---|
| 968 | logical dimension(18) :: do_s
|
|---|
| 969 | logical dimension(18) :: ac_s
|
|---|
| 970 | character dimension(500,4) :: nmrt
|
|---|
| 971 | character dimension(1000,3) :: nmvrrt
|
|---|
| 972 | integer*4 :: nvr
|
|---|
| 973 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 974 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 975 | real*8 dimension(100) :: surfres
|
|---|
| 976 | integer*4 :: ntyhb
|
|---|
| 977 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 978 | integer*4 dimension(100) :: nutyhb
|
|---|
| 979 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 980 | character dimension(4,2600) :: nmat
|
|---|
| 981 | integer*4 :: lunlib
|
|---|
| 982 | integer*4 :: lunseq
|
|---|
| 983 | integer*4 :: lunchg
|
|---|
| 984 | integer*4 :: lunvar
|
|---|
| 985 | integer*4 :: lunrst
|
|---|
| 986 | logical dimension(800) :: isrfvr
|
|---|
| 987 | real*8 dimension(500) :: pbrt
|
|---|
| 988 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 989 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 990 | integer*4 dimension(2600) :: ityat
|
|---|
| 991 | integer*4 dimension(2600) :: iowat
|
|---|
| 992 | integer*4 dimension(2600) :: iyowat
|
|---|
| 993 | integer*4 dimension(2600) :: nbdat
|
|---|
| 994 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 995 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 996 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 997 | real*8 :: ehm
|
|---|
| 998 | real*8 dimension(18) :: atpl
|
|---|
| 999 | real*8 dimension(18) :: efel
|
|---|
| 1000 | real*8 dimension(18) :: emin
|
|---|
| 1001 | real*8 dimension(18) :: rmin
|
|---|
| 1002 | real*8 dimension(4,6) :: chb_s
|
|---|
| 1003 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 1004 | real*8 dimension(19) :: e0to_s
|
|---|
| 1005 | real*8 dimension(19) :: sgto_s
|
|---|
| 1006 | real*8 dimension(19) :: rnto_s
|
|---|
| 1007 | real*8 :: eps_s
|
|---|
| 1008 | real*8 dimension(2000,3) :: spoint
|
|---|
| 1009 | logical dimension(18) :: do_f
|
|---|
| 1010 | logical dimension(18) :: ac_f
|
|---|
| 1011 | character*80 :: reslib
|
|---|
| 1012 | character*80 :: seqfil
|
|---|
| 1013 | character*80 :: chgfil
|
|---|
| 1014 | character*80 :: varfil
|
|---|
| 1015 | character*80 :: rstfil
|
|---|
| 1016 | integer*4 :: ntlml
|
|---|
| 1017 | integer*4 dimension(10) :: irsml1
|
|---|
| 1018 | integer*4 dimension(10) :: irsml2
|
|---|
| 1019 | integer*4 dimension(10) :: ivrml1
|
|---|
| 1020 | integer*4 dimension(10) :: nvrml
|
|---|
| 1021 | integer*4 dimension(10) :: imsml1
|
|---|
| 1022 | integer*4 dimension(10) :: nmsml
|
|---|
| 1023 | integer*4 dimension(10) :: iadml1
|
|---|
| 1024 | integer*4 dimension(10) :: nadml
|
|---|
| 1025 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 1026 | integer*4 dimension(2600) :: ixatp
|
|---|
| 1027 | integer*4 :: ireg
|
|---|
| 1028 | real*8 dimension(100) :: blath
|
|---|
| 1029 | real*8 dimension(100) :: baath
|
|---|
| 1030 | real*8 dimension(100) :: toath
|
|---|
| 1031 | real*8 dimension(100) :: cgath
|
|---|
| 1032 | integer*4 dimension(100,100) :: iref
|
|---|
| 1033 | integer*4 :: nci
|
|---|
| 1034 | logical :: flex
|
|---|
| 1035 | logical :: tesgrd
|
|---|
| 1036 | logical :: sh2
|
|---|
| 1037 | logical :: epsd
|
|---|
| 1038 | integer*4 :: ientyp
|
|---|
| 1039 | real*8 :: rgyh
|
|---|
| 1040 | real*8 :: rgyp
|
|---|
| 1041 | integer*4 :: idloa
|
|---|
| 1042 | integer*4 :: idloz
|
|---|
| 1043 | integer*4 :: idupa
|
|---|
| 1044 | integer*4 :: idupz
|
|---|
| 1045 | integer :: myrank
|
|---|
| 1046 | integer :: no
|
|---|
| 1047 | integer :: my_mpi_comm
|
|---|
| 1048 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 1049 | character dimension(100,4) :: nmath
|
|---|
| 1050 | character dimension(100,3) :: nmvrh
|
|---|
| 1051 | integer*4 dimension(100) :: ityath
|
|---|
| 1052 | integer*4 dimension(100) :: iowath
|
|---|
| 1053 | integer*4 dimension(100) :: iyowath
|
|---|
| 1054 | integer*4 dimension(100) :: nbdath
|
|---|
| 1055 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 1056 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 1057 | integer*4 dimension(100) :: ityvrh
|
|---|
| 1058 | integer*4 dimension(100) :: iclvrh
|
|---|
| 1059 | integer*4 dimension(100) :: iatvrh
|
|---|
| 1060 | character dimension(100,4) :: seq
|
|---|
| 1061 | real*8 dimension(2600) :: rvdw
|
|---|
| 1062 | real*8 dimension(2600) :: sigma
|
|---|
| 1063 | real*8 dimension(2600,3) :: gradan
|
|---|
| 1064 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 1065 | integer*4 :: npnt
|
|---|
| 1066 | character dimension(10,80) :: nmml
|
|---|
| 1067 | real*8 dimension(18,18) :: cij
|
|---|
| 1068 | real*8 dimension(18,18) :: aij
|
|---|
| 1069 | real*8 dimension(18,18) :: a14
|
|---|
| 1070 | real*8 dimension(18,18) :: chb
|
|---|
| 1071 | real*8 dimension(18,18) :: ahb
|
|---|
| 1072 | real*8 dimension(19) :: e0to
|
|---|
| 1073 | real*8 dimension(19) :: sgto
|
|---|
| 1074 | real*8 dimension(19) :: rnto
|
|---|
| 1075 | real*8 dimension(19) :: esnto
|
|---|
| 1076 | real*8 :: conv
|
|---|
| 1077 | real*8 :: plt
|
|---|
| 1078 | real*8 :: slp
|
|---|
| 1079 | real*8 :: cohb
|
|---|
| 1080 | integer*4 dimension(100) :: iatrs1
|
|---|
| 1081 | integer*4 dimension(100) :: iatrs2
|
|---|
| 1082 | integer*4 dimension(100) :: ixatrs
|
|---|
| 1083 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 1084 | integer*4 dimension(100) :: nvrrs
|
|---|
| 1085 | integer*4 :: ntlrt
|
|---|
| 1086 | integer*4 :: ntlsu
|
|---|
| 1087 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 1088 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 1089 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 1090 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 1091 | integer*4 dimension(800) :: nrtsu
|
|---|
| 1092 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 1093 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 1094 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 1095 | real*8 dimension(3,10) :: rfpt
|
|---|
| 1096 | real*8 dimension(6,10) :: gbpr
|
|---|
| 1097 | real*8 dimension(3,10) :: xrfax
|
|---|
| 1098 | real*8 dimension(3,10) :: yrfax
|
|---|
| 1099 | real*8 dimension(3,10) :: zrfax
|
|---|
| 1100 | logical dimension(800) :: fxvr
|
|---|
| 1101 | real*8 :: eyel
|
|---|
| 1102 | real*8 :: eyvw
|
|---|
| 1103 | real*8 :: eyhb
|
|---|
| 1104 | real*8 :: eyvr
|
|---|
| 1105 | real*8 :: eysm
|
|---|
| 1106 | real*8 :: eysl
|
|---|
| 1107 | real*8 :: eyrg
|
|---|
| 1108 | real*8 :: eyslh
|
|---|
| 1109 | real*8 :: eyslp
|
|---|
| 1110 | real*8 :: eyab
|
|---|
| 1111 | real*8 :: eysmi
|
|---|
| 1112 | real*8 :: eyhbi
|
|---|
| 1113 | real*8 :: eyeli
|
|---|
| 1114 | real*8 :: eyvwi
|
|---|
| 1115 | real*8 dimension(800) :: gdeyvr
|
|---|
| 1116 | real*8 dimension(800) :: gdeyrg
|
|---|
| 1117 | real*8 dimension(800) :: gdeysl
|
|---|
| 1118 | real*8 dimension(60) :: gdeygb
|
|---|
| 1119 | real*8 :: wtey
|
|---|
| 1120 | real*8 :: wtrg
|
|---|
| 1121 | integer*4 dimension(800) :: iatvr
|
|---|
| 1122 | integer*4 dimension(800) :: ityvr
|
|---|
| 1123 | integer*4 dimension(800) :: iclvr
|
|---|
| 1124 | integer*4 dimension(800) :: iorvr
|
|---|
| 1125 | integer*4 dimension(800) :: imsvr1
|
|---|
| 1126 | integer*4 dimension(800) :: imsvr2
|
|---|
| 1127 | integer*4 dimension(2400) :: latms1
|
|---|
| 1128 | integer*4 dimension(2400) :: latms2
|
|---|
| 1129 | integer*4 dimension(800) :: iadvr1
|
|---|
| 1130 | integer*4 dimension(800) :: iadvr2
|
|---|
| 1131 | integer*4 dimension(800) :: ladvr
|
|---|
| 1132 | integer*4 dimension(800) :: idvr
|
|---|
| 1133 | integer :: enysolct
|
|---|
| 1134 | character dimension(3,800) :: nmvr
|
|---|
| 1135 | real*8 :: boxsize
|
|---|
| 1136 | integer :: seed
|
|---|
| 1137 | character*100 :: zimm
|
|---|
| 1138 | integer*4 :: itysol
|
|---|
| 1139 | logical :: isolscl
|
|---|
| 1140 | real*8 dimension(100) :: rsstrg
|
|---|
| 1141 | character dimension(35,4) :: rsnmcd
|
|---|
| 1142 | character dimension(35) :: onltcd
|
|---|
| 1143 | logical :: rndord
|
|---|
| 1144 | integer :: upchswitch
|
|---|
| 1145 | double precision :: bgsprob
|
|---|
| 1146 | integer*4 dimension(10) :: nvwml
|
|---|
| 1147 | integer*4 dimension(10) :: ivwml1
|
|---|
| 1148 | integer*4 dimension(10) :: n14ml
|
|---|
| 1149 | integer*4 dimension(10) :: i14ml1
|
|---|
| 1150 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 1151 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 1152 | integer*4 dimension(2600) :: i14at1
|
|---|
| 1153 | integer*4 dimension(2600) :: i14at2
|
|---|
| 1154 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 1155 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 1156 | integer*4 dimension(10400) :: l14at
|
|---|
| 1157 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 1158 | integer*4 dimension(10400) :: ixat14
|
|---|
| 1159 | real*8 dimension(800) :: olvlvr
|
|---|
| 1160 | real*8 dimension(800) :: vlvr
|
|---|
| 1161 | real*8 dimension(800) :: axvr
|
|---|
| 1162 | real*8 :: beta
|
|---|
| 1163 | real*8 dimension(18,18) :: c_f
|
|---|
| 1164 | real*8 dimension(18,18) :: a_f
|
|---|
| 1165 | real*8 dimension(4,6) :: chb_f
|
|---|
| 1166 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 1167 | real*8 dimension(19) :: e0to_f
|
|---|
| 1168 | real*8 dimension(19) :: sgto_f
|
|---|
| 1169 | real*8 dimension(19) :: rnto_f
|
|---|
| 1170 | real*8 :: plt_f
|
|---|
| 1171 | real*8 :: slp_f
|
|---|
| 1172 | real*8 :: cohb_f
|
|---|
| 1173 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 1174 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 1175 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 1176 | common /sche_l/ do_s,ac_s
|
|---|
| 1177 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 1178 | common /mol_par/ nvr
|
|---|
| 1179 | common /sol/ coef_sl,rad_vdw
|
|---|
| 1180 | common /ressurf/ surfres
|
|---|
| 1181 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 1182 | common /atm_c/ nmat
|
|---|
| 1183 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 1184 | common /refstr/ isrfvr
|
|---|
| 1185 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 1186 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 1187 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 1188 | common /tes/ spoint
|
|---|
| 1189 | common /flex_l/ do_f,ac_f
|
|---|
| 1190 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 1191 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 1192 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 1193 | common /jref/ iref,nci
|
|---|
| 1194 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 1195 | common /rgy/ rgyh,rgyp
|
|---|
| 1196 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 1197 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 1198 | common /help_c/ nmath,nmvrh
|
|---|
| 1199 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 1200 | common /res_c/ seq
|
|---|
| 1201 | common /solvent/ rvdw,sigma
|
|---|
| 1202 | common /deriv/ gradan
|
|---|
| 1203 | common /epar_i/ ihbty
|
|---|
| 1204 | common /pnt/ npnt
|
|---|
| 1205 | common /mol_c/ nmml
|
|---|
| 1206 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 1207 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 1208 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 1209 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 1210 | common /var_l/ fxvr
|
|---|
| 1211 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 1212 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 1213 | common /counter/ enysolct
|
|---|
| 1214 | common /var_c/ nmvr
|
|---|
| 1215 | common /bounds/ boxsize
|
|---|
| 1216 | common /commonrandom/ seed
|
|---|
| 1217 | common /zimme/ zimm
|
|---|
| 1218 | common /isolty/ itysol,isolscl
|
|---|
| 1219 | common /abgncor/ rsstrg
|
|---|
| 1220 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 1221 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 1222 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 1223 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 1224 | common /bet/ beta
|
|---|
| 1225 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 1226 | end subroutine contacts
|
|---|
| 1227 | subroutine hbond(nml,mhb,ipr) ! in :smmp:hbond.f
|
|---|
| 1228 | integer*4 :: nml
|
|---|
| 1229 | integer*4 intent(out) :: mhb
|
|---|
| 1230 | integer*4 :: ipr
|
|---|
| 1231 | real*8 :: vdvol
|
|---|
| 1232 | real*8 :: asa
|
|---|
| 1233 | real*8 :: asap
|
|---|
| 1234 | real*8 :: asah
|
|---|
| 1235 | real*8 dimension(2600) :: cgat
|
|---|
| 1236 | real*8 dimension(2600) :: xbaat
|
|---|
| 1237 | real*8 dimension(2600) :: ybaat
|
|---|
| 1238 | real*8 dimension(2600) :: zbaat
|
|---|
| 1239 | real*8 dimension(2600) :: baat
|
|---|
| 1240 | real*8 dimension(2600) :: snbaat
|
|---|
| 1241 | real*8 dimension(2600) :: csbaat
|
|---|
| 1242 | real*8 dimension(2600) :: xtoat
|
|---|
| 1243 | real*8 dimension(2600) :: ytoat
|
|---|
| 1244 | real*8 dimension(2600) :: ztoat
|
|---|
| 1245 | real*8 dimension(2600) :: toat
|
|---|
| 1246 | real*8 dimension(2600) :: sntoat
|
|---|
| 1247 | real*8 dimension(2600) :: cstoat
|
|---|
| 1248 | real*8 dimension(2600) :: blat
|
|---|
| 1249 | real*8 dimension(2602) :: xat
|
|---|
| 1250 | real*8 dimension(2602) :: yat
|
|---|
| 1251 | real*8 dimension(2602) :: zat
|
|---|
| 1252 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 1253 | integer*4 dimension(100) :: ind_alf
|
|---|
| 1254 | logical dimension(18) :: do_s
|
|---|
| 1255 | logical dimension(18) :: ac_s
|
|---|
| 1256 | character dimension(500,4) :: nmrt
|
|---|
| 1257 | character dimension(1000,3) :: nmvrrt
|
|---|
| 1258 | integer*4 :: nvr
|
|---|
| 1259 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 1260 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 1261 | real*8 dimension(100) :: surfres
|
|---|
| 1262 | integer*4 :: ntyhb
|
|---|
| 1263 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 1264 | integer*4 dimension(100) :: nutyhb
|
|---|
| 1265 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 1266 | character dimension(4,2600) :: nmat
|
|---|
| 1267 | integer*4 :: lunlib
|
|---|
| 1268 | integer*4 :: lunseq
|
|---|
| 1269 | integer*4 :: lunchg
|
|---|
| 1270 | integer*4 :: lunvar
|
|---|
| 1271 | integer*4 :: lunrst
|
|---|
| 1272 | logical dimension(800) :: isrfvr
|
|---|
| 1273 | real*8 dimension(500) :: pbrt
|
|---|
| 1274 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 1275 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 1276 | integer*4 dimension(2600) :: ityat
|
|---|
| 1277 | integer*4 dimension(2600) :: iowat
|
|---|
| 1278 | integer*4 dimension(2600) :: iyowat
|
|---|
| 1279 | integer*4 dimension(2600) :: nbdat
|
|---|
| 1280 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 1281 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 1282 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 1283 | real*8 :: ehm
|
|---|
| 1284 | real*8 dimension(18) :: atpl
|
|---|
| 1285 | real*8 dimension(18) :: efel
|
|---|
| 1286 | real*8 dimension(18) :: emin
|
|---|
| 1287 | real*8 dimension(18) :: rmin
|
|---|
| 1288 | real*8 dimension(4,6) :: chb_s
|
|---|
| 1289 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 1290 | real*8 dimension(19) :: e0to_s
|
|---|
| 1291 | real*8 dimension(19) :: sgto_s
|
|---|
| 1292 | real*8 dimension(19) :: rnto_s
|
|---|
| 1293 | real*8 :: eps_s
|
|---|
| 1294 | real*8 dimension(2000,3) :: spoint
|
|---|
| 1295 | logical dimension(18) :: do_f
|
|---|
| 1296 | logical dimension(18) :: ac_f
|
|---|
| 1297 | character*80 :: reslib
|
|---|
| 1298 | character*80 :: seqfil
|
|---|
| 1299 | character*80 :: chgfil
|
|---|
| 1300 | character*80 :: varfil
|
|---|
| 1301 | character*80 :: rstfil
|
|---|
| 1302 | integer*4 :: ntlml
|
|---|
| 1303 | integer*4 dimension(10) :: irsml1
|
|---|
| 1304 | integer*4 dimension(10) :: irsml2
|
|---|
| 1305 | integer*4 dimension(10) :: ivrml1
|
|---|
| 1306 | integer*4 dimension(10) :: nvrml
|
|---|
| 1307 | integer*4 dimension(10) :: imsml1
|
|---|
| 1308 | integer*4 dimension(10) :: nmsml
|
|---|
| 1309 | integer*4 dimension(10) :: iadml1
|
|---|
| 1310 | integer*4 dimension(10) :: nadml
|
|---|
| 1311 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 1312 | integer*4 dimension(2600) :: ixatp
|
|---|
| 1313 | integer*4 :: ireg
|
|---|
| 1314 | real*8 dimension(100) :: blath
|
|---|
| 1315 | real*8 dimension(100) :: baath
|
|---|
| 1316 | real*8 dimension(100) :: toath
|
|---|
| 1317 | real*8 dimension(100) :: cgath
|
|---|
| 1318 | integer*4 dimension(100,100) :: iref
|
|---|
| 1319 | integer*4 :: nci
|
|---|
| 1320 | logical :: flex
|
|---|
| 1321 | logical :: tesgrd
|
|---|
| 1322 | logical :: sh2
|
|---|
| 1323 | logical :: epsd
|
|---|
| 1324 | integer*4 :: ientyp
|
|---|
| 1325 | real*8 :: rgyh
|
|---|
| 1326 | real*8 :: rgyp
|
|---|
| 1327 | integer*4 :: idloa
|
|---|
| 1328 | integer*4 :: idloz
|
|---|
| 1329 | integer*4 :: idupa
|
|---|
| 1330 | integer*4 :: idupz
|
|---|
| 1331 | integer :: myrank
|
|---|
| 1332 | integer :: no
|
|---|
| 1333 | integer :: my_mpi_comm
|
|---|
| 1334 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 1335 | character dimension(100,4) :: nmath
|
|---|
| 1336 | character dimension(100,3) :: nmvrh
|
|---|
| 1337 | integer*4 dimension(100) :: ityath
|
|---|
| 1338 | integer*4 dimension(100) :: iowath
|
|---|
| 1339 | integer*4 dimension(100) :: iyowath
|
|---|
| 1340 | integer*4 dimension(100) :: nbdath
|
|---|
| 1341 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 1342 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 1343 | integer*4 dimension(100) :: ityvrh
|
|---|
| 1344 | integer*4 dimension(100) :: iclvrh
|
|---|
| 1345 | integer*4 dimension(100) :: iatvrh
|
|---|
| 1346 | character dimension(100,4) :: seq
|
|---|
| 1347 | real*8 dimension(2600) :: rvdw
|
|---|
| 1348 | real*8 dimension(2600) :: sigma
|
|---|
| 1349 | real*8 dimension(2600,3) :: gradan
|
|---|
| 1350 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 1351 | integer*4 :: npnt
|
|---|
| 1352 | character dimension(10,80) :: nmml
|
|---|
| 1353 | real*8 dimension(18,18) :: cij
|
|---|
| 1354 | real*8 dimension(18,18) :: aij
|
|---|
| 1355 | real*8 dimension(18,18) :: a14
|
|---|
| 1356 | real*8 dimension(18,18) :: chb
|
|---|
| 1357 | real*8 dimension(18,18) :: ahb
|
|---|
| 1358 | real*8 dimension(19) :: e0to
|
|---|
| 1359 | real*8 dimension(19) :: sgto
|
|---|
| 1360 | real*8 dimension(19) :: rnto
|
|---|
| 1361 | real*8 dimension(19) :: esnto
|
|---|
| 1362 | real*8 :: conv
|
|---|
| 1363 | real*8 :: plt
|
|---|
| 1364 | real*8 :: slp
|
|---|
| 1365 | real*8 :: cohb
|
|---|
| 1366 | integer*4 dimension(100) :: iatrs1
|
|---|
| 1367 | integer*4 dimension(100) :: iatrs2
|
|---|
| 1368 | integer*4 dimension(100) :: ixatrs
|
|---|
| 1369 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 1370 | integer*4 dimension(100) :: nvrrs
|
|---|
| 1371 | integer*4 :: ntlrt
|
|---|
| 1372 | integer*4 :: ntlsu
|
|---|
| 1373 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 1374 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 1375 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 1376 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 1377 | integer*4 dimension(800) :: nrtsu
|
|---|
| 1378 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 1379 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 1380 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 1381 | real*8 dimension(3,10) :: rfpt
|
|---|
| 1382 | real*8 dimension(6,10) :: gbpr
|
|---|
| 1383 | real*8 dimension(3,10) :: xrfax
|
|---|
| 1384 | real*8 dimension(3,10) :: yrfax
|
|---|
| 1385 | real*8 dimension(3,10) :: zrfax
|
|---|
| 1386 | logical dimension(800) :: fxvr
|
|---|
| 1387 | real*8 :: eyel
|
|---|
| 1388 | real*8 :: eyvw
|
|---|
| 1389 | real*8 :: eyhb
|
|---|
| 1390 | real*8 :: eyvr
|
|---|
| 1391 | real*8 :: eysm
|
|---|
| 1392 | real*8 :: eysl
|
|---|
| 1393 | real*8 :: eyrg
|
|---|
| 1394 | real*8 :: eyslh
|
|---|
| 1395 | real*8 :: eyslp
|
|---|
| 1396 | real*8 :: eyab
|
|---|
| 1397 | real*8 :: eysmi
|
|---|
| 1398 | real*8 :: eyhbi
|
|---|
| 1399 | real*8 :: eyeli
|
|---|
| 1400 | real*8 :: eyvwi
|
|---|
| 1401 | real*8 dimension(800) :: gdeyvr
|
|---|
| 1402 | real*8 dimension(800) :: gdeyrg
|
|---|
| 1403 | real*8 dimension(800) :: gdeysl
|
|---|
| 1404 | real*8 dimension(60) :: gdeygb
|
|---|
| 1405 | real*8 :: wtey
|
|---|
| 1406 | real*8 :: wtrg
|
|---|
| 1407 | integer*4 dimension(800) :: iatvr
|
|---|
| 1408 | integer*4 dimension(800) :: ityvr
|
|---|
| 1409 | integer*4 dimension(800) :: iclvr
|
|---|
| 1410 | integer*4 dimension(800) :: iorvr
|
|---|
| 1411 | integer*4 dimension(800) :: imsvr1
|
|---|
| 1412 | integer*4 dimension(800) :: imsvr2
|
|---|
| 1413 | integer*4 dimension(2400) :: latms1
|
|---|
| 1414 | integer*4 dimension(2400) :: latms2
|
|---|
| 1415 | integer*4 dimension(800) :: iadvr1
|
|---|
| 1416 | integer*4 dimension(800) :: iadvr2
|
|---|
| 1417 | integer*4 dimension(800) :: ladvr
|
|---|
| 1418 | integer*4 dimension(800) :: idvr
|
|---|
| 1419 | integer :: enysolct
|
|---|
| 1420 | character dimension(3,800) :: nmvr
|
|---|
| 1421 | real*8 :: boxsize
|
|---|
| 1422 | integer :: seed
|
|---|
| 1423 | character*100 :: zimm
|
|---|
| 1424 | integer*4 :: itysol
|
|---|
| 1425 | logical :: isolscl
|
|---|
| 1426 | real*8 dimension(100) :: rsstrg
|
|---|
| 1427 | character dimension(35,4) :: rsnmcd
|
|---|
| 1428 | character dimension(35) :: onltcd
|
|---|
| 1429 | logical :: rndord
|
|---|
| 1430 | integer :: upchswitch
|
|---|
| 1431 | double precision :: bgsprob
|
|---|
| 1432 | integer*4 dimension(10) :: nvwml
|
|---|
| 1433 | integer*4 dimension(10) :: ivwml1
|
|---|
| 1434 | integer*4 dimension(10) :: n14ml
|
|---|
| 1435 | integer*4 dimension(10) :: i14ml1
|
|---|
| 1436 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 1437 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 1438 | integer*4 dimension(2600) :: i14at1
|
|---|
| 1439 | integer*4 dimension(2600) :: i14at2
|
|---|
| 1440 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 1441 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 1442 | integer*4 dimension(10400) :: l14at
|
|---|
| 1443 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 1444 | integer*4 dimension(10400) :: ixat14
|
|---|
| 1445 | real*8 dimension(800) :: olvlvr
|
|---|
| 1446 | real*8 dimension(800) :: vlvr
|
|---|
| 1447 | real*8 dimension(800) :: axvr
|
|---|
| 1448 | real*8 :: beta
|
|---|
| 1449 | real*8 dimension(18,18) :: c_f
|
|---|
| 1450 | real*8 dimension(18,18) :: a_f
|
|---|
| 1451 | real*8 dimension(4,6) :: chb_f
|
|---|
| 1452 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 1453 | real*8 dimension(19) :: e0to_f
|
|---|
| 1454 | real*8 dimension(19) :: sgto_f
|
|---|
| 1455 | real*8 dimension(19) :: rnto_f
|
|---|
| 1456 | real*8 :: plt_f
|
|---|
| 1457 | real*8 :: slp_f
|
|---|
| 1458 | real*8 :: cohb_f
|
|---|
| 1459 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 1460 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 1461 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 1462 | common /sche_l/ do_s,ac_s
|
|---|
| 1463 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 1464 | common /mol_par/ nvr
|
|---|
| 1465 | common /sol/ coef_sl,rad_vdw
|
|---|
| 1466 | common /ressurf/ surfres
|
|---|
| 1467 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 1468 | common /atm_c/ nmat
|
|---|
| 1469 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 1470 | common /refstr/ isrfvr
|
|---|
| 1471 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 1472 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 1473 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 1474 | common /tes/ spoint
|
|---|
| 1475 | common /flex_l/ do_f,ac_f
|
|---|
| 1476 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 1477 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 1478 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 1479 | common /jref/ iref,nci
|
|---|
| 1480 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 1481 | common /rgy/ rgyh,rgyp
|
|---|
| 1482 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 1483 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 1484 | common /help_c/ nmath,nmvrh
|
|---|
| 1485 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 1486 | common /res_c/ seq
|
|---|
| 1487 | common /solvent/ rvdw,sigma
|
|---|
| 1488 | common /deriv/ gradan
|
|---|
| 1489 | common /epar_i/ ihbty
|
|---|
| 1490 | common /pnt/ npnt
|
|---|
| 1491 | common /mol_c/ nmml
|
|---|
| 1492 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 1493 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 1494 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 1495 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 1496 | common /var_l/ fxvr
|
|---|
| 1497 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 1498 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 1499 | common /counter/ enysolct
|
|---|
| 1500 | common /var_c/ nmvr
|
|---|
| 1501 | common /bounds/ boxsize
|
|---|
| 1502 | common /commonrandom/ seed
|
|---|
| 1503 | common /zimme/ zimm
|
|---|
| 1504 | common /isolty/ itysol,isolscl
|
|---|
| 1505 | common /abgncor/ rsstrg
|
|---|
| 1506 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 1507 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 1508 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 1509 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 1510 | common /bet/ beta
|
|---|
| 1511 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 1512 | end subroutine hbond
|
|---|
| 1513 | subroutine interhbond(mhb) ! in :smmp:hbond.f
|
|---|
| 1514 | integer*4 intent(out) :: mhb
|
|---|
| 1515 | real*8 :: vdvol
|
|---|
| 1516 | real*8 :: asa
|
|---|
| 1517 | real*8 :: asap
|
|---|
| 1518 | real*8 :: asah
|
|---|
| 1519 | real*8 dimension(2600) :: cgat
|
|---|
| 1520 | real*8 dimension(2600) :: xbaat
|
|---|
| 1521 | real*8 dimension(2600) :: ybaat
|
|---|
| 1522 | real*8 dimension(2600) :: zbaat
|
|---|
| 1523 | real*8 dimension(2600) :: baat
|
|---|
| 1524 | real*8 dimension(2600) :: snbaat
|
|---|
| 1525 | real*8 dimension(2600) :: csbaat
|
|---|
| 1526 | real*8 dimension(2600) :: xtoat
|
|---|
| 1527 | real*8 dimension(2600) :: ytoat
|
|---|
| 1528 | real*8 dimension(2600) :: ztoat
|
|---|
| 1529 | real*8 dimension(2600) :: toat
|
|---|
| 1530 | real*8 dimension(2600) :: sntoat
|
|---|
| 1531 | real*8 dimension(2600) :: cstoat
|
|---|
| 1532 | real*8 dimension(2600) :: blat
|
|---|
| 1533 | real*8 dimension(2602) :: xat
|
|---|
| 1534 | real*8 dimension(2602) :: yat
|
|---|
| 1535 | real*8 dimension(2602) :: zat
|
|---|
| 1536 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 1537 | integer*4 dimension(100) :: ind_alf
|
|---|
| 1538 | logical dimension(18) :: do_s
|
|---|
| 1539 | logical dimension(18) :: ac_s
|
|---|
| 1540 | character dimension(500,4) :: nmrt
|
|---|
| 1541 | character dimension(1000,3) :: nmvrrt
|
|---|
| 1542 | integer*4 :: nvr
|
|---|
| 1543 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 1544 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 1545 | real*8 dimension(100) :: surfres
|
|---|
| 1546 | integer*4 :: ntyhb
|
|---|
| 1547 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 1548 | integer*4 dimension(100) :: nutyhb
|
|---|
| 1549 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 1550 | character dimension(4,2600) :: nmat
|
|---|
| 1551 | integer*4 :: lunlib
|
|---|
| 1552 | integer*4 :: lunseq
|
|---|
| 1553 | integer*4 :: lunchg
|
|---|
| 1554 | integer*4 :: lunvar
|
|---|
| 1555 | integer*4 :: lunrst
|
|---|
| 1556 | logical dimension(800) :: isrfvr
|
|---|
| 1557 | real*8 dimension(500) :: pbrt
|
|---|
| 1558 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 1559 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 1560 | integer*4 dimension(2600) :: ityat
|
|---|
| 1561 | integer*4 dimension(2600) :: iowat
|
|---|
| 1562 | integer*4 dimension(2600) :: iyowat
|
|---|
| 1563 | integer*4 dimension(2600) :: nbdat
|
|---|
| 1564 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 1565 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 1566 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 1567 | real*8 :: ehm
|
|---|
| 1568 | real*8 dimension(18) :: atpl
|
|---|
| 1569 | real*8 dimension(18) :: efel
|
|---|
| 1570 | real*8 dimension(18) :: emin
|
|---|
| 1571 | real*8 dimension(18) :: rmin
|
|---|
| 1572 | real*8 dimension(4,6) :: chb_s
|
|---|
| 1573 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 1574 | real*8 dimension(19) :: e0to_s
|
|---|
| 1575 | real*8 dimension(19) :: sgto_s
|
|---|
| 1576 | real*8 dimension(19) :: rnto_s
|
|---|
| 1577 | real*8 :: eps_s
|
|---|
| 1578 | real*8 dimension(2000,3) :: spoint
|
|---|
| 1579 | logical dimension(18) :: do_f
|
|---|
| 1580 | logical dimension(18) :: ac_f
|
|---|
| 1581 | character*80 :: reslib
|
|---|
| 1582 | character*80 :: seqfil
|
|---|
| 1583 | character*80 :: chgfil
|
|---|
| 1584 | character*80 :: varfil
|
|---|
| 1585 | character*80 :: rstfil
|
|---|
| 1586 | integer*4 :: ntlml
|
|---|
| 1587 | integer*4 dimension(10) :: irsml1
|
|---|
| 1588 | integer*4 dimension(10) :: irsml2
|
|---|
| 1589 | integer*4 dimension(10) :: ivrml1
|
|---|
| 1590 | integer*4 dimension(10) :: nvrml
|
|---|
| 1591 | integer*4 dimension(10) :: imsml1
|
|---|
| 1592 | integer*4 dimension(10) :: nmsml
|
|---|
| 1593 | integer*4 dimension(10) :: iadml1
|
|---|
| 1594 | integer*4 dimension(10) :: nadml
|
|---|
| 1595 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 1596 | integer*4 dimension(2600) :: ixatp
|
|---|
| 1597 | integer*4 :: ireg
|
|---|
| 1598 | real*8 dimension(100) :: blath
|
|---|
| 1599 | real*8 dimension(100) :: baath
|
|---|
| 1600 | real*8 dimension(100) :: toath
|
|---|
| 1601 | real*8 dimension(100) :: cgath
|
|---|
| 1602 | integer*4 dimension(100,100) :: iref
|
|---|
| 1603 | integer*4 :: nci
|
|---|
| 1604 | logical :: flex
|
|---|
| 1605 | logical :: tesgrd
|
|---|
| 1606 | logical :: sh2
|
|---|
| 1607 | logical :: epsd
|
|---|
| 1608 | integer*4 :: ientyp
|
|---|
| 1609 | real*8 :: rgyh
|
|---|
| 1610 | real*8 :: rgyp
|
|---|
| 1611 | integer*4 :: idloa
|
|---|
| 1612 | integer*4 :: idloz
|
|---|
| 1613 | integer*4 :: idupa
|
|---|
| 1614 | integer*4 :: idupz
|
|---|
| 1615 | integer :: myrank
|
|---|
| 1616 | integer :: no
|
|---|
| 1617 | integer :: my_mpi_comm
|
|---|
| 1618 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 1619 | character dimension(100,4) :: nmath
|
|---|
| 1620 | character dimension(100,3) :: nmvrh
|
|---|
| 1621 | integer*4 dimension(100) :: ityath
|
|---|
| 1622 | integer*4 dimension(100) :: iowath
|
|---|
| 1623 | integer*4 dimension(100) :: iyowath
|
|---|
| 1624 | integer*4 dimension(100) :: nbdath
|
|---|
| 1625 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 1626 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 1627 | integer*4 dimension(100) :: ityvrh
|
|---|
| 1628 | integer*4 dimension(100) :: iclvrh
|
|---|
| 1629 | integer*4 dimension(100) :: iatvrh
|
|---|
| 1630 | character dimension(100,4) :: seq
|
|---|
| 1631 | real*8 dimension(2600) :: rvdw
|
|---|
| 1632 | real*8 dimension(2600) :: sigma
|
|---|
| 1633 | real*8 dimension(2600,3) :: gradan
|
|---|
| 1634 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 1635 | integer*4 :: npnt
|
|---|
| 1636 | character dimension(10,80) :: nmml
|
|---|
| 1637 | real*8 dimension(18,18) :: cij
|
|---|
| 1638 | real*8 dimension(18,18) :: aij
|
|---|
| 1639 | real*8 dimension(18,18) :: a14
|
|---|
| 1640 | real*8 dimension(18,18) :: chb
|
|---|
| 1641 | real*8 dimension(18,18) :: ahb
|
|---|
| 1642 | real*8 dimension(19) :: e0to
|
|---|
| 1643 | real*8 dimension(19) :: sgto
|
|---|
| 1644 | real*8 dimension(19) :: rnto
|
|---|
| 1645 | real*8 dimension(19) :: esnto
|
|---|
| 1646 | real*8 :: conv
|
|---|
| 1647 | real*8 :: plt
|
|---|
| 1648 | real*8 :: slp
|
|---|
| 1649 | real*8 :: cohb
|
|---|
| 1650 | integer*4 dimension(100) :: iatrs1
|
|---|
| 1651 | integer*4 dimension(100) :: iatrs2
|
|---|
| 1652 | integer*4 dimension(100) :: ixatrs
|
|---|
| 1653 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 1654 | integer*4 dimension(100) :: nvrrs
|
|---|
| 1655 | integer*4 :: ntlrt
|
|---|
| 1656 | integer*4 :: ntlsu
|
|---|
| 1657 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 1658 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 1659 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 1660 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 1661 | integer*4 dimension(800) :: nrtsu
|
|---|
| 1662 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 1663 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 1664 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 1665 | real*8 dimension(3,10) :: rfpt
|
|---|
| 1666 | real*8 dimension(6,10) :: gbpr
|
|---|
| 1667 | real*8 dimension(3,10) :: xrfax
|
|---|
| 1668 | real*8 dimension(3,10) :: yrfax
|
|---|
| 1669 | real*8 dimension(3,10) :: zrfax
|
|---|
| 1670 | logical dimension(800) :: fxvr
|
|---|
| 1671 | real*8 :: eyel
|
|---|
| 1672 | real*8 :: eyvw
|
|---|
| 1673 | real*8 :: eyhb
|
|---|
| 1674 | real*8 :: eyvr
|
|---|
| 1675 | real*8 :: eysm
|
|---|
| 1676 | real*8 :: eysl
|
|---|
| 1677 | real*8 :: eyrg
|
|---|
| 1678 | real*8 :: eyslh
|
|---|
| 1679 | real*8 :: eyslp
|
|---|
| 1680 | real*8 :: eyab
|
|---|
| 1681 | real*8 :: eysmi
|
|---|
| 1682 | real*8 :: eyhbi
|
|---|
| 1683 | real*8 :: eyeli
|
|---|
| 1684 | real*8 :: eyvwi
|
|---|
| 1685 | real*8 dimension(800) :: gdeyvr
|
|---|
| 1686 | real*8 dimension(800) :: gdeyrg
|
|---|
| 1687 | real*8 dimension(800) :: gdeysl
|
|---|
| 1688 | real*8 dimension(60) :: gdeygb
|
|---|
| 1689 | real*8 :: wtey
|
|---|
| 1690 | real*8 :: wtrg
|
|---|
| 1691 | integer*4 dimension(800) :: iatvr
|
|---|
| 1692 | integer*4 dimension(800) :: ityvr
|
|---|
| 1693 | integer*4 dimension(800) :: iclvr
|
|---|
| 1694 | integer*4 dimension(800) :: iorvr
|
|---|
| 1695 | integer*4 dimension(800) :: imsvr1
|
|---|
| 1696 | integer*4 dimension(800) :: imsvr2
|
|---|
| 1697 | integer*4 dimension(2400) :: latms1
|
|---|
| 1698 | integer*4 dimension(2400) :: latms2
|
|---|
| 1699 | integer*4 dimension(800) :: iadvr1
|
|---|
| 1700 | integer*4 dimension(800) :: iadvr2
|
|---|
| 1701 | integer*4 dimension(800) :: ladvr
|
|---|
| 1702 | integer*4 dimension(800) :: idvr
|
|---|
| 1703 | integer :: enysolct
|
|---|
| 1704 | character dimension(3,800) :: nmvr
|
|---|
| 1705 | real*8 :: boxsize
|
|---|
| 1706 | integer :: seed
|
|---|
| 1707 | character*100 :: zimm
|
|---|
| 1708 | integer*4 :: itysol
|
|---|
| 1709 | logical :: isolscl
|
|---|
| 1710 | real*8 dimension(100) :: rsstrg
|
|---|
| 1711 | character dimension(35,4) :: rsnmcd
|
|---|
| 1712 | character dimension(35) :: onltcd
|
|---|
| 1713 | logical :: rndord
|
|---|
| 1714 | integer :: upchswitch
|
|---|
| 1715 | double precision :: bgsprob
|
|---|
| 1716 | integer*4 dimension(10) :: nvwml
|
|---|
| 1717 | integer*4 dimension(10) :: ivwml1
|
|---|
| 1718 | integer*4 dimension(10) :: n14ml
|
|---|
| 1719 | integer*4 dimension(10) :: i14ml1
|
|---|
| 1720 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 1721 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 1722 | integer*4 dimension(2600) :: i14at1
|
|---|
| 1723 | integer*4 dimension(2600) :: i14at2
|
|---|
| 1724 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 1725 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 1726 | integer*4 dimension(10400) :: l14at
|
|---|
| 1727 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 1728 | integer*4 dimension(10400) :: ixat14
|
|---|
| 1729 | real*8 dimension(800) :: olvlvr
|
|---|
| 1730 | real*8 dimension(800) :: vlvr
|
|---|
| 1731 | real*8 dimension(800) :: axvr
|
|---|
| 1732 | real*8 :: beta
|
|---|
| 1733 | real*8 dimension(18,18) :: c_f
|
|---|
| 1734 | real*8 dimension(18,18) :: a_f
|
|---|
| 1735 | real*8 dimension(4,6) :: chb_f
|
|---|
| 1736 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 1737 | real*8 dimension(19) :: e0to_f
|
|---|
| 1738 | real*8 dimension(19) :: sgto_f
|
|---|
| 1739 | real*8 dimension(19) :: rnto_f
|
|---|
| 1740 | real*8 :: plt_f
|
|---|
| 1741 | real*8 :: slp_f
|
|---|
| 1742 | real*8 :: cohb_f
|
|---|
| 1743 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 1744 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 1745 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 1746 | common /sche_l/ do_s,ac_s
|
|---|
| 1747 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 1748 | common /mol_par/ nvr
|
|---|
| 1749 | common /sol/ coef_sl,rad_vdw
|
|---|
| 1750 | common /ressurf/ surfres
|
|---|
| 1751 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 1752 | common /atm_c/ nmat
|
|---|
| 1753 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 1754 | common /refstr/ isrfvr
|
|---|
| 1755 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 1756 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 1757 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 1758 | common /tes/ spoint
|
|---|
| 1759 | common /flex_l/ do_f,ac_f
|
|---|
| 1760 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 1761 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 1762 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 1763 | common /jref/ iref,nci
|
|---|
| 1764 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 1765 | common /rgy/ rgyh,rgyp
|
|---|
| 1766 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 1767 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 1768 | common /help_c/ nmath,nmvrh
|
|---|
| 1769 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 1770 | common /res_c/ seq
|
|---|
| 1771 | common /solvent/ rvdw,sigma
|
|---|
| 1772 | common /deriv/ gradan
|
|---|
| 1773 | common /epar_i/ ihbty
|
|---|
| 1774 | common /pnt/ npnt
|
|---|
| 1775 | common /mol_c/ nmml
|
|---|
| 1776 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 1777 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 1778 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 1779 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 1780 | common /var_l/ fxvr
|
|---|
| 1781 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 1782 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 1783 | common /counter/ enysolct
|
|---|
| 1784 | common /var_c/ nmvr
|
|---|
| 1785 | common /bounds/ boxsize
|
|---|
| 1786 | common /commonrandom/ seed
|
|---|
| 1787 | common /zimme/ zimm
|
|---|
| 1788 | common /isolty/ itysol,isolscl
|
|---|
| 1789 | common /abgncor/ rsstrg
|
|---|
| 1790 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 1791 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 1792 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 1793 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 1794 | common /bet/ beta
|
|---|
| 1795 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 1796 | end subroutine interhbond
|
|---|
| 1797 | subroutine helix(nhel,mhel,nbet,mbet) ! in :smmp:helix.f
|
|---|
| 1798 | integer*4 intent(out) :: nhel
|
|---|
| 1799 | integer*4 intent(out) :: mhel
|
|---|
| 1800 | integer*4 intent(out) :: nbet
|
|---|
| 1801 | integer*4 intent(out) :: mbet
|
|---|
| 1802 | real*8 :: vdvol
|
|---|
| 1803 | real*8 :: asa
|
|---|
| 1804 | real*8 :: asap
|
|---|
| 1805 | real*8 :: asah
|
|---|
| 1806 | real*8 dimension(2600) :: cgat
|
|---|
| 1807 | real*8 dimension(2600) :: xbaat
|
|---|
| 1808 | real*8 dimension(2600) :: ybaat
|
|---|
| 1809 | real*8 dimension(2600) :: zbaat
|
|---|
| 1810 | real*8 dimension(2600) :: baat
|
|---|
| 1811 | real*8 dimension(2600) :: snbaat
|
|---|
| 1812 | real*8 dimension(2600) :: csbaat
|
|---|
| 1813 | real*8 dimension(2600) :: xtoat
|
|---|
| 1814 | real*8 dimension(2600) :: ytoat
|
|---|
| 1815 | real*8 dimension(2600) :: ztoat
|
|---|
| 1816 | real*8 dimension(2600) :: toat
|
|---|
| 1817 | real*8 dimension(2600) :: sntoat
|
|---|
| 1818 | real*8 dimension(2600) :: cstoat
|
|---|
| 1819 | real*8 dimension(2600) :: blat
|
|---|
| 1820 | real*8 dimension(2602) :: xat
|
|---|
| 1821 | real*8 dimension(2602) :: yat
|
|---|
| 1822 | real*8 dimension(2602) :: zat
|
|---|
| 1823 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 1824 | integer*4 dimension(100) :: ind_alf
|
|---|
| 1825 | logical dimension(18) :: do_s
|
|---|
| 1826 | logical dimension(18) :: ac_s
|
|---|
| 1827 | character dimension(500,4) :: nmrt
|
|---|
| 1828 | character dimension(1000,3) :: nmvrrt
|
|---|
| 1829 | integer*4 :: nvr
|
|---|
| 1830 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 1831 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 1832 | real*8 dimension(100) :: surfres
|
|---|
| 1833 | integer*4 :: ntyhb
|
|---|
| 1834 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 1835 | integer*4 dimension(100) :: nutyhb
|
|---|
| 1836 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 1837 | character dimension(4,2600) :: nmat
|
|---|
| 1838 | integer*4 :: lunlib
|
|---|
| 1839 | integer*4 :: lunseq
|
|---|
| 1840 | integer*4 :: lunchg
|
|---|
| 1841 | integer*4 :: lunvar
|
|---|
| 1842 | integer*4 :: lunrst
|
|---|
| 1843 | logical dimension(800) :: isrfvr
|
|---|
| 1844 | real*8 dimension(500) :: pbrt
|
|---|
| 1845 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 1846 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 1847 | integer*4 dimension(2600) :: ityat
|
|---|
| 1848 | integer*4 dimension(2600) :: iowat
|
|---|
| 1849 | integer*4 dimension(2600) :: iyowat
|
|---|
| 1850 | integer*4 dimension(2600) :: nbdat
|
|---|
| 1851 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 1852 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 1853 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 1854 | real*8 :: ehm
|
|---|
| 1855 | real*8 dimension(18) :: atpl
|
|---|
| 1856 | real*8 dimension(18) :: efel
|
|---|
| 1857 | real*8 dimension(18) :: emin
|
|---|
| 1858 | real*8 dimension(18) :: rmin
|
|---|
| 1859 | real*8 dimension(4,6) :: chb_s
|
|---|
| 1860 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 1861 | real*8 dimension(19) :: e0to_s
|
|---|
| 1862 | real*8 dimension(19) :: sgto_s
|
|---|
| 1863 | real*8 dimension(19) :: rnto_s
|
|---|
| 1864 | real*8 :: eps_s
|
|---|
| 1865 | real*8 dimension(2000,3) :: spoint
|
|---|
| 1866 | logical dimension(18) :: do_f
|
|---|
| 1867 | logical dimension(18) :: ac_f
|
|---|
| 1868 | character*80 :: reslib
|
|---|
| 1869 | character*80 :: seqfil
|
|---|
| 1870 | character*80 :: chgfil
|
|---|
| 1871 | character*80 :: varfil
|
|---|
| 1872 | character*80 :: rstfil
|
|---|
| 1873 | integer*4 :: ntlml
|
|---|
| 1874 | integer*4 dimension(10) :: irsml1
|
|---|
| 1875 | integer*4 dimension(10) :: irsml2
|
|---|
| 1876 | integer*4 dimension(10) :: ivrml1
|
|---|
| 1877 | integer*4 dimension(10) :: nvrml
|
|---|
| 1878 | integer*4 dimension(10) :: imsml1
|
|---|
| 1879 | integer*4 dimension(10) :: nmsml
|
|---|
| 1880 | integer*4 dimension(10) :: iadml1
|
|---|
| 1881 | integer*4 dimension(10) :: nadml
|
|---|
| 1882 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 1883 | integer*4 dimension(2600) :: ixatp
|
|---|
| 1884 | integer*4 :: ireg
|
|---|
| 1885 | real*8 dimension(100) :: blath
|
|---|
| 1886 | real*8 dimension(100) :: baath
|
|---|
| 1887 | real*8 dimension(100) :: toath
|
|---|
| 1888 | real*8 dimension(100) :: cgath
|
|---|
| 1889 | integer*4 dimension(100,100) :: iref
|
|---|
| 1890 | integer*4 :: nci
|
|---|
| 1891 | logical :: flex
|
|---|
| 1892 | logical :: tesgrd
|
|---|
| 1893 | logical :: sh2
|
|---|
| 1894 | logical :: epsd
|
|---|
| 1895 | integer*4 :: ientyp
|
|---|
| 1896 | real*8 :: rgyh
|
|---|
| 1897 | real*8 :: rgyp
|
|---|
| 1898 | integer*4 :: idloa
|
|---|
| 1899 | integer*4 :: idloz
|
|---|
| 1900 | integer*4 :: idupa
|
|---|
| 1901 | integer*4 :: idupz
|
|---|
| 1902 | integer :: myrank
|
|---|
| 1903 | integer :: no
|
|---|
| 1904 | integer :: my_mpi_comm
|
|---|
| 1905 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 1906 | character dimension(100,4) :: nmath
|
|---|
| 1907 | character dimension(100,3) :: nmvrh
|
|---|
| 1908 | integer*4 dimension(100) :: ityath
|
|---|
| 1909 | integer*4 dimension(100) :: iowath
|
|---|
| 1910 | integer*4 dimension(100) :: iyowath
|
|---|
| 1911 | integer*4 dimension(100) :: nbdath
|
|---|
| 1912 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 1913 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 1914 | integer*4 dimension(100) :: ityvrh
|
|---|
| 1915 | integer*4 dimension(100) :: iclvrh
|
|---|
| 1916 | integer*4 dimension(100) :: iatvrh
|
|---|
| 1917 | character dimension(100,4) :: seq
|
|---|
| 1918 | real*8 dimension(2600) :: rvdw
|
|---|
| 1919 | real*8 dimension(2600) :: sigma
|
|---|
| 1920 | real*8 dimension(2600,3) :: gradan
|
|---|
| 1921 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 1922 | integer*4 :: npnt
|
|---|
| 1923 | character dimension(10,80) :: nmml
|
|---|
| 1924 | real*8 dimension(18,18) :: cij
|
|---|
| 1925 | real*8 dimension(18,18) :: aij
|
|---|
| 1926 | real*8 dimension(18,18) :: a14
|
|---|
| 1927 | real*8 dimension(18,18) :: chb
|
|---|
| 1928 | real*8 dimension(18,18) :: ahb
|
|---|
| 1929 | real*8 dimension(19) :: e0to
|
|---|
| 1930 | real*8 dimension(19) :: sgto
|
|---|
| 1931 | real*8 dimension(19) :: rnto
|
|---|
| 1932 | real*8 dimension(19) :: esnto
|
|---|
| 1933 | real*8 :: conv
|
|---|
| 1934 | real*8 :: plt
|
|---|
| 1935 | real*8 :: slp
|
|---|
| 1936 | real*8 :: cohb
|
|---|
| 1937 | integer*4 dimension(100) :: iatrs1
|
|---|
| 1938 | integer*4 dimension(100) :: iatrs2
|
|---|
| 1939 | integer*4 dimension(100) :: ixatrs
|
|---|
| 1940 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 1941 | integer*4 dimension(100) :: nvrrs
|
|---|
| 1942 | integer*4 :: ntlrt
|
|---|
| 1943 | integer*4 :: ntlsu
|
|---|
| 1944 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 1945 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 1946 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 1947 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 1948 | integer*4 dimension(800) :: nrtsu
|
|---|
| 1949 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 1950 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 1951 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 1952 | real*8 dimension(3,10) :: rfpt
|
|---|
| 1953 | real*8 dimension(6,10) :: gbpr
|
|---|
| 1954 | real*8 dimension(3,10) :: xrfax
|
|---|
| 1955 | real*8 dimension(3,10) :: yrfax
|
|---|
| 1956 | real*8 dimension(3,10) :: zrfax
|
|---|
| 1957 | logical dimension(800) :: fxvr
|
|---|
| 1958 | real*8 :: eyel
|
|---|
| 1959 | real*8 :: eyvw
|
|---|
| 1960 | real*8 :: eyhb
|
|---|
| 1961 | real*8 :: eyvr
|
|---|
| 1962 | real*8 :: eysm
|
|---|
| 1963 | real*8 :: eysl
|
|---|
| 1964 | real*8 :: eyrg
|
|---|
| 1965 | real*8 :: eyslh
|
|---|
| 1966 | real*8 :: eyslp
|
|---|
| 1967 | real*8 :: eyab
|
|---|
| 1968 | real*8 :: eysmi
|
|---|
| 1969 | real*8 :: eyhbi
|
|---|
| 1970 | real*8 :: eyeli
|
|---|
| 1971 | real*8 :: eyvwi
|
|---|
| 1972 | real*8 dimension(800) :: gdeyvr
|
|---|
| 1973 | real*8 dimension(800) :: gdeyrg
|
|---|
| 1974 | real*8 dimension(800) :: gdeysl
|
|---|
| 1975 | real*8 dimension(60) :: gdeygb
|
|---|
| 1976 | real*8 :: wtey
|
|---|
| 1977 | real*8 :: wtrg
|
|---|
| 1978 | integer*4 dimension(800) :: iatvr
|
|---|
| 1979 | integer*4 dimension(800) :: ityvr
|
|---|
| 1980 | integer*4 dimension(800) :: iclvr
|
|---|
| 1981 | integer*4 dimension(800) :: iorvr
|
|---|
| 1982 | integer*4 dimension(800) :: imsvr1
|
|---|
| 1983 | integer*4 dimension(800) :: imsvr2
|
|---|
| 1984 | integer*4 dimension(2400) :: latms1
|
|---|
| 1985 | integer*4 dimension(2400) :: latms2
|
|---|
| 1986 | integer*4 dimension(800) :: iadvr1
|
|---|
| 1987 | integer*4 dimension(800) :: iadvr2
|
|---|
| 1988 | integer*4 dimension(800) :: ladvr
|
|---|
| 1989 | integer*4 dimension(800) :: idvr
|
|---|
| 1990 | integer :: enysolct
|
|---|
| 1991 | character dimension(3,800) :: nmvr
|
|---|
| 1992 | real*8 :: boxsize
|
|---|
| 1993 | integer :: seed
|
|---|
| 1994 | character*100 :: zimm
|
|---|
| 1995 | integer*4 :: itysol
|
|---|
| 1996 | logical :: isolscl
|
|---|
| 1997 | real*8 dimension(100) :: rsstrg
|
|---|
| 1998 | character dimension(35,4) :: rsnmcd
|
|---|
| 1999 | character dimension(35) :: onltcd
|
|---|
| 2000 | logical :: rndord
|
|---|
| 2001 | integer :: upchswitch
|
|---|
| 2002 | double precision :: bgsprob
|
|---|
| 2003 | integer*4 dimension(10) :: nvwml
|
|---|
| 2004 | integer*4 dimension(10) :: ivwml1
|
|---|
| 2005 | integer*4 dimension(10) :: n14ml
|
|---|
| 2006 | integer*4 dimension(10) :: i14ml1
|
|---|
| 2007 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 2008 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 2009 | integer*4 dimension(2600) :: i14at1
|
|---|
| 2010 | integer*4 dimension(2600) :: i14at2
|
|---|
| 2011 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 2012 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 2013 | integer*4 dimension(10400) :: l14at
|
|---|
| 2014 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 2015 | integer*4 dimension(10400) :: ixat14
|
|---|
| 2016 | real*8 dimension(800) :: olvlvr
|
|---|
| 2017 | real*8 dimension(800) :: vlvr
|
|---|
| 2018 | real*8 dimension(800) :: axvr
|
|---|
| 2019 | real*8 :: beta
|
|---|
| 2020 | real*8 dimension(18,18) :: c_f
|
|---|
| 2021 | real*8 dimension(18,18) :: a_f
|
|---|
| 2022 | real*8 dimension(4,6) :: chb_f
|
|---|
| 2023 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 2024 | real*8 dimension(19) :: e0to_f
|
|---|
| 2025 | real*8 dimension(19) :: sgto_f
|
|---|
| 2026 | real*8 dimension(19) :: rnto_f
|
|---|
| 2027 | real*8 :: plt_f
|
|---|
| 2028 | real*8 :: slp_f
|
|---|
| 2029 | real*8 :: cohb_f
|
|---|
| 2030 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 2031 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 2032 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 2033 | common /sche_l/ do_s,ac_s
|
|---|
| 2034 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 2035 | common /mol_par/ nvr
|
|---|
| 2036 | common /sol/ coef_sl,rad_vdw
|
|---|
| 2037 | common /ressurf/ surfres
|
|---|
| 2038 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 2039 | common /atm_c/ nmat
|
|---|
| 2040 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 2041 | common /refstr/ isrfvr
|
|---|
| 2042 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 2043 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 2044 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 2045 | common /tes/ spoint
|
|---|
| 2046 | common /flex_l/ do_f,ac_f
|
|---|
| 2047 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 2048 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 2049 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 2050 | common /jref/ iref,nci
|
|---|
| 2051 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 2052 | common /rgy/ rgyh,rgyp
|
|---|
| 2053 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 2054 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 2055 | common /help_c/ nmath,nmvrh
|
|---|
| 2056 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 2057 | common /res_c/ seq
|
|---|
| 2058 | common /solvent/ rvdw,sigma
|
|---|
| 2059 | common /deriv/ gradan
|
|---|
| 2060 | common /epar_i/ ihbty
|
|---|
| 2061 | common /pnt/ npnt
|
|---|
| 2062 | common /mol_c/ nmml
|
|---|
| 2063 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 2064 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 2065 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 2066 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 2067 | common /var_l/ fxvr
|
|---|
| 2068 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 2069 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 2070 | common /counter/ enysolct
|
|---|
| 2071 | common /var_c/ nmvr
|
|---|
| 2072 | common /bounds/ boxsize
|
|---|
| 2073 | common /commonrandom/ seed
|
|---|
| 2074 | common /zimme/ zimm
|
|---|
| 2075 | common /isolty/ itysol,isolscl
|
|---|
| 2076 | common /abgncor/ rsstrg
|
|---|
| 2077 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 2078 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 2079 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 2080 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 2081 | common /bet/ beta
|
|---|
| 2082 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 2083 | end subroutine helix
|
|---|
| 2084 | subroutine anneal(nequi,nswp,nmes,tmax,tmin,lrand) ! in :smmp:anneal.f
|
|---|
| 2085 | integer intent(in) :: nequi
|
|---|
| 2086 | integer intent(in) :: nswp
|
|---|
| 2087 | integer intent(in) :: nmes
|
|---|
| 2088 | double precision intent(in) :: tmax
|
|---|
| 2089 | double precision intent(in) :: tmin
|
|---|
| 2090 | logical optional,intent(in) :: lrand=1
|
|---|
| 2091 | real*8 :: vdvol
|
|---|
| 2092 | real*8 :: asa
|
|---|
| 2093 | real*8 :: asap
|
|---|
| 2094 | real*8 :: asah
|
|---|
| 2095 | real*8 dimension(2600) :: cgat
|
|---|
| 2096 | real*8 dimension(2600) :: xbaat
|
|---|
| 2097 | real*8 dimension(2600) :: ybaat
|
|---|
| 2098 | real*8 dimension(2600) :: zbaat
|
|---|
| 2099 | real*8 dimension(2600) :: baat
|
|---|
| 2100 | real*8 dimension(2600) :: snbaat
|
|---|
| 2101 | real*8 dimension(2600) :: csbaat
|
|---|
| 2102 | real*8 dimension(2600) :: xtoat
|
|---|
| 2103 | real*8 dimension(2600) :: ytoat
|
|---|
| 2104 | real*8 dimension(2600) :: ztoat
|
|---|
| 2105 | real*8 dimension(2600) :: toat
|
|---|
| 2106 | real*8 dimension(2600) :: sntoat
|
|---|
| 2107 | real*8 dimension(2600) :: cstoat
|
|---|
| 2108 | real*8 dimension(2600) :: blat
|
|---|
| 2109 | real*8 dimension(2602) :: xat
|
|---|
| 2110 | real*8 dimension(2602) :: yat
|
|---|
| 2111 | real*8 dimension(2602) :: zat
|
|---|
| 2112 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 2113 | integer*4 dimension(100) :: ind_alf
|
|---|
| 2114 | logical dimension(18) :: do_s
|
|---|
| 2115 | logical dimension(18) :: ac_s
|
|---|
| 2116 | character dimension(500,4) :: nmrt
|
|---|
| 2117 | character dimension(1000,3) :: nmvrrt
|
|---|
| 2118 | integer*4 :: nvr
|
|---|
| 2119 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 2120 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 2121 | real*8 dimension(100) :: surfres
|
|---|
| 2122 | integer*4 :: ntyhb
|
|---|
| 2123 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 2124 | integer*4 dimension(100) :: nutyhb
|
|---|
| 2125 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 2126 | character dimension(4,2600) :: nmat
|
|---|
| 2127 | integer*4 :: lunlib
|
|---|
| 2128 | integer*4 :: lunseq
|
|---|
| 2129 | integer*4 :: lunchg
|
|---|
| 2130 | integer*4 :: lunvar
|
|---|
| 2131 | integer*4 :: lunrst
|
|---|
| 2132 | logical dimension(800) :: isrfvr
|
|---|
| 2133 | real*8 dimension(500) :: pbrt
|
|---|
| 2134 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 2135 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 2136 | integer*4 dimension(2600) :: ityat
|
|---|
| 2137 | integer*4 dimension(2600) :: iowat
|
|---|
| 2138 | integer*4 dimension(2600) :: iyowat
|
|---|
| 2139 | integer*4 dimension(2600) :: nbdat
|
|---|
| 2140 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 2141 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 2142 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 2143 | real*8 :: ehm
|
|---|
| 2144 | real*8 dimension(18) :: atpl
|
|---|
| 2145 | real*8 dimension(18) :: efel
|
|---|
| 2146 | real*8 dimension(18) :: emin
|
|---|
| 2147 | real*8 dimension(18) :: rmin
|
|---|
| 2148 | real*8 dimension(4,6) :: chb_s
|
|---|
| 2149 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 2150 | real*8 dimension(19) :: e0to_s
|
|---|
| 2151 | real*8 dimension(19) :: sgto_s
|
|---|
| 2152 | real*8 dimension(19) :: rnto_s
|
|---|
| 2153 | real*8 :: eps_s
|
|---|
| 2154 | real*8 dimension(2000,3) :: spoint
|
|---|
| 2155 | logical dimension(18) :: do_f
|
|---|
| 2156 | logical dimension(18) :: ac_f
|
|---|
| 2157 | character*80 :: reslib
|
|---|
| 2158 | character*80 :: seqfil
|
|---|
| 2159 | character*80 :: chgfil
|
|---|
| 2160 | character*80 :: varfil
|
|---|
| 2161 | character*80 :: rstfil
|
|---|
| 2162 | integer*4 :: ntlml
|
|---|
| 2163 | integer*4 dimension(10) :: irsml1
|
|---|
| 2164 | integer*4 dimension(10) :: irsml2
|
|---|
| 2165 | integer*4 dimension(10) :: ivrml1
|
|---|
| 2166 | integer*4 dimension(10) :: nvrml
|
|---|
| 2167 | integer*4 dimension(10) :: imsml1
|
|---|
| 2168 | integer*4 dimension(10) :: nmsml
|
|---|
| 2169 | integer*4 dimension(10) :: iadml1
|
|---|
| 2170 | integer*4 dimension(10) :: nadml
|
|---|
| 2171 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 2172 | integer*4 dimension(2600) :: ixatp
|
|---|
| 2173 | integer*4 :: ireg
|
|---|
| 2174 | real*8 dimension(100) :: blath
|
|---|
| 2175 | real*8 dimension(100) :: baath
|
|---|
| 2176 | real*8 dimension(100) :: toath
|
|---|
| 2177 | real*8 dimension(100) :: cgath
|
|---|
| 2178 | integer*4 dimension(100,100) :: iref
|
|---|
| 2179 | integer*4 :: nci
|
|---|
| 2180 | logical :: flex
|
|---|
| 2181 | logical :: tesgrd
|
|---|
| 2182 | logical :: sh2
|
|---|
| 2183 | logical :: epsd
|
|---|
| 2184 | integer*4 :: ientyp
|
|---|
| 2185 | real*8 :: rgyh
|
|---|
| 2186 | real*8 :: rgyp
|
|---|
| 2187 | integer*4 :: idloa
|
|---|
| 2188 | integer*4 :: idloz
|
|---|
| 2189 | integer*4 :: idupa
|
|---|
| 2190 | integer*4 :: idupz
|
|---|
| 2191 | integer :: myrank
|
|---|
| 2192 | integer :: no
|
|---|
| 2193 | integer :: my_mpi_comm
|
|---|
| 2194 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 2195 | character dimension(100,4) :: nmath
|
|---|
| 2196 | character dimension(100,3) :: nmvrh
|
|---|
| 2197 | integer*4 dimension(100) :: ityath
|
|---|
| 2198 | integer*4 dimension(100) :: iowath
|
|---|
| 2199 | integer*4 dimension(100) :: iyowath
|
|---|
| 2200 | integer*4 dimension(100) :: nbdath
|
|---|
| 2201 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 2202 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 2203 | integer*4 dimension(100) :: ityvrh
|
|---|
| 2204 | integer*4 dimension(100) :: iclvrh
|
|---|
| 2205 | integer*4 dimension(100) :: iatvrh
|
|---|
| 2206 | character dimension(100,4) :: seq
|
|---|
| 2207 | real*8 dimension(2600) :: rvdw
|
|---|
| 2208 | real*8 dimension(2600) :: sigma
|
|---|
| 2209 | real*8 dimension(2600,3) :: gradan
|
|---|
| 2210 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 2211 | integer*4 :: npnt
|
|---|
| 2212 | character dimension(10,80) :: nmml
|
|---|
| 2213 | real*8 dimension(18,18) :: cij
|
|---|
| 2214 | real*8 dimension(18,18) :: aij
|
|---|
| 2215 | real*8 dimension(18,18) :: a14
|
|---|
| 2216 | real*8 dimension(18,18) :: chb
|
|---|
| 2217 | real*8 dimension(18,18) :: ahb
|
|---|
| 2218 | real*8 dimension(19) :: e0to
|
|---|
| 2219 | real*8 dimension(19) :: sgto
|
|---|
| 2220 | real*8 dimension(19) :: rnto
|
|---|
| 2221 | real*8 dimension(19) :: esnto
|
|---|
| 2222 | real*8 :: conv
|
|---|
| 2223 | real*8 :: plt
|
|---|
| 2224 | real*8 :: slp
|
|---|
| 2225 | real*8 :: cohb
|
|---|
| 2226 | integer*4 dimension(100) :: iatrs1
|
|---|
| 2227 | integer*4 dimension(100) :: iatrs2
|
|---|
| 2228 | integer*4 dimension(100) :: ixatrs
|
|---|
| 2229 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 2230 | integer*4 dimension(100) :: nvrrs
|
|---|
| 2231 | integer*4 :: ntlrt
|
|---|
| 2232 | integer*4 :: ntlsu
|
|---|
| 2233 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 2234 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 2235 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 2236 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 2237 | integer*4 dimension(800) :: nrtsu
|
|---|
| 2238 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 2239 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 2240 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 2241 | real*8 dimension(3,10) :: rfpt
|
|---|
| 2242 | real*8 dimension(6,10) :: gbpr
|
|---|
| 2243 | real*8 dimension(3,10) :: xrfax
|
|---|
| 2244 | real*8 dimension(3,10) :: yrfax
|
|---|
| 2245 | real*8 dimension(3,10) :: zrfax
|
|---|
| 2246 | logical dimension(800) :: fxvr
|
|---|
| 2247 | real*8 :: eyel
|
|---|
| 2248 | real*8 :: eyvw
|
|---|
| 2249 | real*8 :: eyhb
|
|---|
| 2250 | real*8 :: eyvr
|
|---|
| 2251 | real*8 :: eysm
|
|---|
| 2252 | real*8 :: eysl
|
|---|
| 2253 | real*8 :: eyrg
|
|---|
| 2254 | real*8 :: eyslh
|
|---|
| 2255 | real*8 :: eyslp
|
|---|
| 2256 | real*8 :: eyab
|
|---|
| 2257 | real*8 :: eysmi
|
|---|
| 2258 | real*8 :: eyhbi
|
|---|
| 2259 | real*8 :: eyeli
|
|---|
| 2260 | real*8 :: eyvwi
|
|---|
| 2261 | real*8 dimension(800) :: gdeyvr
|
|---|
| 2262 | real*8 dimension(800) :: gdeyrg
|
|---|
| 2263 | real*8 dimension(800) :: gdeysl
|
|---|
| 2264 | real*8 dimension(60) :: gdeygb
|
|---|
| 2265 | real*8 :: wtey
|
|---|
| 2266 | real*8 :: wtrg
|
|---|
| 2267 | integer*4 dimension(800) :: iatvr
|
|---|
| 2268 | integer*4 dimension(800) :: ityvr
|
|---|
| 2269 | integer*4 dimension(800) :: iclvr
|
|---|
| 2270 | integer*4 dimension(800) :: iorvr
|
|---|
| 2271 | integer*4 dimension(800) :: imsvr1
|
|---|
| 2272 | integer*4 dimension(800) :: imsvr2
|
|---|
| 2273 | integer*4 dimension(2400) :: latms1
|
|---|
| 2274 | integer*4 dimension(2400) :: latms2
|
|---|
| 2275 | integer*4 dimension(800) :: iadvr1
|
|---|
| 2276 | integer*4 dimension(800) :: iadvr2
|
|---|
| 2277 | integer*4 dimension(800) :: ladvr
|
|---|
| 2278 | integer*4 dimension(800) :: idvr
|
|---|
| 2279 | integer :: enysolct
|
|---|
| 2280 | character dimension(3,800) :: nmvr
|
|---|
| 2281 | real*8 :: boxsize
|
|---|
| 2282 | integer :: seed
|
|---|
| 2283 | character*100 :: zimm
|
|---|
| 2284 | integer*4 :: itysol
|
|---|
| 2285 | logical :: isolscl
|
|---|
| 2286 | real*8 dimension(100) :: rsstrg
|
|---|
| 2287 | character dimension(35,4) :: rsnmcd
|
|---|
| 2288 | character dimension(35) :: onltcd
|
|---|
| 2289 | logical :: rndord
|
|---|
| 2290 | integer :: upchswitch
|
|---|
| 2291 | double precision :: bgsprob
|
|---|
| 2292 | integer*4 dimension(10) :: nvwml
|
|---|
| 2293 | integer*4 dimension(10) :: ivwml1
|
|---|
| 2294 | integer*4 dimension(10) :: n14ml
|
|---|
| 2295 | integer*4 dimension(10) :: i14ml1
|
|---|
| 2296 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 2297 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 2298 | integer*4 dimension(2600) :: i14at1
|
|---|
| 2299 | integer*4 dimension(2600) :: i14at2
|
|---|
| 2300 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 2301 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 2302 | integer*4 dimension(10400) :: l14at
|
|---|
| 2303 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 2304 | integer*4 dimension(10400) :: ixat14
|
|---|
| 2305 | real*8 dimension(800) :: olvlvr
|
|---|
| 2306 | real*8 dimension(800) :: vlvr
|
|---|
| 2307 | real*8 dimension(800) :: axvr
|
|---|
| 2308 | real*8 :: beta
|
|---|
| 2309 | real*8 dimension(18,18) :: c_f
|
|---|
| 2310 | real*8 dimension(18,18) :: a_f
|
|---|
| 2311 | real*8 dimension(4,6) :: chb_f
|
|---|
| 2312 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 2313 | real*8 dimension(19) :: e0to_f
|
|---|
| 2314 | real*8 dimension(19) :: sgto_f
|
|---|
| 2315 | real*8 dimension(19) :: rnto_f
|
|---|
| 2316 | real*8 :: plt_f
|
|---|
| 2317 | real*8 :: slp_f
|
|---|
| 2318 | real*8 :: cohb_f
|
|---|
| 2319 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 2320 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 2321 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 2322 | common /sche_l/ do_s,ac_s
|
|---|
| 2323 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 2324 | common /mol_par/ nvr
|
|---|
| 2325 | common /sol/ coef_sl,rad_vdw
|
|---|
| 2326 | common /ressurf/ surfres
|
|---|
| 2327 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 2328 | common /atm_c/ nmat
|
|---|
| 2329 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 2330 | common /refstr/ isrfvr
|
|---|
| 2331 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 2332 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 2333 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 2334 | common /tes/ spoint
|
|---|
| 2335 | common /flex_l/ do_f,ac_f
|
|---|
| 2336 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 2337 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 2338 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 2339 | common /jref/ iref,nci
|
|---|
| 2340 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 2341 | common /rgy/ rgyh,rgyp
|
|---|
| 2342 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 2343 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 2344 | common /help_c/ nmath,nmvrh
|
|---|
| 2345 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 2346 | common /res_c/ seq
|
|---|
| 2347 | common /solvent/ rvdw,sigma
|
|---|
| 2348 | common /deriv/ gradan
|
|---|
| 2349 | common /epar_i/ ihbty
|
|---|
| 2350 | common /pnt/ npnt
|
|---|
| 2351 | common /mol_c/ nmml
|
|---|
| 2352 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 2353 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 2354 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 2355 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 2356 | common /var_l/ fxvr
|
|---|
| 2357 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 2358 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 2359 | common /counter/ enysolct
|
|---|
| 2360 | common /var_c/ nmvr
|
|---|
| 2361 | common /bounds/ boxsize
|
|---|
| 2362 | common /commonrandom/ seed
|
|---|
| 2363 | common /zimme/ zimm
|
|---|
| 2364 | common /isolty/ itysol,isolscl
|
|---|
| 2365 | common /abgncor/ rsstrg
|
|---|
| 2366 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 2367 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 2368 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 2369 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 2370 | common /bet/ beta
|
|---|
| 2371 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 2372 | end subroutine anneal
|
|---|
| 2373 | subroutine rgyr(nml,rgy,ee) ! in :smmp:rgyr.f
|
|---|
| 2374 | integer*4 intent(in) :: nml
|
|---|
| 2375 | real*8 intent(out) :: rgy
|
|---|
| 2376 | real*8 intent(out) :: ee
|
|---|
| 2377 | real*8 :: vdvol
|
|---|
| 2378 | real*8 :: asa
|
|---|
| 2379 | real*8 :: asap
|
|---|
| 2380 | real*8 :: asah
|
|---|
| 2381 | real*8 dimension(2600) :: cgat
|
|---|
| 2382 | real*8 dimension(2600) :: xbaat
|
|---|
| 2383 | real*8 dimension(2600) :: ybaat
|
|---|
| 2384 | real*8 dimension(2600) :: zbaat
|
|---|
| 2385 | real*8 dimension(2600) :: baat
|
|---|
| 2386 | real*8 dimension(2600) :: snbaat
|
|---|
| 2387 | real*8 dimension(2600) :: csbaat
|
|---|
| 2388 | real*8 dimension(2600) :: xtoat
|
|---|
| 2389 | real*8 dimension(2600) :: ytoat
|
|---|
| 2390 | real*8 dimension(2600) :: ztoat
|
|---|
| 2391 | real*8 dimension(2600) :: toat
|
|---|
| 2392 | real*8 dimension(2600) :: sntoat
|
|---|
| 2393 | real*8 dimension(2600) :: cstoat
|
|---|
| 2394 | real*8 dimension(2600) :: blat
|
|---|
| 2395 | real*8 dimension(2602) :: xat
|
|---|
| 2396 | real*8 dimension(2602) :: yat
|
|---|
| 2397 | real*8 dimension(2602) :: zat
|
|---|
| 2398 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 2399 | integer*4 dimension(100) :: ind_alf
|
|---|
| 2400 | logical dimension(18) :: do_s
|
|---|
| 2401 | logical dimension(18) :: ac_s
|
|---|
| 2402 | character dimension(500,4) :: nmrt
|
|---|
| 2403 | character dimension(1000,3) :: nmvrrt
|
|---|
| 2404 | integer*4 :: nvr
|
|---|
| 2405 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 2406 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 2407 | real*8 dimension(100) :: surfres
|
|---|
| 2408 | integer*4 :: ntyhb
|
|---|
| 2409 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 2410 | integer*4 dimension(100) :: nutyhb
|
|---|
| 2411 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 2412 | character dimension(4,2600) :: nmat
|
|---|
| 2413 | integer*4 :: lunlib
|
|---|
| 2414 | integer*4 :: lunseq
|
|---|
| 2415 | integer*4 :: lunchg
|
|---|
| 2416 | integer*4 :: lunvar
|
|---|
| 2417 | integer*4 :: lunrst
|
|---|
| 2418 | logical dimension(800) :: isrfvr
|
|---|
| 2419 | real*8 dimension(500) :: pbrt
|
|---|
| 2420 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 2421 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 2422 | integer*4 dimension(2600) :: ityat
|
|---|
| 2423 | integer*4 dimension(2600) :: iowat
|
|---|
| 2424 | integer*4 dimension(2600) :: iyowat
|
|---|
| 2425 | integer*4 dimension(2600) :: nbdat
|
|---|
| 2426 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 2427 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 2428 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 2429 | real*8 :: ehm
|
|---|
| 2430 | real*8 dimension(18) :: atpl
|
|---|
| 2431 | real*8 dimension(18) :: efel
|
|---|
| 2432 | real*8 dimension(18) :: emin
|
|---|
| 2433 | real*8 dimension(18) :: rmin
|
|---|
| 2434 | real*8 dimension(4,6) :: chb_s
|
|---|
| 2435 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 2436 | real*8 dimension(19) :: e0to_s
|
|---|
| 2437 | real*8 dimension(19) :: sgto_s
|
|---|
| 2438 | real*8 dimension(19) :: rnto_s
|
|---|
| 2439 | real*8 :: eps_s
|
|---|
| 2440 | real*8 dimension(2000,3) :: spoint
|
|---|
| 2441 | logical dimension(18) :: do_f
|
|---|
| 2442 | logical dimension(18) :: ac_f
|
|---|
| 2443 | character*80 :: reslib
|
|---|
| 2444 | character*80 :: seqfil
|
|---|
| 2445 | character*80 :: chgfil
|
|---|
| 2446 | character*80 :: varfil
|
|---|
| 2447 | character*80 :: rstfil
|
|---|
| 2448 | integer*4 :: ntlml
|
|---|
| 2449 | integer*4 dimension(10) :: irsml1
|
|---|
| 2450 | integer*4 dimension(10) :: irsml2
|
|---|
| 2451 | integer*4 dimension(10) :: ivrml1
|
|---|
| 2452 | integer*4 dimension(10) :: nvrml
|
|---|
| 2453 | integer*4 dimension(10) :: imsml1
|
|---|
| 2454 | integer*4 dimension(10) :: nmsml
|
|---|
| 2455 | integer*4 dimension(10) :: iadml1
|
|---|
| 2456 | integer*4 dimension(10) :: nadml
|
|---|
| 2457 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 2458 | integer*4 dimension(2600) :: ixatp
|
|---|
| 2459 | integer*4 :: ireg
|
|---|
| 2460 | real*8 dimension(100) :: blath
|
|---|
| 2461 | real*8 dimension(100) :: baath
|
|---|
| 2462 | real*8 dimension(100) :: toath
|
|---|
| 2463 | real*8 dimension(100) :: cgath
|
|---|
| 2464 | integer*4 dimension(100,100) :: iref
|
|---|
| 2465 | integer*4 :: nci
|
|---|
| 2466 | logical :: flex
|
|---|
| 2467 | logical :: tesgrd
|
|---|
| 2468 | logical :: sh2
|
|---|
| 2469 | logical :: epsd
|
|---|
| 2470 | integer*4 :: ientyp
|
|---|
| 2471 | real*8 :: rgyh
|
|---|
| 2472 | real*8 :: rgyp
|
|---|
| 2473 | integer*4 :: idloa
|
|---|
| 2474 | integer*4 :: idloz
|
|---|
| 2475 | integer*4 :: idupa
|
|---|
| 2476 | integer*4 :: idupz
|
|---|
| 2477 | integer :: myrank
|
|---|
| 2478 | integer :: no
|
|---|
| 2479 | integer :: my_mpi_comm
|
|---|
| 2480 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 2481 | character dimension(100,4) :: nmath
|
|---|
| 2482 | character dimension(100,3) :: nmvrh
|
|---|
| 2483 | integer*4 dimension(100) :: ityath
|
|---|
| 2484 | integer*4 dimension(100) :: iowath
|
|---|
| 2485 | integer*4 dimension(100) :: iyowath
|
|---|
| 2486 | integer*4 dimension(100) :: nbdath
|
|---|
| 2487 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 2488 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 2489 | integer*4 dimension(100) :: ityvrh
|
|---|
| 2490 | integer*4 dimension(100) :: iclvrh
|
|---|
| 2491 | integer*4 dimension(100) :: iatvrh
|
|---|
| 2492 | character dimension(100,4) :: seq
|
|---|
| 2493 | real*8 dimension(2600) :: rvdw
|
|---|
| 2494 | real*8 dimension(2600) :: sigma
|
|---|
| 2495 | real*8 dimension(2600,3) :: gradan
|
|---|
| 2496 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 2497 | integer*4 :: npnt
|
|---|
| 2498 | character dimension(10,80) :: nmml
|
|---|
| 2499 | real*8 dimension(18,18) :: cij
|
|---|
| 2500 | real*8 dimension(18,18) :: aij
|
|---|
| 2501 | real*8 dimension(18,18) :: a14
|
|---|
| 2502 | real*8 dimension(18,18) :: chb
|
|---|
| 2503 | real*8 dimension(18,18) :: ahb
|
|---|
| 2504 | real*8 dimension(19) :: e0to
|
|---|
| 2505 | real*8 dimension(19) :: sgto
|
|---|
| 2506 | real*8 dimension(19) :: rnto
|
|---|
| 2507 | real*8 dimension(19) :: esnto
|
|---|
| 2508 | real*8 :: conv
|
|---|
| 2509 | real*8 :: plt
|
|---|
| 2510 | real*8 :: slp
|
|---|
| 2511 | real*8 :: cohb
|
|---|
| 2512 | integer*4 dimension(100) :: iatrs1
|
|---|
| 2513 | integer*4 dimension(100) :: iatrs2
|
|---|
| 2514 | integer*4 dimension(100) :: ixatrs
|
|---|
| 2515 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 2516 | integer*4 dimension(100) :: nvrrs
|
|---|
| 2517 | integer*4 :: ntlrt
|
|---|
| 2518 | integer*4 :: ntlsu
|
|---|
| 2519 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 2520 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 2521 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 2522 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 2523 | integer*4 dimension(800) :: nrtsu
|
|---|
| 2524 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 2525 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 2526 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 2527 | real*8 dimension(3,10) :: rfpt
|
|---|
| 2528 | real*8 dimension(6,10) :: gbpr
|
|---|
| 2529 | real*8 dimension(3,10) :: xrfax
|
|---|
| 2530 | real*8 dimension(3,10) :: yrfax
|
|---|
| 2531 | real*8 dimension(3,10) :: zrfax
|
|---|
| 2532 | logical dimension(800) :: fxvr
|
|---|
| 2533 | real*8 :: eyel
|
|---|
| 2534 | real*8 :: eyvw
|
|---|
| 2535 | real*8 :: eyhb
|
|---|
| 2536 | real*8 :: eyvr
|
|---|
| 2537 | real*8 :: eysm
|
|---|
| 2538 | real*8 :: eysl
|
|---|
| 2539 | real*8 :: eyrg
|
|---|
| 2540 | real*8 :: eyslh
|
|---|
| 2541 | real*8 :: eyslp
|
|---|
| 2542 | real*8 :: eyab
|
|---|
| 2543 | real*8 :: eysmi
|
|---|
| 2544 | real*8 :: eyhbi
|
|---|
| 2545 | real*8 :: eyeli
|
|---|
| 2546 | real*8 :: eyvwi
|
|---|
| 2547 | real*8 dimension(800) :: gdeyvr
|
|---|
| 2548 | real*8 dimension(800) :: gdeyrg
|
|---|
| 2549 | real*8 dimension(800) :: gdeysl
|
|---|
| 2550 | real*8 dimension(60) :: gdeygb
|
|---|
| 2551 | real*8 :: wtey
|
|---|
| 2552 | real*8 :: wtrg
|
|---|
| 2553 | integer*4 dimension(800) :: iatvr
|
|---|
| 2554 | integer*4 dimension(800) :: ityvr
|
|---|
| 2555 | integer*4 dimension(800) :: iclvr
|
|---|
| 2556 | integer*4 dimension(800) :: iorvr
|
|---|
| 2557 | integer*4 dimension(800) :: imsvr1
|
|---|
| 2558 | integer*4 dimension(800) :: imsvr2
|
|---|
| 2559 | integer*4 dimension(2400) :: latms1
|
|---|
| 2560 | integer*4 dimension(2400) :: latms2
|
|---|
| 2561 | integer*4 dimension(800) :: iadvr1
|
|---|
| 2562 | integer*4 dimension(800) :: iadvr2
|
|---|
| 2563 | integer*4 dimension(800) :: ladvr
|
|---|
| 2564 | integer*4 dimension(800) :: idvr
|
|---|
| 2565 | integer :: enysolct
|
|---|
| 2566 | character dimension(3,800) :: nmvr
|
|---|
| 2567 | real*8 :: boxsize
|
|---|
| 2568 | integer :: seed
|
|---|
| 2569 | character*100 :: zimm
|
|---|
| 2570 | integer*4 :: itysol
|
|---|
| 2571 | logical :: isolscl
|
|---|
| 2572 | real*8 dimension(100) :: rsstrg
|
|---|
| 2573 | character dimension(35,4) :: rsnmcd
|
|---|
| 2574 | character dimension(35) :: onltcd
|
|---|
| 2575 | logical :: rndord
|
|---|
| 2576 | integer :: upchswitch
|
|---|
| 2577 | double precision :: bgsprob
|
|---|
| 2578 | integer*4 dimension(10) :: nvwml
|
|---|
| 2579 | integer*4 dimension(10) :: ivwml1
|
|---|
| 2580 | integer*4 dimension(10) :: n14ml
|
|---|
| 2581 | integer*4 dimension(10) :: i14ml1
|
|---|
| 2582 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 2583 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 2584 | integer*4 dimension(2600) :: i14at1
|
|---|
| 2585 | integer*4 dimension(2600) :: i14at2
|
|---|
| 2586 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 2587 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 2588 | integer*4 dimension(10400) :: l14at
|
|---|
| 2589 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 2590 | integer*4 dimension(10400) :: ixat14
|
|---|
| 2591 | real*8 dimension(800) :: olvlvr
|
|---|
| 2592 | real*8 dimension(800) :: vlvr
|
|---|
| 2593 | real*8 dimension(800) :: axvr
|
|---|
| 2594 | real*8 :: beta
|
|---|
| 2595 | real*8 dimension(18,18) :: c_f
|
|---|
| 2596 | real*8 dimension(18,18) :: a_f
|
|---|
| 2597 | real*8 dimension(4,6) :: chb_f
|
|---|
| 2598 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 2599 | real*8 dimension(19) :: e0to_f
|
|---|
| 2600 | real*8 dimension(19) :: sgto_f
|
|---|
| 2601 | real*8 dimension(19) :: rnto_f
|
|---|
| 2602 | real*8 :: plt_f
|
|---|
| 2603 | real*8 :: slp_f
|
|---|
| 2604 | real*8 :: cohb_f
|
|---|
| 2605 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 2606 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 2607 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 2608 | common /sche_l/ do_s,ac_s
|
|---|
| 2609 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 2610 | common /mol_par/ nvr
|
|---|
| 2611 | common /sol/ coef_sl,rad_vdw
|
|---|
| 2612 | common /ressurf/ surfres
|
|---|
| 2613 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 2614 | common /atm_c/ nmat
|
|---|
| 2615 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 2616 | common /refstr/ isrfvr
|
|---|
| 2617 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 2618 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 2619 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 2620 | common /tes/ spoint
|
|---|
| 2621 | common /flex_l/ do_f,ac_f
|
|---|
| 2622 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 2623 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 2624 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 2625 | common /jref/ iref,nci
|
|---|
| 2626 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 2627 | common /rgy/ rgyh,rgyp
|
|---|
| 2628 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 2629 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 2630 | common /help_c/ nmath,nmvrh
|
|---|
| 2631 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 2632 | common /res_c/ seq
|
|---|
| 2633 | common /solvent/ rvdw,sigma
|
|---|
| 2634 | common /deriv/ gradan
|
|---|
| 2635 | common /epar_i/ ihbty
|
|---|
| 2636 | common /pnt/ npnt
|
|---|
| 2637 | common /mol_c/ nmml
|
|---|
| 2638 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 2639 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 2640 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 2641 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 2642 | common /var_l/ fxvr
|
|---|
| 2643 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 2644 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 2645 | common /counter/ enysolct
|
|---|
| 2646 | common /var_c/ nmvr
|
|---|
| 2647 | common /bounds/ boxsize
|
|---|
| 2648 | common /commonrandom/ seed
|
|---|
| 2649 | common /zimme/ zimm
|
|---|
| 2650 | common /isolty/ itysol,isolscl
|
|---|
| 2651 | common /abgncor/ rsstrg
|
|---|
| 2652 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 2653 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 2654 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 2655 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 2656 | common /bet/ beta
|
|---|
| 2657 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 2658 | end subroutine rgyr
|
|---|
| 2659 | subroutine zimmer(nresi) ! in :smmp:zimmer.f
|
|---|
| 2660 | integer*4 intent(in) :: nresi
|
|---|
| 2661 | real*8 :: vdvol
|
|---|
| 2662 | real*8 :: asa
|
|---|
| 2663 | real*8 :: asap
|
|---|
| 2664 | real*8 :: asah
|
|---|
| 2665 | real*8 dimension(2600) :: cgat
|
|---|
| 2666 | real*8 dimension(2600) :: xbaat
|
|---|
| 2667 | real*8 dimension(2600) :: ybaat
|
|---|
| 2668 | real*8 dimension(2600) :: zbaat
|
|---|
| 2669 | real*8 dimension(2600) :: baat
|
|---|
| 2670 | real*8 dimension(2600) :: snbaat
|
|---|
| 2671 | real*8 dimension(2600) :: csbaat
|
|---|
| 2672 | real*8 dimension(2600) :: xtoat
|
|---|
| 2673 | real*8 dimension(2600) :: ytoat
|
|---|
| 2674 | real*8 dimension(2600) :: ztoat
|
|---|
| 2675 | real*8 dimension(2600) :: toat
|
|---|
| 2676 | real*8 dimension(2600) :: sntoat
|
|---|
| 2677 | real*8 dimension(2600) :: cstoat
|
|---|
| 2678 | real*8 dimension(2600) :: blat
|
|---|
| 2679 | real*8 dimension(2602) :: xat
|
|---|
| 2680 | real*8 dimension(2602) :: yat
|
|---|
| 2681 | real*8 dimension(2602) :: zat
|
|---|
| 2682 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 2683 | integer*4 dimension(100) :: ind_alf
|
|---|
| 2684 | logical dimension(18) :: do_s
|
|---|
| 2685 | logical dimension(18) :: ac_s
|
|---|
| 2686 | character dimension(500,4) :: nmrt
|
|---|
| 2687 | character dimension(1000,3) :: nmvrrt
|
|---|
| 2688 | integer*4 :: nvr
|
|---|
| 2689 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 2690 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 2691 | real*8 dimension(100) :: surfres
|
|---|
| 2692 | integer*4 :: ntyhb
|
|---|
| 2693 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 2694 | integer*4 dimension(100) :: nutyhb
|
|---|
| 2695 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 2696 | character dimension(4,2600) :: nmat
|
|---|
| 2697 | integer*4 :: lunlib
|
|---|
| 2698 | integer*4 :: lunseq
|
|---|
| 2699 | integer*4 :: lunchg
|
|---|
| 2700 | integer*4 :: lunvar
|
|---|
| 2701 | integer*4 :: lunrst
|
|---|
| 2702 | logical dimension(800) :: isrfvr
|
|---|
| 2703 | real*8 dimension(500) :: pbrt
|
|---|
| 2704 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 2705 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 2706 | integer*4 dimension(2600) :: ityat
|
|---|
| 2707 | integer*4 dimension(2600) :: iowat
|
|---|
| 2708 | integer*4 dimension(2600) :: iyowat
|
|---|
| 2709 | integer*4 dimension(2600) :: nbdat
|
|---|
| 2710 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 2711 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 2712 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 2713 | real*8 :: ehm
|
|---|
| 2714 | real*8 dimension(18) :: atpl
|
|---|
| 2715 | real*8 dimension(18) :: efel
|
|---|
| 2716 | real*8 dimension(18) :: emin
|
|---|
| 2717 | real*8 dimension(18) :: rmin
|
|---|
| 2718 | real*8 dimension(4,6) :: chb_s
|
|---|
| 2719 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 2720 | real*8 dimension(19) :: e0to_s
|
|---|
| 2721 | real*8 dimension(19) :: sgto_s
|
|---|
| 2722 | real*8 dimension(19) :: rnto_s
|
|---|
| 2723 | real*8 :: eps_s
|
|---|
| 2724 | real*8 dimension(2000,3) :: spoint
|
|---|
| 2725 | logical dimension(18) :: do_f
|
|---|
| 2726 | logical dimension(18) :: ac_f
|
|---|
| 2727 | character*80 :: reslib
|
|---|
| 2728 | character*80 :: seqfil
|
|---|
| 2729 | character*80 :: chgfil
|
|---|
| 2730 | character*80 :: varfil
|
|---|
| 2731 | character*80 :: rstfil
|
|---|
| 2732 | integer*4 :: ntlml
|
|---|
| 2733 | integer*4 dimension(10) :: irsml1
|
|---|
| 2734 | integer*4 dimension(10) :: irsml2
|
|---|
| 2735 | integer*4 dimension(10) :: ivrml1
|
|---|
| 2736 | integer*4 dimension(10) :: nvrml
|
|---|
| 2737 | integer*4 dimension(10) :: imsml1
|
|---|
| 2738 | integer*4 dimension(10) :: nmsml
|
|---|
| 2739 | integer*4 dimension(10) :: iadml1
|
|---|
| 2740 | integer*4 dimension(10) :: nadml
|
|---|
| 2741 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 2742 | integer*4 dimension(2600) :: ixatp
|
|---|
| 2743 | integer*4 :: ireg
|
|---|
| 2744 | real*8 dimension(100) :: blath
|
|---|
| 2745 | real*8 dimension(100) :: baath
|
|---|
| 2746 | real*8 dimension(100) :: toath
|
|---|
| 2747 | real*8 dimension(100) :: cgath
|
|---|
| 2748 | integer*4 dimension(100,100) :: iref
|
|---|
| 2749 | integer*4 :: nci
|
|---|
| 2750 | logical :: flex
|
|---|
| 2751 | logical :: tesgrd
|
|---|
| 2752 | logical :: sh2
|
|---|
| 2753 | logical :: epsd
|
|---|
| 2754 | integer*4 :: ientyp
|
|---|
| 2755 | real*8 :: rgyh
|
|---|
| 2756 | real*8 :: rgyp
|
|---|
| 2757 | integer*4 :: idloa
|
|---|
| 2758 | integer*4 :: idloz
|
|---|
| 2759 | integer*4 :: idupa
|
|---|
| 2760 | integer*4 :: idupz
|
|---|
| 2761 | integer :: myrank
|
|---|
| 2762 | integer :: no
|
|---|
| 2763 | integer :: my_mpi_comm
|
|---|
| 2764 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 2765 | character dimension(100,4) :: nmath
|
|---|
| 2766 | character dimension(100,3) :: nmvrh
|
|---|
| 2767 | integer*4 dimension(100) :: ityath
|
|---|
| 2768 | integer*4 dimension(100) :: iowath
|
|---|
| 2769 | integer*4 dimension(100) :: iyowath
|
|---|
| 2770 | integer*4 dimension(100) :: nbdath
|
|---|
| 2771 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 2772 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 2773 | integer*4 dimension(100) :: ityvrh
|
|---|
| 2774 | integer*4 dimension(100) :: iclvrh
|
|---|
| 2775 | integer*4 dimension(100) :: iatvrh
|
|---|
| 2776 | character dimension(100,4) :: seq
|
|---|
| 2777 | real*8 dimension(2600) :: rvdw
|
|---|
| 2778 | real*8 dimension(2600) :: sigma
|
|---|
| 2779 | real*8 dimension(2600,3) :: gradan
|
|---|
| 2780 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 2781 | integer*4 :: npnt
|
|---|
| 2782 | character dimension(10,80) :: nmml
|
|---|
| 2783 | real*8 dimension(18,18) :: cij
|
|---|
| 2784 | real*8 dimension(18,18) :: aij
|
|---|
| 2785 | real*8 dimension(18,18) :: a14
|
|---|
| 2786 | real*8 dimension(18,18) :: chb
|
|---|
| 2787 | real*8 dimension(18,18) :: ahb
|
|---|
| 2788 | real*8 dimension(19) :: e0to
|
|---|
| 2789 | real*8 dimension(19) :: sgto
|
|---|
| 2790 | real*8 dimension(19) :: rnto
|
|---|
| 2791 | real*8 dimension(19) :: esnto
|
|---|
| 2792 | real*8 :: conv
|
|---|
| 2793 | real*8 :: plt
|
|---|
| 2794 | real*8 :: slp
|
|---|
| 2795 | real*8 :: cohb
|
|---|
| 2796 | integer*4 dimension(100) :: iatrs1
|
|---|
| 2797 | integer*4 dimension(100) :: iatrs2
|
|---|
| 2798 | integer*4 dimension(100) :: ixatrs
|
|---|
| 2799 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 2800 | integer*4 dimension(100) :: nvrrs
|
|---|
| 2801 | integer*4 :: ntlrt
|
|---|
| 2802 | integer*4 :: ntlsu
|
|---|
| 2803 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 2804 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 2805 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 2806 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 2807 | integer*4 dimension(800) :: nrtsu
|
|---|
| 2808 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 2809 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 2810 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 2811 | real*8 dimension(3,10) :: rfpt
|
|---|
| 2812 | real*8 dimension(6,10) :: gbpr
|
|---|
| 2813 | real*8 dimension(3,10) :: xrfax
|
|---|
| 2814 | real*8 dimension(3,10) :: yrfax
|
|---|
| 2815 | real*8 dimension(3,10) :: zrfax
|
|---|
| 2816 | logical dimension(800) :: fxvr
|
|---|
| 2817 | real*8 :: eyel
|
|---|
| 2818 | real*8 :: eyvw
|
|---|
| 2819 | real*8 :: eyhb
|
|---|
| 2820 | real*8 :: eyvr
|
|---|
| 2821 | real*8 :: eysm
|
|---|
| 2822 | real*8 :: eysl
|
|---|
| 2823 | real*8 :: eyrg
|
|---|
| 2824 | real*8 :: eyslh
|
|---|
| 2825 | real*8 :: eyslp
|
|---|
| 2826 | real*8 :: eyab
|
|---|
| 2827 | real*8 :: eysmi
|
|---|
| 2828 | real*8 :: eyhbi
|
|---|
| 2829 | real*8 :: eyeli
|
|---|
| 2830 | real*8 :: eyvwi
|
|---|
| 2831 | real*8 dimension(800) :: gdeyvr
|
|---|
| 2832 | real*8 dimension(800) :: gdeyrg
|
|---|
| 2833 | real*8 dimension(800) :: gdeysl
|
|---|
| 2834 | real*8 dimension(60) :: gdeygb
|
|---|
| 2835 | real*8 :: wtey
|
|---|
| 2836 | real*8 :: wtrg
|
|---|
| 2837 | integer*4 dimension(800) :: iatvr
|
|---|
| 2838 | integer*4 dimension(800) :: ityvr
|
|---|
| 2839 | integer*4 dimension(800) :: iclvr
|
|---|
| 2840 | integer*4 dimension(800) :: iorvr
|
|---|
| 2841 | integer*4 dimension(800) :: imsvr1
|
|---|
| 2842 | integer*4 dimension(800) :: imsvr2
|
|---|
| 2843 | integer*4 dimension(2400) :: latms1
|
|---|
| 2844 | integer*4 dimension(2400) :: latms2
|
|---|
| 2845 | integer*4 dimension(800) :: iadvr1
|
|---|
| 2846 | integer*4 dimension(800) :: iadvr2
|
|---|
| 2847 | integer*4 dimension(800) :: ladvr
|
|---|
| 2848 | integer*4 dimension(800) :: idvr
|
|---|
| 2849 | integer :: enysolct
|
|---|
| 2850 | character dimension(3,800) :: nmvr
|
|---|
| 2851 | real*8 :: boxsize
|
|---|
| 2852 | integer :: seed
|
|---|
| 2853 | character*100 :: zimm
|
|---|
| 2854 | integer*4 :: itysol
|
|---|
| 2855 | logical :: isolscl
|
|---|
| 2856 | real*8 dimension(100) :: rsstrg
|
|---|
| 2857 | character dimension(35,4) :: rsnmcd
|
|---|
| 2858 | character dimension(35) :: onltcd
|
|---|
| 2859 | logical :: rndord
|
|---|
| 2860 | integer :: upchswitch
|
|---|
| 2861 | double precision :: bgsprob
|
|---|
| 2862 | integer*4 dimension(10) :: nvwml
|
|---|
| 2863 | integer*4 dimension(10) :: ivwml1
|
|---|
| 2864 | integer*4 dimension(10) :: n14ml
|
|---|
| 2865 | integer*4 dimension(10) :: i14ml1
|
|---|
| 2866 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 2867 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 2868 | integer*4 dimension(2600) :: i14at1
|
|---|
| 2869 | integer*4 dimension(2600) :: i14at2
|
|---|
| 2870 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 2871 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 2872 | integer*4 dimension(10400) :: l14at
|
|---|
| 2873 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 2874 | integer*4 dimension(10400) :: ixat14
|
|---|
| 2875 | real*8 dimension(800) :: olvlvr
|
|---|
| 2876 | real*8 dimension(800) :: vlvr
|
|---|
| 2877 | real*8 dimension(800) :: axvr
|
|---|
| 2878 | real*8 :: beta
|
|---|
| 2879 | real*8 dimension(18,18) :: c_f
|
|---|
| 2880 | real*8 dimension(18,18) :: a_f
|
|---|
| 2881 | real*8 dimension(4,6) :: chb_f
|
|---|
| 2882 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 2883 | real*8 dimension(19) :: e0to_f
|
|---|
| 2884 | real*8 dimension(19) :: sgto_f
|
|---|
| 2885 | real*8 dimension(19) :: rnto_f
|
|---|
| 2886 | real*8 :: plt_f
|
|---|
| 2887 | real*8 :: slp_f
|
|---|
| 2888 | real*8 :: cohb_f
|
|---|
| 2889 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 2890 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 2891 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 2892 | common /sche_l/ do_s,ac_s
|
|---|
| 2893 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 2894 | common /mol_par/ nvr
|
|---|
| 2895 | common /sol/ coef_sl,rad_vdw
|
|---|
| 2896 | common /ressurf/ surfres
|
|---|
| 2897 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 2898 | common /atm_c/ nmat
|
|---|
| 2899 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 2900 | common /refstr/ isrfvr
|
|---|
| 2901 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 2902 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 2903 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 2904 | common /tes/ spoint
|
|---|
| 2905 | common /flex_l/ do_f,ac_f
|
|---|
| 2906 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 2907 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 2908 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 2909 | common /jref/ iref,nci
|
|---|
| 2910 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 2911 | common /rgy/ rgyh,rgyp
|
|---|
| 2912 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 2913 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 2914 | common /help_c/ nmath,nmvrh
|
|---|
| 2915 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 2916 | common /res_c/ seq
|
|---|
| 2917 | common /solvent/ rvdw,sigma
|
|---|
| 2918 | common /deriv/ gradan
|
|---|
| 2919 | common /epar_i/ ihbty
|
|---|
| 2920 | common /pnt/ npnt
|
|---|
| 2921 | common /mol_c/ nmml
|
|---|
| 2922 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 2923 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 2924 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 2925 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 2926 | common /var_l/ fxvr
|
|---|
| 2927 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 2928 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 2929 | common /counter/ enysolct
|
|---|
| 2930 | common /var_c/ nmvr
|
|---|
| 2931 | common /bounds/ boxsize
|
|---|
| 2932 | common /commonrandom/ seed
|
|---|
| 2933 | common /zimme/ zimm
|
|---|
| 2934 | common /isolty/ itysol,isolscl
|
|---|
| 2935 | common /abgncor/ rsstrg
|
|---|
| 2936 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 2937 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 2938 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 2939 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 2940 | common /bet/ beta
|
|---|
| 2941 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 2942 | end subroutine zimmer
|
|---|
| 2943 | subroutine canon(nequi,nswp,nmes,temp,lrand) ! in :smmp:canon.f
|
|---|
| 2944 | integer intent(in) :: nequi
|
|---|
| 2945 | integer intent(in) :: nswp
|
|---|
| 2946 | integer intent(in) :: nmes
|
|---|
| 2947 | double precision intent(in) :: temp
|
|---|
| 2948 | logical optional,intent(in) :: lrand=1
|
|---|
| 2949 | real*8 :: vdvol
|
|---|
| 2950 | real*8 :: asa
|
|---|
| 2951 | real*8 :: asap
|
|---|
| 2952 | real*8 :: asah
|
|---|
| 2953 | real*8 dimension(2600) :: cgat
|
|---|
| 2954 | real*8 dimension(2600) :: xbaat
|
|---|
| 2955 | real*8 dimension(2600) :: ybaat
|
|---|
| 2956 | real*8 dimension(2600) :: zbaat
|
|---|
| 2957 | real*8 dimension(2600) :: baat
|
|---|
| 2958 | real*8 dimension(2600) :: snbaat
|
|---|
| 2959 | real*8 dimension(2600) :: csbaat
|
|---|
| 2960 | real*8 dimension(2600) :: xtoat
|
|---|
| 2961 | real*8 dimension(2600) :: ytoat
|
|---|
| 2962 | real*8 dimension(2600) :: ztoat
|
|---|
| 2963 | real*8 dimension(2600) :: toat
|
|---|
| 2964 | real*8 dimension(2600) :: sntoat
|
|---|
| 2965 | real*8 dimension(2600) :: cstoat
|
|---|
| 2966 | real*8 dimension(2600) :: blat
|
|---|
| 2967 | real*8 dimension(2602) :: xat
|
|---|
| 2968 | real*8 dimension(2602) :: yat
|
|---|
| 2969 | real*8 dimension(2602) :: zat
|
|---|
| 2970 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 2971 | integer*4 dimension(100) :: ind_alf
|
|---|
| 2972 | logical dimension(18) :: do_s
|
|---|
| 2973 | logical dimension(18) :: ac_s
|
|---|
| 2974 | character dimension(500,4) :: nmrt
|
|---|
| 2975 | character dimension(1000,3) :: nmvrrt
|
|---|
| 2976 | integer*4 :: nvr
|
|---|
| 2977 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 2978 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 2979 | real*8 dimension(100) :: surfres
|
|---|
| 2980 | integer*4 :: ntyhb
|
|---|
| 2981 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 2982 | integer*4 dimension(100) :: nutyhb
|
|---|
| 2983 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 2984 | character dimension(4,2600) :: nmat
|
|---|
| 2985 | integer*4 :: lunlib
|
|---|
| 2986 | integer*4 :: lunseq
|
|---|
| 2987 | integer*4 :: lunchg
|
|---|
| 2988 | integer*4 :: lunvar
|
|---|
| 2989 | integer*4 :: lunrst
|
|---|
| 2990 | logical dimension(800) :: isrfvr
|
|---|
| 2991 | real*8 dimension(500) :: pbrt
|
|---|
| 2992 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 2993 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 2994 | integer*4 dimension(2600) :: ityat
|
|---|
| 2995 | integer*4 dimension(2600) :: iowat
|
|---|
| 2996 | integer*4 dimension(2600) :: iyowat
|
|---|
| 2997 | integer*4 dimension(2600) :: nbdat
|
|---|
| 2998 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 2999 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 3000 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 3001 | real*8 :: ehm
|
|---|
| 3002 | real*8 dimension(18) :: atpl
|
|---|
| 3003 | real*8 dimension(18) :: efel
|
|---|
| 3004 | real*8 dimension(18) :: emin
|
|---|
| 3005 | real*8 dimension(18) :: rmin
|
|---|
| 3006 | real*8 dimension(4,6) :: chb_s
|
|---|
| 3007 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 3008 | real*8 dimension(19) :: e0to_s
|
|---|
| 3009 | real*8 dimension(19) :: sgto_s
|
|---|
| 3010 | real*8 dimension(19) :: rnto_s
|
|---|
| 3011 | real*8 :: eps_s
|
|---|
| 3012 | real*8 dimension(2000,3) :: spoint
|
|---|
| 3013 | logical dimension(18) :: do_f
|
|---|
| 3014 | logical dimension(18) :: ac_f
|
|---|
| 3015 | character*80 :: reslib
|
|---|
| 3016 | character*80 :: seqfil
|
|---|
| 3017 | character*80 :: chgfil
|
|---|
| 3018 | character*80 :: varfil
|
|---|
| 3019 | character*80 :: rstfil
|
|---|
| 3020 | integer*4 :: ntlml
|
|---|
| 3021 | integer*4 dimension(10) :: irsml1
|
|---|
| 3022 | integer*4 dimension(10) :: irsml2
|
|---|
| 3023 | integer*4 dimension(10) :: ivrml1
|
|---|
| 3024 | integer*4 dimension(10) :: nvrml
|
|---|
| 3025 | integer*4 dimension(10) :: imsml1
|
|---|
| 3026 | integer*4 dimension(10) :: nmsml
|
|---|
| 3027 | integer*4 dimension(10) :: iadml1
|
|---|
| 3028 | integer*4 dimension(10) :: nadml
|
|---|
| 3029 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 3030 | integer*4 dimension(2600) :: ixatp
|
|---|
| 3031 | integer*4 :: ireg
|
|---|
| 3032 | real*8 dimension(100) :: blath
|
|---|
| 3033 | real*8 dimension(100) :: baath
|
|---|
| 3034 | real*8 dimension(100) :: toath
|
|---|
| 3035 | real*8 dimension(100) :: cgath
|
|---|
| 3036 | integer*4 dimension(100,100) :: iref
|
|---|
| 3037 | integer*4 :: nci
|
|---|
| 3038 | logical :: flex
|
|---|
| 3039 | logical :: tesgrd
|
|---|
| 3040 | logical :: sh2
|
|---|
| 3041 | logical :: epsd
|
|---|
| 3042 | integer*4 :: ientyp
|
|---|
| 3043 | real*8 :: rgyh
|
|---|
| 3044 | real*8 :: rgyp
|
|---|
| 3045 | integer*4 :: idloa
|
|---|
| 3046 | integer*4 :: idloz
|
|---|
| 3047 | integer*4 :: idupa
|
|---|
| 3048 | integer*4 :: idupz
|
|---|
| 3049 | integer :: myrank
|
|---|
| 3050 | integer :: no
|
|---|
| 3051 | integer :: my_mpi_comm
|
|---|
| 3052 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 3053 | character dimension(100,4) :: nmath
|
|---|
| 3054 | character dimension(100,3) :: nmvrh
|
|---|
| 3055 | integer*4 dimension(100) :: ityath
|
|---|
| 3056 | integer*4 dimension(100) :: iowath
|
|---|
| 3057 | integer*4 dimension(100) :: iyowath
|
|---|
| 3058 | integer*4 dimension(100) :: nbdath
|
|---|
| 3059 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 3060 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 3061 | integer*4 dimension(100) :: ityvrh
|
|---|
| 3062 | integer*4 dimension(100) :: iclvrh
|
|---|
| 3063 | integer*4 dimension(100) :: iatvrh
|
|---|
| 3064 | character dimension(100,4) :: seq
|
|---|
| 3065 | real*8 dimension(2600) :: rvdw
|
|---|
| 3066 | real*8 dimension(2600) :: sigma
|
|---|
| 3067 | real*8 dimension(2600,3) :: gradan
|
|---|
| 3068 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 3069 | integer*4 :: npnt
|
|---|
| 3070 | character dimension(10,80) :: nmml
|
|---|
| 3071 | real*8 dimension(18,18) :: cij
|
|---|
| 3072 | real*8 dimension(18,18) :: aij
|
|---|
| 3073 | real*8 dimension(18,18) :: a14
|
|---|
| 3074 | real*8 dimension(18,18) :: chb
|
|---|
| 3075 | real*8 dimension(18,18) :: ahb
|
|---|
| 3076 | real*8 dimension(19) :: e0to
|
|---|
| 3077 | real*8 dimension(19) :: sgto
|
|---|
| 3078 | real*8 dimension(19) :: rnto
|
|---|
| 3079 | real*8 dimension(19) :: esnto
|
|---|
| 3080 | real*8 :: conv
|
|---|
| 3081 | real*8 :: plt
|
|---|
| 3082 | real*8 :: slp
|
|---|
| 3083 | real*8 :: cohb
|
|---|
| 3084 | integer*4 dimension(100) :: iatrs1
|
|---|
| 3085 | integer*4 dimension(100) :: iatrs2
|
|---|
| 3086 | integer*4 dimension(100) :: ixatrs
|
|---|
| 3087 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 3088 | integer*4 dimension(100) :: nvrrs
|
|---|
| 3089 | integer*4 :: ntlrt
|
|---|
| 3090 | integer*4 :: ntlsu
|
|---|
| 3091 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 3092 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 3093 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 3094 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 3095 | integer*4 dimension(800) :: nrtsu
|
|---|
| 3096 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 3097 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 3098 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 3099 | real*8 dimension(3,10) :: rfpt
|
|---|
| 3100 | real*8 dimension(6,10) :: gbpr
|
|---|
| 3101 | real*8 dimension(3,10) :: xrfax
|
|---|
| 3102 | real*8 dimension(3,10) :: yrfax
|
|---|
| 3103 | real*8 dimension(3,10) :: zrfax
|
|---|
| 3104 | logical dimension(800) :: fxvr
|
|---|
| 3105 | real*8 :: eyel
|
|---|
| 3106 | real*8 :: eyvw
|
|---|
| 3107 | real*8 :: eyhb
|
|---|
| 3108 | real*8 :: eyvr
|
|---|
| 3109 | real*8 :: eysm
|
|---|
| 3110 | real*8 :: eysl
|
|---|
| 3111 | real*8 :: eyrg
|
|---|
| 3112 | real*8 :: eyslh
|
|---|
| 3113 | real*8 :: eyslp
|
|---|
| 3114 | real*8 :: eyab
|
|---|
| 3115 | real*8 :: eysmi
|
|---|
| 3116 | real*8 :: eyhbi
|
|---|
| 3117 | real*8 :: eyeli
|
|---|
| 3118 | real*8 :: eyvwi
|
|---|
| 3119 | real*8 dimension(800) :: gdeyvr
|
|---|
| 3120 | real*8 dimension(800) :: gdeyrg
|
|---|
| 3121 | real*8 dimension(800) :: gdeysl
|
|---|
| 3122 | real*8 dimension(60) :: gdeygb
|
|---|
| 3123 | real*8 :: wtey
|
|---|
| 3124 | real*8 :: wtrg
|
|---|
| 3125 | integer*4 dimension(800) :: iatvr
|
|---|
| 3126 | integer*4 dimension(800) :: ityvr
|
|---|
| 3127 | integer*4 dimension(800) :: iclvr
|
|---|
| 3128 | integer*4 dimension(800) :: iorvr
|
|---|
| 3129 | integer*4 dimension(800) :: imsvr1
|
|---|
| 3130 | integer*4 dimension(800) :: imsvr2
|
|---|
| 3131 | integer*4 dimension(2400) :: latms1
|
|---|
| 3132 | integer*4 dimension(2400) :: latms2
|
|---|
| 3133 | integer*4 dimension(800) :: iadvr1
|
|---|
| 3134 | integer*4 dimension(800) :: iadvr2
|
|---|
| 3135 | integer*4 dimension(800) :: ladvr
|
|---|
| 3136 | integer*4 dimension(800) :: idvr
|
|---|
| 3137 | integer :: enysolct
|
|---|
| 3138 | character dimension(3,800) :: nmvr
|
|---|
| 3139 | real*8 :: boxsize
|
|---|
| 3140 | integer :: seed
|
|---|
| 3141 | character*100 :: zimm
|
|---|
| 3142 | integer*4 :: itysol
|
|---|
| 3143 | logical :: isolscl
|
|---|
| 3144 | real*8 dimension(100) :: rsstrg
|
|---|
| 3145 | character dimension(35,4) :: rsnmcd
|
|---|
| 3146 | character dimension(35) :: onltcd
|
|---|
| 3147 | logical :: rndord
|
|---|
| 3148 | integer :: upchswitch
|
|---|
| 3149 | double precision :: bgsprob
|
|---|
| 3150 | integer*4 dimension(10) :: nvwml
|
|---|
| 3151 | integer*4 dimension(10) :: ivwml1
|
|---|
| 3152 | integer*4 dimension(10) :: n14ml
|
|---|
| 3153 | integer*4 dimension(10) :: i14ml1
|
|---|
| 3154 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 3155 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 3156 | integer*4 dimension(2600) :: i14at1
|
|---|
| 3157 | integer*4 dimension(2600) :: i14at2
|
|---|
| 3158 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 3159 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 3160 | integer*4 dimension(10400) :: l14at
|
|---|
| 3161 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 3162 | integer*4 dimension(10400) :: ixat14
|
|---|
| 3163 | real*8 dimension(800) :: olvlvr
|
|---|
| 3164 | real*8 dimension(800) :: vlvr
|
|---|
| 3165 | real*8 dimension(800) :: axvr
|
|---|
| 3166 | real*8 :: beta
|
|---|
| 3167 | real*8 dimension(18,18) :: c_f
|
|---|
| 3168 | real*8 dimension(18,18) :: a_f
|
|---|
| 3169 | real*8 dimension(4,6) :: chb_f
|
|---|
| 3170 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 3171 | real*8 dimension(19) :: e0to_f
|
|---|
| 3172 | real*8 dimension(19) :: sgto_f
|
|---|
| 3173 | real*8 dimension(19) :: rnto_f
|
|---|
| 3174 | real*8 :: plt_f
|
|---|
| 3175 | real*8 :: slp_f
|
|---|
| 3176 | real*8 :: cohb_f
|
|---|
| 3177 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 3178 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 3179 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 3180 | common /sche_l/ do_s,ac_s
|
|---|
| 3181 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 3182 | common /mol_par/ nvr
|
|---|
| 3183 | common /sol/ coef_sl,rad_vdw
|
|---|
| 3184 | common /ressurf/ surfres
|
|---|
| 3185 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 3186 | common /atm_c/ nmat
|
|---|
| 3187 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 3188 | common /refstr/ isrfvr
|
|---|
| 3189 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 3190 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 3191 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 3192 | common /tes/ spoint
|
|---|
| 3193 | common /flex_l/ do_f,ac_f
|
|---|
| 3194 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 3195 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 3196 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 3197 | common /jref/ iref,nci
|
|---|
| 3198 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 3199 | common /rgy/ rgyh,rgyp
|
|---|
| 3200 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 3201 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 3202 | common /help_c/ nmath,nmvrh
|
|---|
| 3203 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 3204 | common /res_c/ seq
|
|---|
| 3205 | common /solvent/ rvdw,sigma
|
|---|
| 3206 | common /deriv/ gradan
|
|---|
| 3207 | common /epar_i/ ihbty
|
|---|
| 3208 | common /pnt/ npnt
|
|---|
| 3209 | common /mol_c/ nmml
|
|---|
| 3210 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 3211 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 3212 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 3213 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 3214 | common /var_l/ fxvr
|
|---|
| 3215 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 3216 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 3217 | common /counter/ enysolct
|
|---|
| 3218 | common /var_c/ nmvr
|
|---|
| 3219 | common /bounds/ boxsize
|
|---|
| 3220 | common /commonrandom/ seed
|
|---|
| 3221 | common /zimme/ zimm
|
|---|
| 3222 | common /isolty/ itysol,isolscl
|
|---|
| 3223 | common /abgncor/ rsstrg
|
|---|
| 3224 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 3225 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 3226 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 3227 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 3228 | common /bet/ beta
|
|---|
| 3229 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 3230 | end subroutine canon
|
|---|
| 3231 | subroutine outpdb(nml,filename) ! in :smmp:outpdb.f
|
|---|
| 3232 | integer*4 :: nml
|
|---|
| 3233 | character*(*) :: filename
|
|---|
| 3234 | real*8 :: vdvol
|
|---|
| 3235 | real*8 :: asa
|
|---|
| 3236 | real*8 :: asap
|
|---|
| 3237 | real*8 :: asah
|
|---|
| 3238 | real*8 dimension(2600) :: cgat
|
|---|
| 3239 | real*8 dimension(2600) :: xbaat
|
|---|
| 3240 | real*8 dimension(2600) :: ybaat
|
|---|
| 3241 | real*8 dimension(2600) :: zbaat
|
|---|
| 3242 | real*8 dimension(2600) :: baat
|
|---|
| 3243 | real*8 dimension(2600) :: snbaat
|
|---|
| 3244 | real*8 dimension(2600) :: csbaat
|
|---|
| 3245 | real*8 dimension(2600) :: xtoat
|
|---|
| 3246 | real*8 dimension(2600) :: ytoat
|
|---|
| 3247 | real*8 dimension(2600) :: ztoat
|
|---|
| 3248 | real*8 dimension(2600) :: toat
|
|---|
| 3249 | real*8 dimension(2600) :: sntoat
|
|---|
| 3250 | real*8 dimension(2600) :: cstoat
|
|---|
| 3251 | real*8 dimension(2600) :: blat
|
|---|
| 3252 | real*8 dimension(2602) :: xat
|
|---|
| 3253 | real*8 dimension(2602) :: yat
|
|---|
| 3254 | real*8 dimension(2602) :: zat
|
|---|
| 3255 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 3256 | integer*4 dimension(100) :: ind_alf
|
|---|
| 3257 | logical dimension(18) :: do_s
|
|---|
| 3258 | logical dimension(18) :: ac_s
|
|---|
| 3259 | character dimension(500,4) :: nmrt
|
|---|
| 3260 | character dimension(1000,3) :: nmvrrt
|
|---|
| 3261 | integer*4 :: nvr
|
|---|
| 3262 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 3263 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 3264 | real*8 dimension(100) :: surfres
|
|---|
| 3265 | integer*4 :: ntyhb
|
|---|
| 3266 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 3267 | integer*4 dimension(100) :: nutyhb
|
|---|
| 3268 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 3269 | character dimension(4,2600) :: nmat
|
|---|
| 3270 | integer*4 :: lunlib
|
|---|
| 3271 | integer*4 :: lunseq
|
|---|
| 3272 | integer*4 :: lunchg
|
|---|
| 3273 | integer*4 :: lunvar
|
|---|
| 3274 | integer*4 :: lunrst
|
|---|
| 3275 | logical dimension(800) :: isrfvr
|
|---|
| 3276 | real*8 dimension(500) :: pbrt
|
|---|
| 3277 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 3278 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 3279 | integer*4 dimension(2600) :: ityat
|
|---|
| 3280 | integer*4 dimension(2600) :: iowat
|
|---|
| 3281 | integer*4 dimension(2600) :: iyowat
|
|---|
| 3282 | integer*4 dimension(2600) :: nbdat
|
|---|
| 3283 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 3284 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 3285 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 3286 | real*8 :: ehm
|
|---|
| 3287 | real*8 dimension(18) :: atpl
|
|---|
| 3288 | real*8 dimension(18) :: efel
|
|---|
| 3289 | real*8 dimension(18) :: emin
|
|---|
| 3290 | real*8 dimension(18) :: rmin
|
|---|
| 3291 | real*8 dimension(4,6) :: chb_s
|
|---|
| 3292 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 3293 | real*8 dimension(19) :: e0to_s
|
|---|
| 3294 | real*8 dimension(19) :: sgto_s
|
|---|
| 3295 | real*8 dimension(19) :: rnto_s
|
|---|
| 3296 | real*8 :: eps_s
|
|---|
| 3297 | real*8 dimension(2000,3) :: spoint
|
|---|
| 3298 | logical dimension(18) :: do_f
|
|---|
| 3299 | logical dimension(18) :: ac_f
|
|---|
| 3300 | character*80 :: reslib
|
|---|
| 3301 | character*80 :: seqfil
|
|---|
| 3302 | character*80 :: chgfil
|
|---|
| 3303 | character*80 :: varfil
|
|---|
| 3304 | character*80 :: rstfil
|
|---|
| 3305 | integer*4 :: ntlml
|
|---|
| 3306 | integer*4 dimension(10) :: irsml1
|
|---|
| 3307 | integer*4 dimension(10) :: irsml2
|
|---|
| 3308 | integer*4 dimension(10) :: ivrml1
|
|---|
| 3309 | integer*4 dimension(10) :: nvrml
|
|---|
| 3310 | integer*4 dimension(10) :: imsml1
|
|---|
| 3311 | integer*4 dimension(10) :: nmsml
|
|---|
| 3312 | integer*4 dimension(10) :: iadml1
|
|---|
| 3313 | integer*4 dimension(10) :: nadml
|
|---|
| 3314 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 3315 | integer*4 dimension(2600) :: ixatp
|
|---|
| 3316 | integer*4 :: ireg
|
|---|
| 3317 | real*8 dimension(100) :: blath
|
|---|
| 3318 | real*8 dimension(100) :: baath
|
|---|
| 3319 | real*8 dimension(100) :: toath
|
|---|
| 3320 | real*8 dimension(100) :: cgath
|
|---|
| 3321 | integer*4 dimension(100,100) :: iref
|
|---|
| 3322 | integer*4 :: nci
|
|---|
| 3323 | logical :: flex
|
|---|
| 3324 | logical :: tesgrd
|
|---|
| 3325 | logical :: sh2
|
|---|
| 3326 | logical :: epsd
|
|---|
| 3327 | integer*4 :: ientyp
|
|---|
| 3328 | real*8 :: rgyh
|
|---|
| 3329 | real*8 :: rgyp
|
|---|
| 3330 | integer*4 :: idloa
|
|---|
| 3331 | integer*4 :: idloz
|
|---|
| 3332 | integer*4 :: idupa
|
|---|
| 3333 | integer*4 :: idupz
|
|---|
| 3334 | integer :: myrank
|
|---|
| 3335 | integer :: no
|
|---|
| 3336 | integer :: my_mpi_comm
|
|---|
| 3337 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 3338 | character dimension(100,4) :: nmath
|
|---|
| 3339 | character dimension(100,3) :: nmvrh
|
|---|
| 3340 | integer*4 dimension(100) :: ityath
|
|---|
| 3341 | integer*4 dimension(100) :: iowath
|
|---|
| 3342 | integer*4 dimension(100) :: iyowath
|
|---|
| 3343 | integer*4 dimension(100) :: nbdath
|
|---|
| 3344 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 3345 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 3346 | integer*4 dimension(100) :: ityvrh
|
|---|
| 3347 | integer*4 dimension(100) :: iclvrh
|
|---|
| 3348 | integer*4 dimension(100) :: iatvrh
|
|---|
| 3349 | character dimension(100,4) :: seq
|
|---|
| 3350 | real*8 dimension(2600) :: rvdw
|
|---|
| 3351 | real*8 dimension(2600) :: sigma
|
|---|
| 3352 | real*8 dimension(2600,3) :: gradan
|
|---|
| 3353 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 3354 | integer*4 :: npnt
|
|---|
| 3355 | character dimension(10,80) :: nmml
|
|---|
| 3356 | real*8 dimension(18,18) :: cij
|
|---|
| 3357 | real*8 dimension(18,18) :: aij
|
|---|
| 3358 | real*8 dimension(18,18) :: a14
|
|---|
| 3359 | real*8 dimension(18,18) :: chb
|
|---|
| 3360 | real*8 dimension(18,18) :: ahb
|
|---|
| 3361 | real*8 dimension(19) :: e0to
|
|---|
| 3362 | real*8 dimension(19) :: sgto
|
|---|
| 3363 | real*8 dimension(19) :: rnto
|
|---|
| 3364 | real*8 dimension(19) :: esnto
|
|---|
| 3365 | real*8 :: conv
|
|---|
| 3366 | real*8 :: plt
|
|---|
| 3367 | real*8 :: slp
|
|---|
| 3368 | real*8 :: cohb
|
|---|
| 3369 | integer*4 dimension(100) :: iatrs1
|
|---|
| 3370 | integer*4 dimension(100) :: iatrs2
|
|---|
| 3371 | integer*4 dimension(100) :: ixatrs
|
|---|
| 3372 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 3373 | integer*4 dimension(100) :: nvrrs
|
|---|
| 3374 | integer*4 :: ntlrt
|
|---|
| 3375 | integer*4 :: ntlsu
|
|---|
| 3376 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 3377 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 3378 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 3379 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 3380 | integer*4 dimension(800) :: nrtsu
|
|---|
| 3381 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 3382 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 3383 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 3384 | real*8 dimension(3,10) :: rfpt
|
|---|
| 3385 | real*8 dimension(6,10) :: gbpr
|
|---|
| 3386 | real*8 dimension(3,10) :: xrfax
|
|---|
| 3387 | real*8 dimension(3,10) :: yrfax
|
|---|
| 3388 | real*8 dimension(3,10) :: zrfax
|
|---|
| 3389 | logical dimension(800) :: fxvr
|
|---|
| 3390 | real*8 :: eyel
|
|---|
| 3391 | real*8 :: eyvw
|
|---|
| 3392 | real*8 :: eyhb
|
|---|
| 3393 | real*8 :: eyvr
|
|---|
| 3394 | real*8 :: eysm
|
|---|
| 3395 | real*8 :: eysl
|
|---|
| 3396 | real*8 :: eyrg
|
|---|
| 3397 | real*8 :: eyslh
|
|---|
| 3398 | real*8 :: eyslp
|
|---|
| 3399 | real*8 :: eyab
|
|---|
| 3400 | real*8 :: eysmi
|
|---|
| 3401 | real*8 :: eyhbi
|
|---|
| 3402 | real*8 :: eyeli
|
|---|
| 3403 | real*8 :: eyvwi
|
|---|
| 3404 | real*8 dimension(800) :: gdeyvr
|
|---|
| 3405 | real*8 dimension(800) :: gdeyrg
|
|---|
| 3406 | real*8 dimension(800) :: gdeysl
|
|---|
| 3407 | real*8 dimension(60) :: gdeygb
|
|---|
| 3408 | real*8 :: wtey
|
|---|
| 3409 | real*8 :: wtrg
|
|---|
| 3410 | integer*4 dimension(800) :: iatvr
|
|---|
| 3411 | integer*4 dimension(800) :: ityvr
|
|---|
| 3412 | integer*4 dimension(800) :: iclvr
|
|---|
| 3413 | integer*4 dimension(800) :: iorvr
|
|---|
| 3414 | integer*4 dimension(800) :: imsvr1
|
|---|
| 3415 | integer*4 dimension(800) :: imsvr2
|
|---|
| 3416 | integer*4 dimension(2400) :: latms1
|
|---|
| 3417 | integer*4 dimension(2400) :: latms2
|
|---|
| 3418 | integer*4 dimension(800) :: iadvr1
|
|---|
| 3419 | integer*4 dimension(800) :: iadvr2
|
|---|
| 3420 | integer*4 dimension(800) :: ladvr
|
|---|
| 3421 | integer*4 dimension(800) :: idvr
|
|---|
| 3422 | integer :: enysolct
|
|---|
| 3423 | character dimension(3,800) :: nmvr
|
|---|
| 3424 | real*8 :: boxsize
|
|---|
| 3425 | integer :: seed
|
|---|
| 3426 | character*100 :: zimm
|
|---|
| 3427 | integer*4 :: itysol
|
|---|
| 3428 | logical :: isolscl
|
|---|
| 3429 | real*8 dimension(100) :: rsstrg
|
|---|
| 3430 | character dimension(35,4) :: rsnmcd
|
|---|
| 3431 | character dimension(35) :: onltcd
|
|---|
| 3432 | logical :: rndord
|
|---|
| 3433 | integer :: upchswitch
|
|---|
| 3434 | double precision :: bgsprob
|
|---|
| 3435 | integer*4 dimension(10) :: nvwml
|
|---|
| 3436 | integer*4 dimension(10) :: ivwml1
|
|---|
| 3437 | integer*4 dimension(10) :: n14ml
|
|---|
| 3438 | integer*4 dimension(10) :: i14ml1
|
|---|
| 3439 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 3440 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 3441 | integer*4 dimension(2600) :: i14at1
|
|---|
| 3442 | integer*4 dimension(2600) :: i14at2
|
|---|
| 3443 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 3444 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 3445 | integer*4 dimension(10400) :: l14at
|
|---|
| 3446 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 3447 | integer*4 dimension(10400) :: ixat14
|
|---|
| 3448 | real*8 dimension(800) :: olvlvr
|
|---|
| 3449 | real*8 dimension(800) :: vlvr
|
|---|
| 3450 | real*8 dimension(800) :: axvr
|
|---|
| 3451 | real*8 :: beta
|
|---|
| 3452 | real*8 dimension(18,18) :: c_f
|
|---|
| 3453 | real*8 dimension(18,18) :: a_f
|
|---|
| 3454 | real*8 dimension(4,6) :: chb_f
|
|---|
| 3455 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 3456 | real*8 dimension(19) :: e0to_f
|
|---|
| 3457 | real*8 dimension(19) :: sgto_f
|
|---|
| 3458 | real*8 dimension(19) :: rnto_f
|
|---|
| 3459 | real*8 :: plt_f
|
|---|
| 3460 | real*8 :: slp_f
|
|---|
| 3461 | real*8 :: cohb_f
|
|---|
| 3462 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 3463 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 3464 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 3465 | common /sche_l/ do_s,ac_s
|
|---|
| 3466 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 3467 | common /mol_par/ nvr
|
|---|
| 3468 | common /sol/ coef_sl,rad_vdw
|
|---|
| 3469 | common /ressurf/ surfres
|
|---|
| 3470 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 3471 | common /atm_c/ nmat
|
|---|
| 3472 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 3473 | common /refstr/ isrfvr
|
|---|
| 3474 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 3475 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 3476 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 3477 | common /tes/ spoint
|
|---|
| 3478 | common /flex_l/ do_f,ac_f
|
|---|
| 3479 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 3480 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 3481 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 3482 | common /jref/ iref,nci
|
|---|
| 3483 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 3484 | common /rgy/ rgyh,rgyp
|
|---|
| 3485 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 3486 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 3487 | common /help_c/ nmath,nmvrh
|
|---|
| 3488 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 3489 | common /res_c/ seq
|
|---|
| 3490 | common /solvent/ rvdw,sigma
|
|---|
| 3491 | common /deriv/ gradan
|
|---|
| 3492 | common /epar_i/ ihbty
|
|---|
| 3493 | common /pnt/ npnt
|
|---|
| 3494 | common /mol_c/ nmml
|
|---|
| 3495 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 3496 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 3497 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 3498 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 3499 | common /var_l/ fxvr
|
|---|
| 3500 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 3501 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 3502 | common /counter/ enysolct
|
|---|
| 3503 | common /var_c/ nmvr
|
|---|
| 3504 | common /bounds/ boxsize
|
|---|
| 3505 | common /commonrandom/ seed
|
|---|
| 3506 | common /zimme/ zimm
|
|---|
| 3507 | common /isolty/ itysol,isolscl
|
|---|
| 3508 | common /abgncor/ rsstrg
|
|---|
| 3509 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 3510 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 3511 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 3512 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 3513 | common /bet/ beta
|
|---|
| 3514 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 3515 | end subroutine outpdb
|
|---|
| 3516 | function rmsdfun(nml,ir1,ir2,ixat,xrf,yrf,zrf,isl) ! in :smmp:rmsdfun.f
|
|---|
| 3517 | integer*4 :: nml
|
|---|
| 3518 | integer*4 :: ir1
|
|---|
| 3519 | integer*4 :: ir2
|
|---|
| 3520 | integer*4 dimension(2600) :: ixat
|
|---|
| 3521 | real*8 dimension(10000) :: xrf
|
|---|
| 3522 | real*8 dimension(10000) :: yrf
|
|---|
| 3523 | real*8 dimension(10000) :: zrf
|
|---|
| 3524 | integer*4 :: isl
|
|---|
| 3525 | real*8 :: vdvol
|
|---|
| 3526 | real*8 :: asa
|
|---|
| 3527 | real*8 :: asap
|
|---|
| 3528 | real*8 :: asah
|
|---|
| 3529 | real*8 dimension(2600) :: cgat
|
|---|
| 3530 | real*8 dimension(2600) :: xbaat
|
|---|
| 3531 | real*8 dimension(2600) :: ybaat
|
|---|
| 3532 | real*8 dimension(2600) :: zbaat
|
|---|
| 3533 | real*8 dimension(2600) :: baat
|
|---|
| 3534 | real*8 dimension(2600) :: snbaat
|
|---|
| 3535 | real*8 dimension(2600) :: csbaat
|
|---|
| 3536 | real*8 dimension(2600) :: xtoat
|
|---|
| 3537 | real*8 dimension(2600) :: ytoat
|
|---|
| 3538 | real*8 dimension(2600) :: ztoat
|
|---|
| 3539 | real*8 dimension(2600) :: toat
|
|---|
| 3540 | real*8 dimension(2600) :: sntoat
|
|---|
| 3541 | real*8 dimension(2600) :: cstoat
|
|---|
| 3542 | real*8 dimension(2600) :: blat
|
|---|
| 3543 | real*8 dimension(2602) :: xat
|
|---|
| 3544 | real*8 dimension(2602) :: yat
|
|---|
| 3545 | real*8 dimension(2602) :: zat
|
|---|
| 3546 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 3547 | integer*4 dimension(100) :: ind_alf
|
|---|
| 3548 | logical dimension(18) :: do_s
|
|---|
| 3549 | logical dimension(18) :: ac_s
|
|---|
| 3550 | character dimension(500,4) :: nmrt
|
|---|
| 3551 | character dimension(1000,3) :: nmvrrt
|
|---|
| 3552 | integer*4 :: nvr
|
|---|
| 3553 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 3554 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 3555 | real*8 dimension(100) :: surfres
|
|---|
| 3556 | integer*4 :: ntyhb
|
|---|
| 3557 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 3558 | integer*4 dimension(100) :: nutyhb
|
|---|
| 3559 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 3560 | character dimension(4,2600) :: nmat
|
|---|
| 3561 | integer*4 :: lunlib
|
|---|
| 3562 | integer*4 :: lunseq
|
|---|
| 3563 | integer*4 :: lunchg
|
|---|
| 3564 | integer*4 :: lunvar
|
|---|
| 3565 | integer*4 :: lunrst
|
|---|
| 3566 | logical dimension(800) :: isrfvr
|
|---|
| 3567 | real*8 dimension(500) :: pbrt
|
|---|
| 3568 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 3569 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 3570 | integer*4 dimension(2600) :: ityat
|
|---|
| 3571 | integer*4 dimension(2600) :: iowat
|
|---|
| 3572 | integer*4 dimension(2600) :: iyowat
|
|---|
| 3573 | integer*4 dimension(2600) :: nbdat
|
|---|
| 3574 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 3575 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 3576 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 3577 | real*8 :: ehm
|
|---|
| 3578 | real*8 dimension(18) :: atpl
|
|---|
| 3579 | real*8 dimension(18) :: efel
|
|---|
| 3580 | real*8 dimension(18) :: emin
|
|---|
| 3581 | real*8 dimension(18) :: rmin
|
|---|
| 3582 | real*8 dimension(4,6) :: chb_s
|
|---|
| 3583 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 3584 | real*8 dimension(19) :: e0to_s
|
|---|
| 3585 | real*8 dimension(19) :: sgto_s
|
|---|
| 3586 | real*8 dimension(19) :: rnto_s
|
|---|
| 3587 | real*8 :: eps_s
|
|---|
| 3588 | real*8 dimension(2000,3) :: spoint
|
|---|
| 3589 | logical dimension(18) :: do_f
|
|---|
| 3590 | logical dimension(18) :: ac_f
|
|---|
| 3591 | character*80 :: reslib
|
|---|
| 3592 | character*80 :: seqfil
|
|---|
| 3593 | character*80 :: chgfil
|
|---|
| 3594 | character*80 :: varfil
|
|---|
| 3595 | character*80 :: rstfil
|
|---|
| 3596 | integer*4 :: ntlml
|
|---|
| 3597 | integer*4 dimension(10) :: irsml1
|
|---|
| 3598 | integer*4 dimension(10) :: irsml2
|
|---|
| 3599 | integer*4 dimension(10) :: ivrml1
|
|---|
| 3600 | integer*4 dimension(10) :: nvrml
|
|---|
| 3601 | integer*4 dimension(10) :: imsml1
|
|---|
| 3602 | integer*4 dimension(10) :: nmsml
|
|---|
| 3603 | integer*4 dimension(10) :: iadml1
|
|---|
| 3604 | integer*4 dimension(10) :: nadml
|
|---|
| 3605 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 3606 | integer*4 dimension(2600) :: ixatp
|
|---|
| 3607 | integer*4 :: ireg
|
|---|
| 3608 | real*8 dimension(100) :: blath
|
|---|
| 3609 | real*8 dimension(100) :: baath
|
|---|
| 3610 | real*8 dimension(100) :: toath
|
|---|
| 3611 | real*8 dimension(100) :: cgath
|
|---|
| 3612 | integer*4 dimension(100,100) :: iref
|
|---|
| 3613 | integer*4 :: nci
|
|---|
| 3614 | logical :: flex
|
|---|
| 3615 | logical :: tesgrd
|
|---|
| 3616 | logical :: sh2
|
|---|
| 3617 | logical :: epsd
|
|---|
| 3618 | integer*4 :: ientyp
|
|---|
| 3619 | real*8 :: rgyh
|
|---|
| 3620 | real*8 :: rgyp
|
|---|
| 3621 | integer*4 :: idloa
|
|---|
| 3622 | integer*4 :: idloz
|
|---|
| 3623 | integer*4 :: idupa
|
|---|
| 3624 | integer*4 :: idupz
|
|---|
| 3625 | integer :: myrank
|
|---|
| 3626 | integer :: no
|
|---|
| 3627 | integer :: my_mpi_comm
|
|---|
| 3628 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 3629 | character dimension(100,4) :: nmath
|
|---|
| 3630 | character dimension(100,3) :: nmvrh
|
|---|
| 3631 | integer*4 dimension(100) :: ityath
|
|---|
| 3632 | integer*4 dimension(100) :: iowath
|
|---|
| 3633 | integer*4 dimension(100) :: iyowath
|
|---|
| 3634 | integer*4 dimension(100) :: nbdath
|
|---|
| 3635 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 3636 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 3637 | integer*4 dimension(100) :: ityvrh
|
|---|
| 3638 | integer*4 dimension(100) :: iclvrh
|
|---|
| 3639 | integer*4 dimension(100) :: iatvrh
|
|---|
| 3640 | character dimension(100,4) :: seq
|
|---|
| 3641 | integer*4 :: nchp
|
|---|
| 3642 | integer*4 dimension(100) :: nchrsp
|
|---|
| 3643 | integer*4 :: nrsp
|
|---|
| 3644 | integer*4 dimension(1000) :: irsatp
|
|---|
| 3645 | integer*4 dimension(1000) :: nrsatp
|
|---|
| 3646 | integer*4 :: natp
|
|---|
| 3647 | integer*4 dimension(10000) :: noatp
|
|---|
| 3648 | real*8 dimension(2600) :: rvdw
|
|---|
| 3649 | real*8 dimension(2600) :: sigma
|
|---|
| 3650 | real*8 dimension(2600,3) :: gradan
|
|---|
| 3651 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 3652 | character dimension(100) :: chnp
|
|---|
| 3653 | character dimension(1000,3) :: rsnmp
|
|---|
| 3654 | character dimension(1000,5) :: rsidp
|
|---|
| 3655 | character dimension(10000,4) :: atnmp
|
|---|
| 3656 | integer*4 :: npnt
|
|---|
| 3657 | character dimension(10,80) :: nmml
|
|---|
| 3658 | real*8 dimension(18,18) :: cij
|
|---|
| 3659 | real*8 dimension(18,18) :: aij
|
|---|
| 3660 | real*8 dimension(18,18) :: a14
|
|---|
| 3661 | real*8 dimension(18,18) :: chb
|
|---|
| 3662 | real*8 dimension(18,18) :: ahb
|
|---|
| 3663 | real*8 dimension(19) :: e0to
|
|---|
| 3664 | real*8 dimension(19) :: sgto
|
|---|
| 3665 | real*8 dimension(19) :: rnto
|
|---|
| 3666 | real*8 dimension(19) :: esnto
|
|---|
| 3667 | real*8 :: conv
|
|---|
| 3668 | real*8 :: plt
|
|---|
| 3669 | real*8 :: slp
|
|---|
| 3670 | real*8 :: cohb
|
|---|
| 3671 | real*8 dimension(10000) :: xatp
|
|---|
| 3672 | real*8 dimension(10000) :: yatp
|
|---|
| 3673 | real*8 dimension(10000) :: zatp
|
|---|
| 3674 | integer*4 dimension(100) :: iatrs1
|
|---|
| 3675 | integer*4 dimension(100) :: iatrs2
|
|---|
| 3676 | integer*4 dimension(100) :: ixatrs
|
|---|
| 3677 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 3678 | integer*4 dimension(100) :: nvrrs
|
|---|
| 3679 | integer*4 :: ntlrt
|
|---|
| 3680 | integer*4 :: ntlsu
|
|---|
| 3681 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 3682 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 3683 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 3684 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 3685 | integer*4 dimension(800) :: nrtsu
|
|---|
| 3686 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 3687 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 3688 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 3689 | real*8 dimension(3,10) :: rfpt
|
|---|
| 3690 | real*8 dimension(6,10) :: gbpr
|
|---|
| 3691 | real*8 dimension(3,10) :: xrfax
|
|---|
| 3692 | real*8 dimension(3,10) :: yrfax
|
|---|
| 3693 | real*8 dimension(3,10) :: zrfax
|
|---|
| 3694 | logical dimension(800) :: fxvr
|
|---|
| 3695 | real*8 :: eyel
|
|---|
| 3696 | real*8 :: eyvw
|
|---|
| 3697 | real*8 :: eyhb
|
|---|
| 3698 | real*8 :: eyvr
|
|---|
| 3699 | real*8 :: eysm
|
|---|
| 3700 | real*8 :: eysl
|
|---|
| 3701 | real*8 :: eyrg
|
|---|
| 3702 | real*8 :: eyslh
|
|---|
| 3703 | real*8 :: eyslp
|
|---|
| 3704 | real*8 :: eyab
|
|---|
| 3705 | real*8 :: eysmi
|
|---|
| 3706 | real*8 :: eyhbi
|
|---|
| 3707 | real*8 :: eyeli
|
|---|
| 3708 | real*8 :: eyvwi
|
|---|
| 3709 | real*8 dimension(800) :: gdeyvr
|
|---|
| 3710 | real*8 dimension(800) :: gdeyrg
|
|---|
| 3711 | real*8 dimension(800) :: gdeysl
|
|---|
| 3712 | real*8 dimension(60) :: gdeygb
|
|---|
| 3713 | real*8 :: wtey
|
|---|
| 3714 | real*8 :: wtrg
|
|---|
| 3715 | integer*4 dimension(800) :: iatvr
|
|---|
| 3716 | integer*4 dimension(800) :: ityvr
|
|---|
| 3717 | integer*4 dimension(800) :: iclvr
|
|---|
| 3718 | integer*4 dimension(800) :: iorvr
|
|---|
| 3719 | integer*4 dimension(800) :: imsvr1
|
|---|
| 3720 | integer*4 dimension(800) :: imsvr2
|
|---|
| 3721 | integer*4 dimension(2400) :: latms1
|
|---|
| 3722 | integer*4 dimension(2400) :: latms2
|
|---|
| 3723 | integer*4 dimension(800) :: iadvr1
|
|---|
| 3724 | integer*4 dimension(800) :: iadvr2
|
|---|
| 3725 | integer*4 dimension(800) :: ladvr
|
|---|
| 3726 | integer*4 dimension(800) :: idvr
|
|---|
| 3727 | integer :: enysolct
|
|---|
| 3728 | character dimension(3,800) :: nmvr
|
|---|
| 3729 | real*8 :: boxsize
|
|---|
| 3730 | integer :: seed
|
|---|
| 3731 | character*100 :: zimm
|
|---|
| 3732 | integer*4 :: itysol
|
|---|
| 3733 | logical :: isolscl
|
|---|
| 3734 | real*8 dimension(100) :: rsstrg
|
|---|
| 3735 | character dimension(35,4) :: rsnmcd
|
|---|
| 3736 | character dimension(35) :: onltcd
|
|---|
| 3737 | logical :: rndord
|
|---|
| 3738 | integer :: upchswitch
|
|---|
| 3739 | double precision :: bgsprob
|
|---|
| 3740 | integer*4 dimension(10) :: nvwml
|
|---|
| 3741 | integer*4 dimension(10) :: ivwml1
|
|---|
| 3742 | integer*4 dimension(10) :: n14ml
|
|---|
| 3743 | integer*4 dimension(10) :: i14ml1
|
|---|
| 3744 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 3745 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 3746 | integer*4 dimension(2600) :: i14at1
|
|---|
| 3747 | integer*4 dimension(2600) :: i14at2
|
|---|
| 3748 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 3749 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 3750 | integer*4 dimension(10400) :: l14at
|
|---|
| 3751 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 3752 | integer*4 dimension(10400) :: ixat14
|
|---|
| 3753 | real*8 dimension(800) :: olvlvr
|
|---|
| 3754 | real*8 dimension(800) :: vlvr
|
|---|
| 3755 | real*8 dimension(800) :: axvr
|
|---|
| 3756 | real*8 :: beta
|
|---|
| 3757 | real*8 dimension(18,18) :: c_f
|
|---|
| 3758 | real*8 dimension(18,18) :: a_f
|
|---|
| 3759 | real*8 dimension(4,6) :: chb_f
|
|---|
| 3760 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 3761 | real*8 dimension(19) :: e0to_f
|
|---|
| 3762 | real*8 dimension(19) :: sgto_f
|
|---|
| 3763 | real*8 dimension(19) :: rnto_f
|
|---|
| 3764 | real*8 :: plt_f
|
|---|
| 3765 | real*8 :: slp_f
|
|---|
| 3766 | real*8 :: cohb_f
|
|---|
| 3767 | real*8 :: rmsdfun
|
|---|
| 3768 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 3769 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 3770 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 3771 | common /sche_l/ do_s,ac_s
|
|---|
| 3772 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 3773 | common /mol_par/ nvr
|
|---|
| 3774 | common /sol/ coef_sl,rad_vdw
|
|---|
| 3775 | common /ressurf/ surfres
|
|---|
| 3776 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 3777 | common /atm_c/ nmat
|
|---|
| 3778 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 3779 | common /refstr/ isrfvr
|
|---|
| 3780 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 3781 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 3782 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 3783 | common /tes/ spoint
|
|---|
| 3784 | common /flex_l/ do_f,ac_f
|
|---|
| 3785 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 3786 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 3787 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 3788 | common /jref/ iref,nci
|
|---|
| 3789 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 3790 | common /rgy/ rgyh,rgyp
|
|---|
| 3791 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 3792 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 3793 | common /help_c/ nmath,nmvrh
|
|---|
| 3794 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 3795 | common /res_c/ seq
|
|---|
| 3796 | common /pdb_i/ nchp,nchrsp,nrsp,irsatp,nrsatp,natp,noatp
|
|---|
| 3797 | common /solvent/ rvdw,sigma
|
|---|
| 3798 | common /deriv/ gradan
|
|---|
| 3799 | common /epar_i/ ihbty
|
|---|
| 3800 | common /pdb_c/ chnp,rsnmp,rsidp,atnmp
|
|---|
| 3801 | common /pnt/ npnt
|
|---|
| 3802 | common /mol_c/ nmml
|
|---|
| 3803 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 3804 | common /pdb_r/ xatp,yatp,zatp
|
|---|
| 3805 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 3806 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 3807 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 3808 | common /var_l/ fxvr
|
|---|
| 3809 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 3810 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 3811 | common /counter/ enysolct
|
|---|
| 3812 | common /var_c/ nmvr
|
|---|
| 3813 | common /bounds/ boxsize
|
|---|
| 3814 | common /commonrandom/ seed
|
|---|
| 3815 | common /zimme/ zimm
|
|---|
| 3816 | common /isolty/ itysol,isolscl
|
|---|
| 3817 | common /abgncor/ rsstrg
|
|---|
| 3818 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 3819 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 3820 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 3821 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 3822 | common /bet/ beta
|
|---|
| 3823 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 3824 | end function rmsdfun
|
|---|
| 3825 | subroutine init_energy(libdir) ! in :smmp:init_energy.f
|
|---|
| 3826 | character*(*) :: libdir
|
|---|
| 3827 | real*8 :: vdvol
|
|---|
| 3828 | real*8 :: asa
|
|---|
| 3829 | real*8 :: asap
|
|---|
| 3830 | real*8 :: asah
|
|---|
| 3831 | real*8 dimension(2600) :: cgat
|
|---|
| 3832 | real*8 dimension(2600) :: xbaat
|
|---|
| 3833 | real*8 dimension(2600) :: ybaat
|
|---|
| 3834 | real*8 dimension(2600) :: zbaat
|
|---|
| 3835 | real*8 dimension(2600) :: baat
|
|---|
| 3836 | real*8 dimension(2600) :: snbaat
|
|---|
| 3837 | real*8 dimension(2600) :: csbaat
|
|---|
| 3838 | real*8 dimension(2600) :: xtoat
|
|---|
| 3839 | real*8 dimension(2600) :: ytoat
|
|---|
| 3840 | real*8 dimension(2600) :: ztoat
|
|---|
| 3841 | real*8 dimension(2600) :: toat
|
|---|
| 3842 | real*8 dimension(2600) :: sntoat
|
|---|
| 3843 | real*8 dimension(2600) :: cstoat
|
|---|
| 3844 | real*8 dimension(2600) :: blat
|
|---|
| 3845 | real*8 dimension(2602) :: xat
|
|---|
| 3846 | real*8 dimension(2602) :: yat
|
|---|
| 3847 | real*8 dimension(2602) :: zat
|
|---|
| 3848 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 3849 | integer*4 dimension(100) :: ind_alf
|
|---|
| 3850 | logical dimension(18) :: do_s
|
|---|
| 3851 | logical dimension(18) :: ac_s
|
|---|
| 3852 | character dimension(500,4) :: nmrt
|
|---|
| 3853 | character dimension(1000,3) :: nmvrrt
|
|---|
| 3854 | integer*4 :: nvr
|
|---|
| 3855 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 3856 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 3857 | real*8 dimension(100) :: surfres
|
|---|
| 3858 | integer*4 :: ntyhb
|
|---|
| 3859 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 3860 | integer*4 dimension(100) :: nutyhb
|
|---|
| 3861 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 3862 | character dimension(4,2600) :: nmat
|
|---|
| 3863 | integer*4 :: lunlib
|
|---|
| 3864 | integer*4 :: lunseq
|
|---|
| 3865 | integer*4 :: lunchg
|
|---|
| 3866 | integer*4 :: lunvar
|
|---|
| 3867 | integer*4 :: lunrst
|
|---|
| 3868 | logical dimension(800) :: isrfvr
|
|---|
| 3869 | real*8 dimension(500) :: pbrt
|
|---|
| 3870 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 3871 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 3872 | integer*4 dimension(2600) :: ityat
|
|---|
| 3873 | integer*4 dimension(2600) :: iowat
|
|---|
| 3874 | integer*4 dimension(2600) :: iyowat
|
|---|
| 3875 | integer*4 dimension(2600) :: nbdat
|
|---|
| 3876 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 3877 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 3878 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 3879 | real*8 :: ehm
|
|---|
| 3880 | real*8 dimension(18) :: atpl
|
|---|
| 3881 | real*8 dimension(18) :: efel
|
|---|
| 3882 | real*8 dimension(18) :: emin
|
|---|
| 3883 | real*8 dimension(18) :: rmin
|
|---|
| 3884 | real*8 dimension(4,6) :: chb_s
|
|---|
| 3885 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 3886 | real*8 dimension(19) :: e0to_s
|
|---|
| 3887 | real*8 dimension(19) :: sgto_s
|
|---|
| 3888 | real*8 dimension(19) :: rnto_s
|
|---|
| 3889 | real*8 :: eps_s
|
|---|
| 3890 | real*8 dimension(2000,3) :: spoint
|
|---|
| 3891 | logical dimension(18) :: do_f
|
|---|
| 3892 | logical dimension(18) :: ac_f
|
|---|
| 3893 | character*80 :: reslib
|
|---|
| 3894 | character*80 :: seqfil
|
|---|
| 3895 | character*80 :: chgfil
|
|---|
| 3896 | character*80 :: varfil
|
|---|
| 3897 | character*80 :: rstfil
|
|---|
| 3898 | integer*4 :: ntlml
|
|---|
| 3899 | integer*4 dimension(10) :: irsml1
|
|---|
| 3900 | integer*4 dimension(10) :: irsml2
|
|---|
| 3901 | integer*4 dimension(10) :: ivrml1
|
|---|
| 3902 | integer*4 dimension(10) :: nvrml
|
|---|
| 3903 | integer*4 dimension(10) :: imsml1
|
|---|
| 3904 | integer*4 dimension(10) :: nmsml
|
|---|
| 3905 | integer*4 dimension(10) :: iadml1
|
|---|
| 3906 | integer*4 dimension(10) :: nadml
|
|---|
| 3907 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 3908 | integer*4 dimension(2600) :: ixatp
|
|---|
| 3909 | integer*4 :: ireg
|
|---|
| 3910 | real*8 dimension(100) :: blath
|
|---|
| 3911 | real*8 dimension(100) :: baath
|
|---|
| 3912 | real*8 dimension(100) :: toath
|
|---|
| 3913 | real*8 dimension(100) :: cgath
|
|---|
| 3914 | integer*4 dimension(100,100) :: iref
|
|---|
| 3915 | integer*4 :: nci
|
|---|
| 3916 | logical :: flex
|
|---|
| 3917 | logical :: tesgrd
|
|---|
| 3918 | logical :: sh2
|
|---|
| 3919 | logical :: epsd
|
|---|
| 3920 | integer*4 :: ientyp
|
|---|
| 3921 | real*8 :: rgyh
|
|---|
| 3922 | real*8 :: rgyp
|
|---|
| 3923 | integer*4 :: idloa
|
|---|
| 3924 | integer*4 :: idloz
|
|---|
| 3925 | integer*4 :: idupa
|
|---|
| 3926 | integer*4 :: idupz
|
|---|
| 3927 | integer :: myrank
|
|---|
| 3928 | integer :: no
|
|---|
| 3929 | integer :: my_mpi_comm
|
|---|
| 3930 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 3931 | character dimension(100,4) :: nmath
|
|---|
| 3932 | character dimension(100,3) :: nmvrh
|
|---|
| 3933 | integer*4 dimension(100) :: ityath
|
|---|
| 3934 | integer*4 dimension(100) :: iowath
|
|---|
| 3935 | integer*4 dimension(100) :: iyowath
|
|---|
| 3936 | integer*4 dimension(100) :: nbdath
|
|---|
| 3937 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 3938 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 3939 | integer*4 dimension(100) :: ityvrh
|
|---|
| 3940 | integer*4 dimension(100) :: iclvrh
|
|---|
| 3941 | integer*4 dimension(100) :: iatvrh
|
|---|
| 3942 | character dimension(100,4) :: seq
|
|---|
| 3943 | real*8 dimension(2600) :: rvdw
|
|---|
| 3944 | real*8 dimension(2600) :: sigma
|
|---|
| 3945 | real*8 dimension(2600,3) :: gradan
|
|---|
| 3946 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 3947 | integer*4 :: npnt
|
|---|
| 3948 | character dimension(10,80) :: nmml
|
|---|
| 3949 | real*8 dimension(18,18) :: cij
|
|---|
| 3950 | real*8 dimension(18,18) :: aij
|
|---|
| 3951 | real*8 dimension(18,18) :: a14
|
|---|
| 3952 | real*8 dimension(18,18) :: chb
|
|---|
| 3953 | real*8 dimension(18,18) :: ahb
|
|---|
| 3954 | real*8 dimension(19) :: e0to
|
|---|
| 3955 | real*8 dimension(19) :: sgto
|
|---|
| 3956 | real*8 dimension(19) :: rnto
|
|---|
| 3957 | real*8 dimension(19) :: esnto
|
|---|
| 3958 | real*8 :: conv
|
|---|
| 3959 | real*8 :: plt
|
|---|
| 3960 | real*8 :: slp
|
|---|
| 3961 | real*8 :: cohb
|
|---|
| 3962 | integer*4 dimension(100) :: iatrs1
|
|---|
| 3963 | integer*4 dimension(100) :: iatrs2
|
|---|
| 3964 | integer*4 dimension(100) :: ixatrs
|
|---|
| 3965 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 3966 | integer*4 dimension(100) :: nvrrs
|
|---|
| 3967 | integer*4 :: ntlrt
|
|---|
| 3968 | integer*4 :: ntlsu
|
|---|
| 3969 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 3970 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 3971 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 3972 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 3973 | integer*4 dimension(800) :: nrtsu
|
|---|
| 3974 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 3975 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 3976 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 3977 | real*8 dimension(3,10) :: rfpt
|
|---|
| 3978 | real*8 dimension(6,10) :: gbpr
|
|---|
| 3979 | real*8 dimension(3,10) :: xrfax
|
|---|
| 3980 | real*8 dimension(3,10) :: yrfax
|
|---|
| 3981 | real*8 dimension(3,10) :: zrfax
|
|---|
| 3982 | logical dimension(800) :: fxvr
|
|---|
| 3983 | real*8 :: eyel
|
|---|
| 3984 | real*8 :: eyvw
|
|---|
| 3985 | real*8 :: eyhb
|
|---|
| 3986 | real*8 :: eyvr
|
|---|
| 3987 | real*8 :: eysm
|
|---|
| 3988 | real*8 :: eysl
|
|---|
| 3989 | real*8 :: eyrg
|
|---|
| 3990 | real*8 :: eyslh
|
|---|
| 3991 | real*8 :: eyslp
|
|---|
| 3992 | real*8 :: eyab
|
|---|
| 3993 | real*8 :: eysmi
|
|---|
| 3994 | real*8 :: eyhbi
|
|---|
| 3995 | real*8 :: eyeli
|
|---|
| 3996 | real*8 :: eyvwi
|
|---|
| 3997 | real*8 dimension(800) :: gdeyvr
|
|---|
| 3998 | real*8 dimension(800) :: gdeyrg
|
|---|
| 3999 | real*8 dimension(800) :: gdeysl
|
|---|
| 4000 | real*8 dimension(60) :: gdeygb
|
|---|
| 4001 | real*8 :: wtey
|
|---|
| 4002 | real*8 :: wtrg
|
|---|
| 4003 | integer*4 dimension(800) :: iatvr
|
|---|
| 4004 | integer*4 dimension(800) :: ityvr
|
|---|
| 4005 | integer*4 dimension(800) :: iclvr
|
|---|
| 4006 | integer*4 dimension(800) :: iorvr
|
|---|
| 4007 | integer*4 dimension(800) :: imsvr1
|
|---|
| 4008 | integer*4 dimension(800) :: imsvr2
|
|---|
| 4009 | integer*4 dimension(2400) :: latms1
|
|---|
| 4010 | integer*4 dimension(2400) :: latms2
|
|---|
| 4011 | integer*4 dimension(800) :: iadvr1
|
|---|
| 4012 | integer*4 dimension(800) :: iadvr2
|
|---|
| 4013 | integer*4 dimension(800) :: ladvr
|
|---|
| 4014 | integer*4 dimension(800) :: idvr
|
|---|
| 4015 | integer :: enysolct
|
|---|
| 4016 | character dimension(3,800) :: nmvr
|
|---|
| 4017 | real*8 :: boxsize
|
|---|
| 4018 | integer :: seed
|
|---|
| 4019 | character*100 :: zimm
|
|---|
| 4020 | integer*4 :: itysol
|
|---|
| 4021 | logical :: isolscl
|
|---|
| 4022 | real*8 dimension(100) :: rsstrg
|
|---|
| 4023 | character dimension(35,4) :: rsnmcd
|
|---|
| 4024 | character dimension(35) :: onltcd
|
|---|
| 4025 | logical :: rndord
|
|---|
| 4026 | integer :: upchswitch
|
|---|
| 4027 | double precision :: bgsprob
|
|---|
| 4028 | integer*4 dimension(10) :: nvwml
|
|---|
| 4029 | integer*4 dimension(10) :: ivwml1
|
|---|
| 4030 | integer*4 dimension(10) :: n14ml
|
|---|
| 4031 | integer*4 dimension(10) :: i14ml1
|
|---|
| 4032 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 4033 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 4034 | integer*4 dimension(2600) :: i14at1
|
|---|
| 4035 | integer*4 dimension(2600) :: i14at2
|
|---|
| 4036 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 4037 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 4038 | integer*4 dimension(10400) :: l14at
|
|---|
| 4039 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 4040 | integer*4 dimension(10400) :: ixat14
|
|---|
| 4041 | real*8 dimension(800) :: olvlvr
|
|---|
| 4042 | real*8 dimension(800) :: vlvr
|
|---|
| 4043 | real*8 dimension(800) :: axvr
|
|---|
| 4044 | real*8 :: beta
|
|---|
| 4045 | real*8 dimension(18,18) :: c_f
|
|---|
| 4046 | real*8 dimension(18,18) :: a_f
|
|---|
| 4047 | real*8 dimension(4,6) :: chb_f
|
|---|
| 4048 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 4049 | real*8 dimension(19) :: e0to_f
|
|---|
| 4050 | real*8 dimension(19) :: sgto_f
|
|---|
| 4051 | real*8 dimension(19) :: rnto_f
|
|---|
| 4052 | real*8 :: plt_f
|
|---|
| 4053 | real*8 :: slp_f
|
|---|
| 4054 | real*8 :: cohb_f
|
|---|
| 4055 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 4056 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 4057 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 4058 | common /sche_l/ do_s,ac_s
|
|---|
| 4059 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 4060 | common /mol_par/ nvr
|
|---|
| 4061 | common /sol/ coef_sl,rad_vdw
|
|---|
| 4062 | common /ressurf/ surfres
|
|---|
| 4063 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 4064 | common /atm_c/ nmat
|
|---|
| 4065 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 4066 | common /refstr/ isrfvr
|
|---|
| 4067 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 4068 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 4069 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 4070 | common /tes/ spoint
|
|---|
| 4071 | common /flex_l/ do_f,ac_f
|
|---|
| 4072 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 4073 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 4074 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 4075 | common /jref/ iref,nci
|
|---|
| 4076 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 4077 | common /rgy/ rgyh,rgyp
|
|---|
| 4078 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 4079 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 4080 | common /help_c/ nmath,nmvrh
|
|---|
| 4081 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 4082 | common /res_c/ seq
|
|---|
| 4083 | common /solvent/ rvdw,sigma
|
|---|
| 4084 | common /deriv/ gradan
|
|---|
| 4085 | common /epar_i/ ihbty
|
|---|
| 4086 | common /pnt/ npnt
|
|---|
| 4087 | common /mol_c/ nmml
|
|---|
| 4088 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 4089 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 4090 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 4091 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 4092 | common /var_l/ fxvr
|
|---|
| 4093 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 4094 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 4095 | common /counter/ enysolct
|
|---|
| 4096 | common /var_c/ nmvr
|
|---|
| 4097 | common /bounds/ boxsize
|
|---|
| 4098 | common /commonrandom/ seed
|
|---|
| 4099 | common /zimme/ zimm
|
|---|
| 4100 | common /isolty/ itysol,isolscl
|
|---|
| 4101 | common /abgncor/ rsstrg
|
|---|
| 4102 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 4103 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 4104 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 4105 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 4106 | common /bet/ beta
|
|---|
| 4107 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 4108 | end subroutine init_energy
|
|---|
| 4109 | block data ! in :smmp:init_energy.f
|
|---|
| 4110 | real*8 :: vdvol
|
|---|
| 4111 | real*8 :: asa
|
|---|
| 4112 | real*8 :: asap
|
|---|
| 4113 | real*8 :: asah
|
|---|
| 4114 | real*8 dimension(2600) :: cgat
|
|---|
| 4115 | real*8 dimension(2600) :: xbaat
|
|---|
| 4116 | real*8 dimension(2600) :: ybaat
|
|---|
| 4117 | real*8 dimension(2600) :: zbaat
|
|---|
| 4118 | real*8 dimension(2600) :: baat
|
|---|
| 4119 | real*8 dimension(2600) :: snbaat
|
|---|
| 4120 | real*8 dimension(2600) :: csbaat
|
|---|
| 4121 | real*8 dimension(2600) :: xtoat
|
|---|
| 4122 | real*8 dimension(2600) :: ytoat
|
|---|
| 4123 | real*8 dimension(2600) :: ztoat
|
|---|
| 4124 | real*8 dimension(2600) :: toat
|
|---|
| 4125 | real*8 dimension(2600) :: sntoat
|
|---|
| 4126 | real*8 dimension(2600) :: cstoat
|
|---|
| 4127 | real*8 dimension(2600) :: blat
|
|---|
| 4128 | real*8 dimension(2602) :: xat
|
|---|
| 4129 | real*8 dimension(2602) :: yat
|
|---|
| 4130 | real*8 dimension(2602) :: zat
|
|---|
| 4131 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 4132 | integer*4 dimension(100) :: ind_alf
|
|---|
| 4133 | logical optional,dimension(18) :: do_s=.false.
|
|---|
| 4134 | logical optional,dimension(18) :: ac_s=.false.
|
|---|
| 4135 | character dimension(500,4) :: nmrt
|
|---|
| 4136 | character dimension(1000,3) :: nmvrrt
|
|---|
| 4137 | integer*4 :: nvr
|
|---|
| 4138 | real*8 optional,dimension(9,18) :: coef_sl=54*0.0
|
|---|
| 4139 | real*8 optional,dimension(9,18) :: rad_vdw=54*0.
|
|---|
| 4140 | real*8 dimension(100) :: surfres
|
|---|
| 4141 | integer*4 :: ntyhb
|
|---|
| 4142 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 4143 | integer*4 dimension(100) :: nutyhb
|
|---|
| 4144 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 4145 | character dimension(4,2600) :: nmat
|
|---|
| 4146 | integer*4 :: lunlib
|
|---|
| 4147 | integer*4 :: lunseq
|
|---|
| 4148 | integer*4 :: lunchg
|
|---|
| 4149 | integer*4 :: lunvar
|
|---|
| 4150 | integer*4 :: lunrst
|
|---|
| 4151 | logical dimension(800) :: isrfvr
|
|---|
| 4152 | real*8 dimension(500) :: pbrt
|
|---|
| 4153 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 4154 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 4155 | integer*4 dimension(2600) :: ityat
|
|---|
| 4156 | integer*4 dimension(2600) :: iowat
|
|---|
| 4157 | integer*4 dimension(2600) :: iyowat
|
|---|
| 4158 | integer*4 dimension(2600) :: nbdat
|
|---|
| 4159 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 4160 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 4161 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 4162 | real*8 optional :: ehm=362.55d0
|
|---|
| 4163 | real*8 optional,dimension(18) :: atpl=42.
|
|---|
| 4164 | real*8 optional,dimension(18) :: efel=85.
|
|---|
| 4165 | real*8 optional,dimension(18) :: emin=37.
|
|---|
| 4166 | real*8 optional,dimension(18) :: rmin=292.
|
|---|
| 4167 | real*8 optional,dimension(4,6) :: chb_s=2624.
|
|---|
| 4168 | real*8 optional,dimension(4,6) :: ahb_s=5890.
|
|---|
| 4169 | real*8 optional,dimension(19) :: e0to_s=20.
|
|---|
| 4170 | real*8 optional,dimension(19) :: sgto_s=-1.
|
|---|
| 4171 | real*8 optional,dimension(19) :: rnto_s=2.
|
|---|
| 4172 | real*8 optional :: eps_s=2.d0
|
|---|
| 4173 | real*8 dimension(2000,3) :: spoint
|
|---|
| 4174 | logical optional,dimension(18) :: do_f=.false.
|
|---|
| 4175 | logical optional,dimension(18) :: ac_f=.false.
|
|---|
| 4176 | character*80 :: reslib
|
|---|
| 4177 | character*80 :: seqfil
|
|---|
| 4178 | character*80 :: chgfil
|
|---|
| 4179 | character*80 :: varfil
|
|---|
| 4180 | character*80 :: rstfil
|
|---|
| 4181 | integer*4 :: ntlml
|
|---|
| 4182 | integer*4 dimension(10) :: irsml1
|
|---|
| 4183 | integer*4 dimension(10) :: irsml2
|
|---|
| 4184 | integer*4 dimension(10) :: ivrml1
|
|---|
| 4185 | integer*4 dimension(10) :: nvrml
|
|---|
| 4186 | integer*4 dimension(10) :: imsml1
|
|---|
| 4187 | integer*4 dimension(10) :: nmsml
|
|---|
| 4188 | integer*4 dimension(10) :: iadml1
|
|---|
| 4189 | integer*4 dimension(10) :: nadml
|
|---|
| 4190 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 4191 | integer*4 dimension(2600) :: ixatp
|
|---|
| 4192 | integer*4 :: ireg
|
|---|
| 4193 | real*8 dimension(100) :: blath
|
|---|
| 4194 | real*8 dimension(100) :: baath
|
|---|
| 4195 | real*8 dimension(100) :: toath
|
|---|
| 4196 | real*8 dimension(100) :: cgath
|
|---|
| 4197 | integer*4 dimension(100,100) :: iref
|
|---|
| 4198 | integer*4 :: nci
|
|---|
| 4199 | logical :: flex
|
|---|
| 4200 | logical :: tesgrd
|
|---|
| 4201 | logical :: sh2
|
|---|
| 4202 | logical :: epsd
|
|---|
| 4203 | integer*4 :: ientyp
|
|---|
| 4204 | real*8 :: rgyh
|
|---|
| 4205 | real*8 :: rgyp
|
|---|
| 4206 | integer*4 :: idloa
|
|---|
| 4207 | integer*4 :: idloz
|
|---|
| 4208 | integer*4 :: idupa
|
|---|
| 4209 | integer*4 :: idupz
|
|---|
| 4210 | integer :: myrank
|
|---|
| 4211 | integer :: no
|
|---|
| 4212 | integer :: my_mpi_comm
|
|---|
| 4213 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 4214 | character dimension(100,4) :: nmath
|
|---|
| 4215 | character dimension(100,3) :: nmvrh
|
|---|
| 4216 | integer*4 dimension(100) :: ityath
|
|---|
| 4217 | integer*4 dimension(100) :: iowath
|
|---|
| 4218 | integer*4 dimension(100) :: iyowath
|
|---|
| 4219 | integer*4 dimension(100) :: nbdath
|
|---|
| 4220 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 4221 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 4222 | integer*4 dimension(100) :: ityvrh
|
|---|
| 4223 | integer*4 dimension(100) :: iclvrh
|
|---|
| 4224 | integer*4 dimension(100) :: iatvrh
|
|---|
| 4225 | character dimension(100,4) :: seq
|
|---|
| 4226 | real*8 dimension(2600) :: rvdw
|
|---|
| 4227 | real*8 dimension(2600) :: sigma
|
|---|
| 4228 | real*8 dimension(2600,3) :: gradan
|
|---|
| 4229 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 4230 | integer*4 :: npnt
|
|---|
| 4231 | character dimension(10,80) :: nmml
|
|---|
| 4232 | real*8 dimension(18,18) :: cij
|
|---|
| 4233 | real*8 dimension(18,18) :: aij
|
|---|
| 4234 | real*8 dimension(18,18) :: a14
|
|---|
| 4235 | real*8 dimension(18,18) :: chb
|
|---|
| 4236 | real*8 dimension(18,18) :: ahb
|
|---|
| 4237 | real*8 dimension(19) :: e0to
|
|---|
| 4238 | real*8 dimension(19) :: sgto
|
|---|
| 4239 | real*8 dimension(19) :: rnto
|
|---|
| 4240 | real*8 dimension(19) :: esnto
|
|---|
| 4241 | real*8 optional :: conv=332.d0
|
|---|
| 4242 | real*8 optional :: plt=78.d0
|
|---|
| 4243 | real*8 optional :: slp=0.3d0
|
|---|
| 4244 | real*8 :: cohb
|
|---|
| 4245 | integer*4 dimension(100) :: iatrs1
|
|---|
| 4246 | integer*4 dimension(100) :: iatrs2
|
|---|
| 4247 | integer*4 dimension(100) :: ixatrs
|
|---|
| 4248 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 4249 | integer*4 dimension(100) :: nvrrs
|
|---|
| 4250 | integer*4 :: ntlrt
|
|---|
| 4251 | integer*4 :: ntlsu
|
|---|
| 4252 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 4253 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 4254 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 4255 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 4256 | integer*4 dimension(800) :: nrtsu
|
|---|
| 4257 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 4258 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 4259 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 4260 | real*8 dimension(3,10) :: rfpt
|
|---|
| 4261 | real*8 dimension(6,10) :: gbpr
|
|---|
| 4262 | real*8 dimension(3,10) :: xrfax
|
|---|
| 4263 | real*8 dimension(3,10) :: yrfax
|
|---|
| 4264 | real*8 dimension(3,10) :: zrfax
|
|---|
| 4265 | logical dimension(800) :: fxvr
|
|---|
| 4266 | real*8 :: eyel
|
|---|
| 4267 | real*8 :: eyvw
|
|---|
| 4268 | real*8 :: eyhb
|
|---|
| 4269 | real*8 :: eyvr
|
|---|
| 4270 | real*8 :: eysm
|
|---|
| 4271 | real*8 :: eysl
|
|---|
| 4272 | real*8 :: eyrg
|
|---|
| 4273 | real*8 :: eyslh
|
|---|
| 4274 | real*8 :: eyslp
|
|---|
| 4275 | real*8 :: eyab
|
|---|
| 4276 | real*8 :: eysmi
|
|---|
| 4277 | real*8 :: eyhbi
|
|---|
| 4278 | real*8 :: eyeli
|
|---|
| 4279 | real*8 :: eyvwi
|
|---|
| 4280 | real*8 dimension(800) :: gdeyvr
|
|---|
| 4281 | real*8 dimension(800) :: gdeyrg
|
|---|
| 4282 | real*8 dimension(800) :: gdeysl
|
|---|
| 4283 | real*8 dimension(60) :: gdeygb
|
|---|
| 4284 | real*8 :: wtey
|
|---|
| 4285 | real*8 :: wtrg
|
|---|
| 4286 | integer*4 dimension(800) :: iatvr
|
|---|
| 4287 | integer*4 dimension(800) :: ityvr
|
|---|
| 4288 | integer*4 dimension(800) :: iclvr
|
|---|
| 4289 | integer*4 dimension(800) :: iorvr
|
|---|
| 4290 | integer*4 dimension(800) :: imsvr1
|
|---|
| 4291 | integer*4 dimension(800) :: imsvr2
|
|---|
| 4292 | integer*4 dimension(2400) :: latms1
|
|---|
| 4293 | integer*4 dimension(2400) :: latms2
|
|---|
| 4294 | integer*4 dimension(800) :: iadvr1
|
|---|
| 4295 | integer*4 dimension(800) :: iadvr2
|
|---|
| 4296 | integer*4 dimension(800) :: ladvr
|
|---|
| 4297 | integer*4 dimension(800) :: idvr
|
|---|
| 4298 | integer :: enysolct
|
|---|
| 4299 | character dimension(3,800) :: nmvr
|
|---|
| 4300 | real*8 :: boxsize
|
|---|
| 4301 | integer :: seed
|
|---|
| 4302 | character*100 :: zimm
|
|---|
| 4303 | integer*4 :: itysol
|
|---|
| 4304 | logical :: isolscl
|
|---|
| 4305 | real*8 dimension(100) :: rsstrg
|
|---|
| 4306 | character dimension(35,4) :: rsnmcd
|
|---|
| 4307 | character dimension(35) :: onltcd
|
|---|
| 4308 | logical :: rndord
|
|---|
| 4309 | integer :: upchswitch
|
|---|
| 4310 | double precision :: bgsprob
|
|---|
| 4311 | integer*4 dimension(10) :: nvwml
|
|---|
| 4312 | integer*4 dimension(10) :: ivwml1
|
|---|
| 4313 | integer*4 dimension(10) :: n14ml
|
|---|
| 4314 | integer*4 dimension(10) :: i14ml1
|
|---|
| 4315 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 4316 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 4317 | integer*4 dimension(2600) :: i14at1
|
|---|
| 4318 | integer*4 dimension(2600) :: i14at2
|
|---|
| 4319 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 4320 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 4321 | integer*4 dimension(10400) :: l14at
|
|---|
| 4322 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 4323 | integer*4 dimension(10400) :: ixat14
|
|---|
| 4324 | real*8 dimension(800) :: olvlvr
|
|---|
| 4325 | real*8 dimension(800) :: vlvr
|
|---|
| 4326 | real*8 dimension(800) :: axvr
|
|---|
| 4327 | real*8 :: beta
|
|---|
| 4328 | real*8 optional,dimension(18,18) :: c_f=40.
|
|---|
| 4329 | real*8 optional,dimension(18,18) :: a_f=7.74
|
|---|
| 4330 | real*8 optional,dimension(4,6) :: chb_f=180.
|
|---|
| 4331 | real*8 optional,dimension(4,6) :: ahb_f=6600.
|
|---|
| 4332 | real*8 optional,dimension(19) :: e0to_f=20.
|
|---|
| 4333 | real*8 optional,dimension(19) :: sgto_f=-1.
|
|---|
| 4334 | real*8 optional,dimension(19) :: rnto_f=2.
|
|---|
| 4335 | real*8 optional :: plt_f=78.d0
|
|---|
| 4336 | real*8 optional :: slp_f=0.16d0
|
|---|
| 4337 | real*8 optional :: cohb_f=6.d0
|
|---|
| 4338 | real*8 parameter,optional :: cdr=0.0174532925199
|
|---|
| 4339 | integer*4 parameter,optional :: mxvw=10400
|
|---|
| 4340 | integer*4 parameter,optional :: mxtyat=18
|
|---|
| 4341 | real*8 parameter,optional :: crd=57.2957795131
|
|---|
| 4342 | real*8 parameter,optional :: zero=0.0
|
|---|
| 4343 | integer*4 parameter,optional :: mxtyto=19
|
|---|
| 4344 | character*255 parameter,optional :: version='$id: incl.h 338 2007-08-09 15:00:18z meinke $'
|
|---|
| 4345 | integer*4 parameter,optional :: mxbd=3
|
|---|
| 4346 | integer*4 parameter,optional :: mxrs=100
|
|---|
| 4347 | integer*4 parameter,optional :: mxrt=500
|
|---|
| 4348 | integer*4 parameter,optional :: mx14=10400
|
|---|
| 4349 | integer*4 parameter,optional :: mxtybl=0
|
|---|
| 4350 | integer*4 parameter,optional :: mxtyba=0
|
|---|
| 4351 | real*8 parameter,optional :: pi=3.14159265359
|
|---|
| 4352 | integer*4 parameter,optional :: nrsty=35
|
|---|
| 4353 | integer*4 parameter,optional :: ione=1
|
|---|
| 4354 | integer*4 parameter,optional :: mxinbox=80000
|
|---|
| 4355 | integer*4 parameter,optional :: mxhbac=6
|
|---|
| 4356 | integer*4 parameter,optional :: mxvrh=100
|
|---|
| 4357 | integer*4 parameter,optional :: mxrtsu=4800
|
|---|
| 4358 | integer*4 parameter,optional :: mxat=2600
|
|---|
| 4359 | integer parameter,optional :: max_replica=2048
|
|---|
| 4360 | real*8 parameter,optional :: rwater=1.4
|
|---|
| 4361 | integer*4 parameter,optional :: mxms=2400
|
|---|
| 4362 | integer*4 parameter,optional :: mxml=10
|
|---|
| 4363 | integer*4 parameter,optional :: mxbox=80000
|
|---|
| 4364 | real*8 parameter,optional :: one=1.0
|
|---|
| 4365 | integer*4 parameter,optional :: mxtysol=9
|
|---|
| 4366 | real*8 parameter,optional :: pi2=6.28318530718
|
|---|
| 4367 | integer*4 parameter,optional :: mxhbdo=4
|
|---|
| 4368 | integer*4 parameter,optional :: izero=0
|
|---|
| 4369 | integer*4 parameter,optional :: mxpoint=2000
|
|---|
| 4370 | integer*4 parameter,optional :: mxtyhb=100
|
|---|
| 4371 | integer*4 parameter,optional :: mxath=100
|
|---|
| 4372 | integer*4 parameter,optional :: mxvrrt=1000
|
|---|
| 4373 | integer*4 parameter,optional :: mxvr=800
|
|---|
| 4374 | real*8 parameter,optional :: pi4=12.5663706144
|
|---|
| 4375 | integer parameter,optional :: max_proc=2048
|
|---|
| 4376 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 4377 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 4378 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 4379 | common /sche_l/ do_s,ac_s
|
|---|
| 4380 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 4381 | common /mol_par/ nvr
|
|---|
| 4382 | common /sol/ coef_sl,rad_vdw
|
|---|
| 4383 | common /ressurf/ surfres
|
|---|
| 4384 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 4385 | common /atm_c/ nmat
|
|---|
| 4386 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 4387 | common /refstr/ isrfvr
|
|---|
| 4388 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 4389 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 4390 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 4391 | common /tes/ spoint
|
|---|
| 4392 | common /flex_l/ do_f,ac_f
|
|---|
| 4393 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 4394 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 4395 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 4396 | common /jref/ iref,nci
|
|---|
| 4397 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 4398 | common /rgy/ rgyh,rgyp
|
|---|
| 4399 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 4400 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 4401 | common /help_c/ nmath,nmvrh
|
|---|
| 4402 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 4403 | common /res_c/ seq
|
|---|
| 4404 | common /solvent/ rvdw,sigma
|
|---|
| 4405 | common /deriv/ gradan
|
|---|
| 4406 | common /epar_i/ ihbty
|
|---|
| 4407 | common /pnt/ npnt
|
|---|
| 4408 | common /mol_c/ nmml
|
|---|
| 4409 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 4410 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 4411 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 4412 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 4413 | common /var_l/ fxvr
|
|---|
| 4414 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 4415 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 4416 | common /counter/ enysolct
|
|---|
| 4417 | common /var_c/ nmvr
|
|---|
| 4418 | common /bounds/ boxsize
|
|---|
| 4419 | common /commonrandom/ seed
|
|---|
| 4420 | common /zimme/ zimm
|
|---|
| 4421 | common /isolty/ itysol,isolscl
|
|---|
| 4422 | common /abgncor/ rsstrg
|
|---|
| 4423 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 4424 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 4425 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 4426 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 4427 | common /bet/ beta
|
|---|
| 4428 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 4429 | end block data
|
|---|
| 4430 | subroutine init_molecule(iabin,grpn,grpc,seqfile,varfile) ! in :smmp:init_molecule.f
|
|---|
| 4431 | integer*4 :: iabin
|
|---|
| 4432 | character*4 :: grpn
|
|---|
| 4433 | character*4 :: grpc
|
|---|
| 4434 | character*80 optional,intent(in) :: seqfile=' '
|
|---|
| 4435 | character*80 optional,intent(in) :: varfile=' '
|
|---|
| 4436 | real*8 :: vdvol
|
|---|
| 4437 | real*8 :: asa
|
|---|
| 4438 | real*8 :: asap
|
|---|
| 4439 | real*8 :: asah
|
|---|
| 4440 | real*8 dimension(2600) :: cgat
|
|---|
| 4441 | real*8 dimension(2600) :: xbaat
|
|---|
| 4442 | real*8 dimension(2600) :: ybaat
|
|---|
| 4443 | real*8 dimension(2600) :: zbaat
|
|---|
| 4444 | real*8 dimension(2600) :: baat
|
|---|
| 4445 | real*8 dimension(2600) :: snbaat
|
|---|
| 4446 | real*8 dimension(2600) :: csbaat
|
|---|
| 4447 | real*8 dimension(2600) :: xtoat
|
|---|
| 4448 | real*8 dimension(2600) :: ytoat
|
|---|
| 4449 | real*8 dimension(2600) :: ztoat
|
|---|
| 4450 | real*8 dimension(2600) :: toat
|
|---|
| 4451 | real*8 dimension(2600) :: sntoat
|
|---|
| 4452 | real*8 dimension(2600) :: cstoat
|
|---|
| 4453 | real*8 dimension(2600) :: blat
|
|---|
| 4454 | real*8 dimension(2602) :: xat
|
|---|
| 4455 | real*8 dimension(2602) :: yat
|
|---|
| 4456 | real*8 dimension(2602) :: zat
|
|---|
| 4457 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 4458 | integer*4 dimension(100) :: ind_alf
|
|---|
| 4459 | logical dimension(18) :: do_s
|
|---|
| 4460 | logical dimension(18) :: ac_s
|
|---|
| 4461 | character dimension(500,4) :: nmrt
|
|---|
| 4462 | character dimension(1000,3) :: nmvrrt
|
|---|
| 4463 | integer*4 :: nvr
|
|---|
| 4464 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 4465 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 4466 | real*8 dimension(100) :: surfres
|
|---|
| 4467 | integer*4 :: ntyhb
|
|---|
| 4468 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 4469 | integer*4 dimension(100) :: nutyhb
|
|---|
| 4470 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 4471 | character dimension(4,2600) :: nmat
|
|---|
| 4472 | integer*4 :: lunlib
|
|---|
| 4473 | integer*4 :: lunseq
|
|---|
| 4474 | integer*4 :: lunchg
|
|---|
| 4475 | integer*4 :: lunvar
|
|---|
| 4476 | integer*4 :: lunrst
|
|---|
| 4477 | logical dimension(800) :: isrfvr
|
|---|
| 4478 | real*8 dimension(500) :: pbrt
|
|---|
| 4479 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 4480 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 4481 | integer*4 dimension(2600) :: ityat
|
|---|
| 4482 | integer*4 dimension(2600) :: iowat
|
|---|
| 4483 | integer*4 dimension(2600) :: iyowat
|
|---|
| 4484 | integer*4 dimension(2600) :: nbdat
|
|---|
| 4485 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 4486 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 4487 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 4488 | real*8 :: ehm
|
|---|
| 4489 | real*8 dimension(18) :: atpl
|
|---|
| 4490 | real*8 dimension(18) :: efel
|
|---|
| 4491 | real*8 dimension(18) :: emin
|
|---|
| 4492 | real*8 dimension(18) :: rmin
|
|---|
| 4493 | real*8 dimension(4,6) :: chb_s
|
|---|
| 4494 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 4495 | real*8 dimension(19) :: e0to_s
|
|---|
| 4496 | real*8 dimension(19) :: sgto_s
|
|---|
| 4497 | real*8 dimension(19) :: rnto_s
|
|---|
| 4498 | real*8 :: eps_s
|
|---|
| 4499 | real*8 dimension(2000,3) :: spoint
|
|---|
| 4500 | logical dimension(18) :: do_f
|
|---|
| 4501 | logical dimension(18) :: ac_f
|
|---|
| 4502 | character*80 :: reslib
|
|---|
| 4503 | character*80 :: seqfil
|
|---|
| 4504 | character*80 :: chgfil
|
|---|
| 4505 | character*80 :: varfil
|
|---|
| 4506 | character*80 :: rstfil
|
|---|
| 4507 | integer*4 :: ntlml
|
|---|
| 4508 | integer*4 dimension(10) :: irsml1
|
|---|
| 4509 | integer*4 dimension(10) :: irsml2
|
|---|
| 4510 | integer*4 dimension(10) :: ivrml1
|
|---|
| 4511 | integer*4 dimension(10) :: nvrml
|
|---|
| 4512 | integer*4 dimension(10) :: imsml1
|
|---|
| 4513 | integer*4 dimension(10) :: nmsml
|
|---|
| 4514 | integer*4 dimension(10) :: iadml1
|
|---|
| 4515 | integer*4 dimension(10) :: nadml
|
|---|
| 4516 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 4517 | integer*4 dimension(2600) :: ixatp
|
|---|
| 4518 | integer*4 :: ireg
|
|---|
| 4519 | real*8 dimension(100) :: blath
|
|---|
| 4520 | real*8 dimension(100) :: baath
|
|---|
| 4521 | real*8 dimension(100) :: toath
|
|---|
| 4522 | real*8 dimension(100) :: cgath
|
|---|
| 4523 | integer*4 dimension(100,100) :: iref
|
|---|
| 4524 | integer*4 :: nci
|
|---|
| 4525 | logical :: flex
|
|---|
| 4526 | logical :: tesgrd
|
|---|
| 4527 | logical :: sh2
|
|---|
| 4528 | logical :: epsd
|
|---|
| 4529 | integer*4 :: ientyp
|
|---|
| 4530 | real*8 :: rgyh
|
|---|
| 4531 | real*8 :: rgyp
|
|---|
| 4532 | integer*4 :: idloa
|
|---|
| 4533 | integer*4 :: idloz
|
|---|
| 4534 | integer*4 :: idupa
|
|---|
| 4535 | integer*4 :: idupz
|
|---|
| 4536 | integer :: myrank
|
|---|
| 4537 | integer :: no
|
|---|
| 4538 | integer :: my_mpi_comm
|
|---|
| 4539 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 4540 | character dimension(100,4) :: nmath
|
|---|
| 4541 | character dimension(100,3) :: nmvrh
|
|---|
| 4542 | integer*4 dimension(100) :: ityath
|
|---|
| 4543 | integer*4 dimension(100) :: iowath
|
|---|
| 4544 | integer*4 dimension(100) :: iyowath
|
|---|
| 4545 | integer*4 dimension(100) :: nbdath
|
|---|
| 4546 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 4547 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 4548 | integer*4 dimension(100) :: ityvrh
|
|---|
| 4549 | integer*4 dimension(100) :: iclvrh
|
|---|
| 4550 | integer*4 dimension(100) :: iatvrh
|
|---|
| 4551 | character dimension(100,4) :: seq
|
|---|
| 4552 | integer*4 :: nchp
|
|---|
| 4553 | integer*4 dimension(100) :: nchrsp
|
|---|
| 4554 | integer*4 :: nrsp
|
|---|
| 4555 | integer*4 dimension(1000) :: irsatp
|
|---|
| 4556 | integer*4 dimension(1000) :: nrsatp
|
|---|
| 4557 | integer*4 :: natp
|
|---|
| 4558 | integer*4 dimension(10000) :: noatp
|
|---|
| 4559 | real*8 dimension(2600) :: rvdw
|
|---|
| 4560 | real*8 dimension(2600) :: sigma
|
|---|
| 4561 | real*8 dimension(2600,3) :: gradan
|
|---|
| 4562 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 4563 | character dimension(100) :: chnp
|
|---|
| 4564 | character dimension(1000,3) :: rsnmp
|
|---|
| 4565 | character dimension(1000,5) :: rsidp
|
|---|
| 4566 | character dimension(10000,4) :: atnmp
|
|---|
| 4567 | integer*4 :: npnt
|
|---|
| 4568 | character dimension(10,80) :: nmml
|
|---|
| 4569 | real*8 dimension(18,18) :: cij
|
|---|
| 4570 | real*8 dimension(18,18) :: aij
|
|---|
| 4571 | real*8 dimension(18,18) :: a14
|
|---|
| 4572 | real*8 dimension(18,18) :: chb
|
|---|
| 4573 | real*8 dimension(18,18) :: ahb
|
|---|
| 4574 | real*8 dimension(19) :: e0to
|
|---|
| 4575 | real*8 dimension(19) :: sgto
|
|---|
| 4576 | real*8 dimension(19) :: rnto
|
|---|
| 4577 | real*8 dimension(19) :: esnto
|
|---|
| 4578 | real*8 :: conv
|
|---|
| 4579 | real*8 :: plt
|
|---|
| 4580 | real*8 :: slp
|
|---|
| 4581 | real*8 :: cohb
|
|---|
| 4582 | real*8 dimension(10000) :: xatp
|
|---|
| 4583 | real*8 dimension(10000) :: yatp
|
|---|
| 4584 | real*8 dimension(10000) :: zatp
|
|---|
| 4585 | integer*4 dimension(100) :: iatrs1
|
|---|
| 4586 | integer*4 dimension(100) :: iatrs2
|
|---|
| 4587 | integer*4 dimension(100) :: ixatrs
|
|---|
| 4588 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 4589 | integer*4 dimension(100) :: nvrrs
|
|---|
| 4590 | integer*4 :: ntlrt
|
|---|
| 4591 | integer*4 :: ntlsu
|
|---|
| 4592 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 4593 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 4594 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 4595 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 4596 | integer*4 dimension(800) :: nrtsu
|
|---|
| 4597 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 4598 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 4599 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 4600 | real*8 dimension(3,10) :: rfpt
|
|---|
| 4601 | real*8 dimension(6,10) :: gbpr
|
|---|
| 4602 | real*8 dimension(3,10) :: xrfax
|
|---|
| 4603 | real*8 dimension(3,10) :: yrfax
|
|---|
| 4604 | real*8 dimension(3,10) :: zrfax
|
|---|
| 4605 | logical dimension(800) :: fxvr
|
|---|
| 4606 | real*8 :: eyel
|
|---|
| 4607 | real*8 :: eyvw
|
|---|
| 4608 | real*8 :: eyhb
|
|---|
| 4609 | real*8 :: eyvr
|
|---|
| 4610 | real*8 :: eysm
|
|---|
| 4611 | real*8 :: eysl
|
|---|
| 4612 | real*8 :: eyrg
|
|---|
| 4613 | real*8 :: eyslh
|
|---|
| 4614 | real*8 :: eyslp
|
|---|
| 4615 | real*8 :: eyab
|
|---|
| 4616 | real*8 :: eysmi
|
|---|
| 4617 | real*8 :: eyhbi
|
|---|
| 4618 | real*8 :: eyeli
|
|---|
| 4619 | real*8 :: eyvwi
|
|---|
| 4620 | real*8 dimension(800) :: gdeyvr
|
|---|
| 4621 | real*8 dimension(800) :: gdeyrg
|
|---|
| 4622 | real*8 dimension(800) :: gdeysl
|
|---|
| 4623 | real*8 dimension(60) :: gdeygb
|
|---|
| 4624 | real*8 :: wtey
|
|---|
| 4625 | real*8 :: wtrg
|
|---|
| 4626 | integer*4 dimension(800) :: iatvr
|
|---|
| 4627 | integer*4 dimension(800) :: ityvr
|
|---|
| 4628 | integer*4 dimension(800) :: iclvr
|
|---|
| 4629 | integer*4 dimension(800) :: iorvr
|
|---|
| 4630 | integer*4 dimension(800) :: imsvr1
|
|---|
| 4631 | integer*4 dimension(800) :: imsvr2
|
|---|
| 4632 | integer*4 dimension(2400) :: latms1
|
|---|
| 4633 | integer*4 dimension(2400) :: latms2
|
|---|
| 4634 | integer*4 dimension(800) :: iadvr1
|
|---|
| 4635 | integer*4 dimension(800) :: iadvr2
|
|---|
| 4636 | integer*4 dimension(800) :: ladvr
|
|---|
| 4637 | integer*4 dimension(800) :: idvr
|
|---|
| 4638 | integer :: enysolct
|
|---|
| 4639 | character dimension(3,800) :: nmvr
|
|---|
| 4640 | real*8 :: boxsize
|
|---|
| 4641 | integer :: seed
|
|---|
| 4642 | character*100 :: zimm
|
|---|
| 4643 | integer*4 :: itysol
|
|---|
| 4644 | logical :: isolscl
|
|---|
| 4645 | real*8 dimension(100) :: rsstrg
|
|---|
| 4646 | character dimension(35,4) :: rsnmcd
|
|---|
| 4647 | character dimension(35) :: onltcd
|
|---|
| 4648 | logical :: rndord
|
|---|
| 4649 | integer :: upchswitch
|
|---|
| 4650 | double precision :: bgsprob
|
|---|
| 4651 | integer*4 dimension(10) :: nvwml
|
|---|
| 4652 | integer*4 dimension(10) :: ivwml1
|
|---|
| 4653 | integer*4 dimension(10) :: n14ml
|
|---|
| 4654 | integer*4 dimension(10) :: i14ml1
|
|---|
| 4655 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 4656 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 4657 | integer*4 dimension(2600) :: i14at1
|
|---|
| 4658 | integer*4 dimension(2600) :: i14at2
|
|---|
| 4659 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 4660 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 4661 | integer*4 dimension(10400) :: l14at
|
|---|
| 4662 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 4663 | integer*4 dimension(10400) :: ixat14
|
|---|
| 4664 | real*8 dimension(800) :: olvlvr
|
|---|
| 4665 | real*8 dimension(800) :: vlvr
|
|---|
| 4666 | real*8 dimension(800) :: axvr
|
|---|
| 4667 | real*8 :: beta
|
|---|
| 4668 | real*8 dimension(18,18) :: c_f
|
|---|
| 4669 | real*8 dimension(18,18) :: a_f
|
|---|
| 4670 | real*8 dimension(4,6) :: chb_f
|
|---|
| 4671 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 4672 | real*8 dimension(19) :: e0to_f
|
|---|
| 4673 | real*8 dimension(19) :: sgto_f
|
|---|
| 4674 | real*8 dimension(19) :: rnto_f
|
|---|
| 4675 | real*8 :: plt_f
|
|---|
| 4676 | real*8 :: slp_f
|
|---|
| 4677 | real*8 :: cohb_f
|
|---|
| 4678 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 4679 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 4680 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 4681 | common /sche_l/ do_s,ac_s
|
|---|
| 4682 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 4683 | common /mol_par/ nvr
|
|---|
| 4684 | common /sol/ coef_sl,rad_vdw
|
|---|
| 4685 | common /ressurf/ surfres
|
|---|
| 4686 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 4687 | common /atm_c/ nmat
|
|---|
| 4688 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 4689 | common /refstr/ isrfvr
|
|---|
| 4690 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 4691 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 4692 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 4693 | common /tes/ spoint
|
|---|
| 4694 | common /flex_l/ do_f,ac_f
|
|---|
| 4695 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 4696 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 4697 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 4698 | common /jref/ iref,nci
|
|---|
| 4699 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 4700 | common /rgy/ rgyh,rgyp
|
|---|
| 4701 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 4702 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 4703 | common /help_c/ nmath,nmvrh
|
|---|
| 4704 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 4705 | common /res_c/ seq
|
|---|
| 4706 | common /pdb_i/ nchp,nchrsp,nrsp,irsatp,nrsatp,natp,noatp
|
|---|
| 4707 | common /solvent/ rvdw,sigma
|
|---|
| 4708 | common /deriv/ gradan
|
|---|
| 4709 | common /epar_i/ ihbty
|
|---|
| 4710 | common /pdb_c/ chnp,rsnmp,rsidp,atnmp
|
|---|
| 4711 | common /pnt/ npnt
|
|---|
| 4712 | common /mol_c/ nmml
|
|---|
| 4713 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 4714 | common /pdb_r/ xatp,yatp,zatp
|
|---|
| 4715 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 4716 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 4717 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 4718 | common /var_l/ fxvr
|
|---|
| 4719 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 4720 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 4721 | common /counter/ enysolct
|
|---|
| 4722 | common /var_c/ nmvr
|
|---|
| 4723 | common /bounds/ boxsize
|
|---|
| 4724 | common /commonrandom/ seed
|
|---|
| 4725 | common /zimme/ zimm
|
|---|
| 4726 | common /isolty/ itysol,isolscl
|
|---|
| 4727 | common /abgncor/ rsstrg
|
|---|
| 4728 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 4729 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 4730 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 4731 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 4732 | common /bet/ beta
|
|---|
| 4733 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 4734 | end subroutine init_molecule
|
|---|
| 4735 | subroutine regul(nml,iter,nsteps,acc) ! in :smmp:regul.f
|
|---|
| 4736 | integer*4 intent(in) :: nml
|
|---|
| 4737 | integer*4 intent(in) :: iter
|
|---|
| 4738 | integer*4 intent(in) :: nsteps
|
|---|
| 4739 | real*8 intent(in) :: acc
|
|---|
| 4740 | real*8 :: vdvol
|
|---|
| 4741 | real*8 :: asa
|
|---|
| 4742 | real*8 :: asap
|
|---|
| 4743 | real*8 :: asah
|
|---|
| 4744 | real*8 dimension(2600) :: cgat
|
|---|
| 4745 | real*8 dimension(2600) :: xbaat
|
|---|
| 4746 | real*8 dimension(2600) :: ybaat
|
|---|
| 4747 | real*8 dimension(2600) :: zbaat
|
|---|
| 4748 | real*8 dimension(2600) :: baat
|
|---|
| 4749 | real*8 dimension(2600) :: snbaat
|
|---|
| 4750 | real*8 dimension(2600) :: csbaat
|
|---|
| 4751 | real*8 dimension(2600) :: xtoat
|
|---|
| 4752 | real*8 dimension(2600) :: ytoat
|
|---|
| 4753 | real*8 dimension(2600) :: ztoat
|
|---|
| 4754 | real*8 dimension(2600) :: toat
|
|---|
| 4755 | real*8 dimension(2600) :: sntoat
|
|---|
| 4756 | real*8 dimension(2600) :: cstoat
|
|---|
| 4757 | real*8 dimension(2600) :: blat
|
|---|
| 4758 | real*8 dimension(2602) :: xat
|
|---|
| 4759 | real*8 dimension(2602) :: yat
|
|---|
| 4760 | real*8 dimension(2602) :: zat
|
|---|
| 4761 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 4762 | integer*4 dimension(100) :: ind_alf
|
|---|
| 4763 | logical dimension(18) :: do_s
|
|---|
| 4764 | logical dimension(18) :: ac_s
|
|---|
| 4765 | character dimension(500,4) :: nmrt
|
|---|
| 4766 | character dimension(1000,3) :: nmvrrt
|
|---|
| 4767 | integer*4 :: nvr
|
|---|
| 4768 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 4769 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 4770 | real*8 dimension(100) :: surfres
|
|---|
| 4771 | integer*4 :: ntyhb
|
|---|
| 4772 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 4773 | integer*4 dimension(100) :: nutyhb
|
|---|
| 4774 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 4775 | character dimension(4,2600) :: nmat
|
|---|
| 4776 | integer*4 :: lunlib
|
|---|
| 4777 | integer*4 :: lunseq
|
|---|
| 4778 | integer*4 :: lunchg
|
|---|
| 4779 | integer*4 :: lunvar
|
|---|
| 4780 | integer*4 :: lunrst
|
|---|
| 4781 | logical dimension(800) :: isrfvr
|
|---|
| 4782 | real*8 dimension(500) :: pbrt
|
|---|
| 4783 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 4784 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 4785 | integer*4 dimension(2600) :: ityat
|
|---|
| 4786 | integer*4 dimension(2600) :: iowat
|
|---|
| 4787 | integer*4 dimension(2600) :: iyowat
|
|---|
| 4788 | integer*4 dimension(2600) :: nbdat
|
|---|
| 4789 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 4790 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 4791 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 4792 | real*8 :: ehm
|
|---|
| 4793 | real*8 dimension(18) :: atpl
|
|---|
| 4794 | real*8 dimension(18) :: efel
|
|---|
| 4795 | real*8 dimension(18) :: emin
|
|---|
| 4796 | real*8 dimension(18) :: rmin
|
|---|
| 4797 | real*8 dimension(4,6) :: chb_s
|
|---|
| 4798 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 4799 | real*8 dimension(19) :: e0to_s
|
|---|
| 4800 | real*8 dimension(19) :: sgto_s
|
|---|
| 4801 | real*8 dimension(19) :: rnto_s
|
|---|
| 4802 | real*8 :: eps_s
|
|---|
| 4803 | real*8 dimension(2000,3) :: spoint
|
|---|
| 4804 | logical dimension(18) :: do_f
|
|---|
| 4805 | logical dimension(18) :: ac_f
|
|---|
| 4806 | character*80 :: reslib
|
|---|
| 4807 | character*80 :: seqfil
|
|---|
| 4808 | character*80 :: chgfil
|
|---|
| 4809 | character*80 :: varfil
|
|---|
| 4810 | character*80 :: rstfil
|
|---|
| 4811 | integer*4 :: ntlml
|
|---|
| 4812 | integer*4 dimension(10) :: irsml1
|
|---|
| 4813 | integer*4 dimension(10) :: irsml2
|
|---|
| 4814 | integer*4 dimension(10) :: ivrml1
|
|---|
| 4815 | integer*4 dimension(10) :: nvrml
|
|---|
| 4816 | integer*4 dimension(10) :: imsml1
|
|---|
| 4817 | integer*4 dimension(10) :: nmsml
|
|---|
| 4818 | integer*4 dimension(10) :: iadml1
|
|---|
| 4819 | integer*4 dimension(10) :: nadml
|
|---|
| 4820 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 4821 | integer*4 dimension(2600) :: ixatp
|
|---|
| 4822 | integer*4 :: ireg
|
|---|
| 4823 | real*8 dimension(100) :: blath
|
|---|
| 4824 | real*8 dimension(100) :: baath
|
|---|
| 4825 | real*8 dimension(100) :: toath
|
|---|
| 4826 | real*8 dimension(100) :: cgath
|
|---|
| 4827 | integer*4 dimension(100,100) :: iref
|
|---|
| 4828 | integer*4 :: nci
|
|---|
| 4829 | logical :: flex
|
|---|
| 4830 | logical :: tesgrd
|
|---|
| 4831 | logical :: sh2
|
|---|
| 4832 | logical :: epsd
|
|---|
| 4833 | integer*4 :: ientyp
|
|---|
| 4834 | real*8 :: rgyh
|
|---|
| 4835 | real*8 :: rgyp
|
|---|
| 4836 | integer*4 :: idloa
|
|---|
| 4837 | integer*4 :: idloz
|
|---|
| 4838 | integer*4 :: idupa
|
|---|
| 4839 | integer*4 :: idupz
|
|---|
| 4840 | integer :: myrank
|
|---|
| 4841 | integer :: no
|
|---|
| 4842 | integer :: my_mpi_comm
|
|---|
| 4843 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 4844 | character dimension(100,4) :: nmath
|
|---|
| 4845 | character dimension(100,3) :: nmvrh
|
|---|
| 4846 | integer*4 dimension(100) :: ityath
|
|---|
| 4847 | integer*4 dimension(100) :: iowath
|
|---|
| 4848 | integer*4 dimension(100) :: iyowath
|
|---|
| 4849 | integer*4 dimension(100) :: nbdath
|
|---|
| 4850 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 4851 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 4852 | integer*4 dimension(100) :: ityvrh
|
|---|
| 4853 | integer*4 dimension(100) :: iclvrh
|
|---|
| 4854 | integer*4 dimension(100) :: iatvrh
|
|---|
| 4855 | character dimension(100,4) :: seq
|
|---|
| 4856 | integer*4 :: nchp
|
|---|
| 4857 | integer*4 dimension(100) :: nchrsp
|
|---|
| 4858 | integer*4 :: nrsp
|
|---|
| 4859 | integer*4 dimension(1000) :: irsatp
|
|---|
| 4860 | integer*4 dimension(1000) :: nrsatp
|
|---|
| 4861 | integer*4 :: natp
|
|---|
| 4862 | integer*4 dimension(10000) :: noatp
|
|---|
| 4863 | real*8 dimension(2600) :: rvdw
|
|---|
| 4864 | real*8 dimension(2600) :: sigma
|
|---|
| 4865 | real*8 dimension(2600,3) :: gradan
|
|---|
| 4866 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 4867 | character dimension(100) :: chnp
|
|---|
| 4868 | character dimension(1000,3) :: rsnmp
|
|---|
| 4869 | character dimension(1000,5) :: rsidp
|
|---|
| 4870 | character dimension(10000,4) :: atnmp
|
|---|
| 4871 | integer*4 :: npnt
|
|---|
| 4872 | character dimension(10,80) :: nmml
|
|---|
| 4873 | real*8 dimension(18,18) :: cij
|
|---|
| 4874 | real*8 dimension(18,18) :: aij
|
|---|
| 4875 | real*8 dimension(18,18) :: a14
|
|---|
| 4876 | real*8 dimension(18,18) :: chb
|
|---|
| 4877 | real*8 dimension(18,18) :: ahb
|
|---|
| 4878 | real*8 dimension(19) :: e0to
|
|---|
| 4879 | real*8 dimension(19) :: sgto
|
|---|
| 4880 | real*8 dimension(19) :: rnto
|
|---|
| 4881 | real*8 dimension(19) :: esnto
|
|---|
| 4882 | real*8 :: conv
|
|---|
| 4883 | real*8 :: plt
|
|---|
| 4884 | real*8 :: slp
|
|---|
| 4885 | real*8 :: cohb
|
|---|
| 4886 | real*8 dimension(10000) :: xatp
|
|---|
| 4887 | real*8 dimension(10000) :: yatp
|
|---|
| 4888 | real*8 dimension(10000) :: zatp
|
|---|
| 4889 | integer*4 dimension(100) :: iatrs1
|
|---|
| 4890 | integer*4 dimension(100) :: iatrs2
|
|---|
| 4891 | integer*4 dimension(100) :: ixatrs
|
|---|
| 4892 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 4893 | integer*4 dimension(100) :: nvrrs
|
|---|
| 4894 | integer*4 :: ntlrt
|
|---|
| 4895 | integer*4 :: ntlsu
|
|---|
| 4896 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 4897 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 4898 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 4899 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 4900 | integer*4 dimension(800) :: nrtsu
|
|---|
| 4901 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 4902 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 4903 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 4904 | real*8 dimension(3,10) :: rfpt
|
|---|
| 4905 | real*8 dimension(6,10) :: gbpr
|
|---|
| 4906 | real*8 dimension(3,10) :: xrfax
|
|---|
| 4907 | real*8 dimension(3,10) :: yrfax
|
|---|
| 4908 | real*8 dimension(3,10) :: zrfax
|
|---|
| 4909 | logical dimension(800) :: fxvr
|
|---|
| 4910 | real*8 :: eyel
|
|---|
| 4911 | real*8 :: eyvw
|
|---|
| 4912 | real*8 :: eyhb
|
|---|
| 4913 | real*8 :: eyvr
|
|---|
| 4914 | real*8 :: eysm
|
|---|
| 4915 | real*8 :: eysl
|
|---|
| 4916 | real*8 :: eyrg
|
|---|
| 4917 | real*8 :: eyslh
|
|---|
| 4918 | real*8 :: eyslp
|
|---|
| 4919 | real*8 :: eyab
|
|---|
| 4920 | real*8 :: eysmi
|
|---|
| 4921 | real*8 :: eyhbi
|
|---|
| 4922 | real*8 :: eyeli
|
|---|
| 4923 | real*8 :: eyvwi
|
|---|
| 4924 | real*8 dimension(800) :: gdeyvr
|
|---|
| 4925 | real*8 dimension(800) :: gdeyrg
|
|---|
| 4926 | real*8 dimension(800) :: gdeysl
|
|---|
| 4927 | real*8 dimension(60) :: gdeygb
|
|---|
| 4928 | real*8 :: wtey
|
|---|
| 4929 | real*8 :: wtrg
|
|---|
| 4930 | integer*4 dimension(800) :: iatvr
|
|---|
| 4931 | integer*4 dimension(800) :: ityvr
|
|---|
| 4932 | integer*4 dimension(800) :: iclvr
|
|---|
| 4933 | integer*4 dimension(800) :: iorvr
|
|---|
| 4934 | integer*4 dimension(800) :: imsvr1
|
|---|
| 4935 | integer*4 dimension(800) :: imsvr2
|
|---|
| 4936 | integer*4 dimension(2400) :: latms1
|
|---|
| 4937 | integer*4 dimension(2400) :: latms2
|
|---|
| 4938 | integer*4 dimension(800) :: iadvr1
|
|---|
| 4939 | integer*4 dimension(800) :: iadvr2
|
|---|
| 4940 | integer*4 dimension(800) :: ladvr
|
|---|
| 4941 | integer*4 dimension(800) :: idvr
|
|---|
| 4942 | integer :: enysolct
|
|---|
| 4943 | character dimension(3,800) :: nmvr
|
|---|
| 4944 | real*8 :: boxsize
|
|---|
| 4945 | integer :: seed
|
|---|
| 4946 | character*100 :: zimm
|
|---|
| 4947 | integer*4 :: itysol
|
|---|
| 4948 | logical :: isolscl
|
|---|
| 4949 | real*8 dimension(100) :: rsstrg
|
|---|
| 4950 | character dimension(35,4) :: rsnmcd
|
|---|
| 4951 | character dimension(35) :: onltcd
|
|---|
| 4952 | logical :: rndord
|
|---|
| 4953 | integer :: upchswitch
|
|---|
| 4954 | double precision :: bgsprob
|
|---|
| 4955 | integer*4 dimension(10) :: nvwml
|
|---|
| 4956 | integer*4 dimension(10) :: ivwml1
|
|---|
| 4957 | integer*4 dimension(10) :: n14ml
|
|---|
| 4958 | integer*4 dimension(10) :: i14ml1
|
|---|
| 4959 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 4960 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 4961 | integer*4 dimension(2600) :: i14at1
|
|---|
| 4962 | integer*4 dimension(2600) :: i14at2
|
|---|
| 4963 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 4964 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 4965 | integer*4 dimension(10400) :: l14at
|
|---|
| 4966 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 4967 | integer*4 dimension(10400) :: ixat14
|
|---|
| 4968 | real*8 dimension(800) :: olvlvr
|
|---|
| 4969 | real*8 dimension(800) :: vlvr
|
|---|
| 4970 | real*8 dimension(800) :: axvr
|
|---|
| 4971 | real*8 :: beta
|
|---|
| 4972 | real*8 dimension(18,18) :: c_f
|
|---|
| 4973 | real*8 dimension(18,18) :: a_f
|
|---|
| 4974 | real*8 dimension(4,6) :: chb_f
|
|---|
| 4975 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 4976 | real*8 dimension(19) :: e0to_f
|
|---|
| 4977 | real*8 dimension(19) :: sgto_f
|
|---|
| 4978 | real*8 dimension(19) :: rnto_f
|
|---|
| 4979 | real*8 :: plt_f
|
|---|
| 4980 | real*8 :: slp_f
|
|---|
| 4981 | real*8 :: cohb_f
|
|---|
| 4982 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 4983 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 4984 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 4985 | common /sche_l/ do_s,ac_s
|
|---|
| 4986 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 4987 | common /mol_par/ nvr
|
|---|
| 4988 | common /sol/ coef_sl,rad_vdw
|
|---|
| 4989 | common /ressurf/ surfres
|
|---|
| 4990 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 4991 | common /atm_c/ nmat
|
|---|
| 4992 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 4993 | common /refstr/ isrfvr
|
|---|
| 4994 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 4995 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 4996 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 4997 | common /tes/ spoint
|
|---|
| 4998 | common /flex_l/ do_f,ac_f
|
|---|
| 4999 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 5000 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 5001 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 5002 | common /jref/ iref,nci
|
|---|
| 5003 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 5004 | common /rgy/ rgyh,rgyp
|
|---|
| 5005 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 5006 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 5007 | common /help_c/ nmath,nmvrh
|
|---|
| 5008 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 5009 | common /res_c/ seq
|
|---|
| 5010 | common /pdb_i/ nchp,nchrsp,nrsp,irsatp,nrsatp,natp,noatp
|
|---|
| 5011 | common /solvent/ rvdw,sigma
|
|---|
| 5012 | common /deriv/ gradan
|
|---|
| 5013 | common /epar_i/ ihbty
|
|---|
| 5014 | common /pdb_c/ chnp,rsnmp,rsidp,atnmp
|
|---|
| 5015 | common /pnt/ npnt
|
|---|
| 5016 | common /mol_c/ nmml
|
|---|
| 5017 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 5018 | common /pdb_r/ xatp,yatp,zatp
|
|---|
| 5019 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 5020 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 5021 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 5022 | common /var_l/ fxvr
|
|---|
| 5023 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 5024 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 5025 | common /counter/ enysolct
|
|---|
| 5026 | common /var_c/ nmvr
|
|---|
| 5027 | common /bounds/ boxsize
|
|---|
| 5028 | common /commonrandom/ seed
|
|---|
| 5029 | common /zimme/ zimm
|
|---|
| 5030 | common /isolty/ itysol,isolscl
|
|---|
| 5031 | common /abgncor/ rsstrg
|
|---|
| 5032 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 5033 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 5034 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 5035 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 5036 | common /bet/ beta
|
|---|
| 5037 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 5038 | end subroutine regul
|
|---|
| 5039 | subroutine sgrnd(seed) ! in :smmp:twister.f
|
|---|
| 5040 | integer :: seed
|
|---|
| 5041 | integer :: mti
|
|---|
| 5042 | integer dimension(624) :: mt
|
|---|
| 5043 | common /myblock/ mti,mt
|
|---|
| 5044 | end subroutine sgrnd
|
|---|
| 5045 | block data twbloks ! in :smmp:twister.f
|
|---|
| 5046 | integer optional,depend(n1) :: mti=625
|
|---|
| 5047 | integer dimension(624) :: mt
|
|---|
| 5048 | integer parameter,optional :: n1=625
|
|---|
| 5049 | integer parameter,optional :: n=624
|
|---|
| 5050 | common /myblock/ mti,mt
|
|---|
| 5051 | end block data twbloks
|
|---|
| 5052 | subroutine init_lund ! in :smmp:bgs.f
|
|---|
| 5053 | real*8 :: vdvol
|
|---|
| 5054 | real*8 :: asa
|
|---|
| 5055 | real*8 :: asap
|
|---|
| 5056 | real*8 :: asah
|
|---|
| 5057 | integer :: bgsnvar
|
|---|
| 5058 | integer dimension(8) :: iph
|
|---|
| 5059 | real*8 dimension(2600) :: cgat
|
|---|
| 5060 | real*8 dimension(2600) :: xbaat
|
|---|
| 5061 | real*8 dimension(2600) :: ybaat
|
|---|
| 5062 | real*8 dimension(2600) :: zbaat
|
|---|
| 5063 | real*8 dimension(2600) :: baat
|
|---|
| 5064 | real*8 dimension(2600) :: snbaat
|
|---|
| 5065 | real*8 dimension(2600) :: csbaat
|
|---|
| 5066 | real*8 dimension(2600) :: xtoat
|
|---|
| 5067 | real*8 dimension(2600) :: ytoat
|
|---|
| 5068 | real*8 dimension(2600) :: ztoat
|
|---|
| 5069 | real*8 dimension(2600) :: toat
|
|---|
| 5070 | real*8 dimension(2600) :: sntoat
|
|---|
| 5071 | real*8 dimension(2600) :: cstoat
|
|---|
| 5072 | real*8 dimension(2600) :: blat
|
|---|
| 5073 | real*8 dimension(2602) :: xat
|
|---|
| 5074 | real*8 dimension(2602) :: yat
|
|---|
| 5075 | real*8 dimension(2602) :: zat
|
|---|
| 5076 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 5077 | integer*4 dimension(100) :: ind_alf
|
|---|
| 5078 | logical dimension(18) :: do_s
|
|---|
| 5079 | logical dimension(18) :: ac_s
|
|---|
| 5080 | character dimension(500,4) :: nmrt
|
|---|
| 5081 | character dimension(1000,3) :: nmvrrt
|
|---|
| 5082 | integer*4 :: nvr
|
|---|
| 5083 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 5084 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 5085 | real*8 dimension(100) :: surfres
|
|---|
| 5086 | integer*4 :: ntyhb
|
|---|
| 5087 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 5088 | integer*4 dimension(100) :: nutyhb
|
|---|
| 5089 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 5090 | character dimension(4,2600) :: nmat
|
|---|
| 5091 | integer*4 :: lunlib
|
|---|
| 5092 | integer*4 :: lunseq
|
|---|
| 5093 | integer*4 :: lunchg
|
|---|
| 5094 | integer*4 :: lunvar
|
|---|
| 5095 | integer*4 :: lunrst
|
|---|
| 5096 | logical dimension(800) :: isrfvr
|
|---|
| 5097 | real*8 dimension(500) :: pbrt
|
|---|
| 5098 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 5099 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 5100 | integer*4 dimension(2600) :: ityat
|
|---|
| 5101 | integer*4 dimension(2600) :: iowat
|
|---|
| 5102 | integer*4 dimension(2600) :: iyowat
|
|---|
| 5103 | integer*4 dimension(2600) :: nbdat
|
|---|
| 5104 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 5105 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 5106 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 5107 | real*8 :: ehm
|
|---|
| 5108 | real*8 dimension(18) :: atpl
|
|---|
| 5109 | real*8 dimension(18) :: efel
|
|---|
| 5110 | real*8 dimension(18) :: emin
|
|---|
| 5111 | real*8 dimension(18) :: rmin
|
|---|
| 5112 | real*8 dimension(4,6) :: chb_s
|
|---|
| 5113 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 5114 | real*8 dimension(19) :: e0to_s
|
|---|
| 5115 | real*8 dimension(19) :: sgto_s
|
|---|
| 5116 | real*8 dimension(19) :: rnto_s
|
|---|
| 5117 | real*8 :: eps_s
|
|---|
| 5118 | real*8 dimension(2000,3) :: spoint
|
|---|
| 5119 | logical dimension(18) :: do_f
|
|---|
| 5120 | logical dimension(18) :: ac_f
|
|---|
| 5121 | character*80 :: reslib
|
|---|
| 5122 | character*80 :: seqfil
|
|---|
| 5123 | character*80 :: chgfil
|
|---|
| 5124 | character*80 :: varfil
|
|---|
| 5125 | character*80 :: rstfil
|
|---|
| 5126 | integer*4 :: ntlml
|
|---|
| 5127 | integer*4 dimension(10) :: irsml1
|
|---|
| 5128 | integer*4 dimension(10) :: irsml2
|
|---|
| 5129 | integer*4 dimension(10) :: ivrml1
|
|---|
| 5130 | integer*4 dimension(10) :: nvrml
|
|---|
| 5131 | integer*4 dimension(10) :: imsml1
|
|---|
| 5132 | integer*4 dimension(10) :: nmsml
|
|---|
| 5133 | integer*4 dimension(10) :: iadml1
|
|---|
| 5134 | integer*4 dimension(10) :: nadml
|
|---|
| 5135 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 5136 | integer*4 dimension(2600) :: ixatp
|
|---|
| 5137 | integer*4 :: ireg
|
|---|
| 5138 | real*8 dimension(100) :: blath
|
|---|
| 5139 | real*8 dimension(100) :: baath
|
|---|
| 5140 | real*8 dimension(100) :: toath
|
|---|
| 5141 | real*8 dimension(100) :: cgath
|
|---|
| 5142 | integer*4 dimension(100,100) :: iref
|
|---|
| 5143 | integer*4 :: nci
|
|---|
| 5144 | logical :: flex
|
|---|
| 5145 | logical :: tesgrd
|
|---|
| 5146 | logical :: sh2
|
|---|
| 5147 | logical :: epsd
|
|---|
| 5148 | integer*4 :: ientyp
|
|---|
| 5149 | real*8 :: rgyh
|
|---|
| 5150 | real*8 :: rgyp
|
|---|
| 5151 | double precision :: abgs
|
|---|
| 5152 | double precision :: bbgs
|
|---|
| 5153 | double precision dimension(8) :: dph
|
|---|
| 5154 | integer dimension(100) :: bgsvar
|
|---|
| 5155 | integer*4 :: idloa
|
|---|
| 5156 | integer*4 :: idloz
|
|---|
| 5157 | integer*4 :: idupa
|
|---|
| 5158 | integer*4 :: idupz
|
|---|
| 5159 | integer :: myrank
|
|---|
| 5160 | integer :: no
|
|---|
| 5161 | integer :: my_mpi_comm
|
|---|
| 5162 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 5163 | character dimension(100,4) :: nmath
|
|---|
| 5164 | character dimension(100,3) :: nmvrh
|
|---|
| 5165 | integer*4 dimension(100) :: ityath
|
|---|
| 5166 | integer*4 dimension(100) :: iowath
|
|---|
| 5167 | integer*4 dimension(100) :: iyowath
|
|---|
| 5168 | integer*4 dimension(100) :: nbdath
|
|---|
| 5169 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 5170 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 5171 | integer*4 dimension(100) :: ityvrh
|
|---|
| 5172 | integer*4 dimension(100) :: iclvrh
|
|---|
| 5173 | integer*4 dimension(100) :: iatvrh
|
|---|
| 5174 | character dimension(100,4) :: seq
|
|---|
| 5175 | real*8 dimension(2600) :: rvdw
|
|---|
| 5176 | real*8 dimension(2600) :: sigma
|
|---|
| 5177 | real*8 dimension(2600,3) :: gradan
|
|---|
| 5178 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 5179 | double precision :: kbias
|
|---|
| 5180 | double precision :: epshb1
|
|---|
| 5181 | double precision :: epshb2
|
|---|
| 5182 | double precision :: powa
|
|---|
| 5183 | double precision :: powb
|
|---|
| 5184 | double precision :: sighb
|
|---|
| 5185 | double precision :: cthb
|
|---|
| 5186 | double precision :: cthb2
|
|---|
| 5187 | double precision :: alhb
|
|---|
| 5188 | double precision :: blhb
|
|---|
| 5189 | double precision :: sighb2
|
|---|
| 5190 | double precision :: cdon
|
|---|
| 5191 | double precision :: cacc
|
|---|
| 5192 | double precision :: casc
|
|---|
| 5193 | integer*4 dimension(100,6) :: ihpat
|
|---|
| 5194 | integer*4 dimension(100) :: nhpat
|
|---|
| 5195 | double precision dimension(3 * 3) :: hpstrg
|
|---|
| 5196 | double precision :: exvk
|
|---|
| 5197 | double precision :: exvcut
|
|---|
| 5198 | double precision :: exvcut2
|
|---|
| 5199 | integer*4 dimension(40 + 41,2600) :: matcon
|
|---|
| 5200 | double precision dimension(18) :: sigsa
|
|---|
| 5201 | double precision dimension(18,18) :: sig2lcp
|
|---|
| 5202 | double precision dimension(18,18) :: asalcp
|
|---|
| 5203 | double precision dimension(18,18) :: bsalcp
|
|---|
| 5204 | integer*4 dimension(5000) :: lcp1
|
|---|
| 5205 | integer*4 dimension(5000) :: lcp2
|
|---|
| 5206 | integer*4 dimension(10) :: ilpst
|
|---|
| 5207 | integer*4 dimension(10) :: ilpnd
|
|---|
| 5208 | double precision :: exvlam
|
|---|
| 5209 | double precision :: exvcutg
|
|---|
| 5210 | double precision :: exvcutg2
|
|---|
| 5211 | double precision dimension(18,18) :: sig2exv
|
|---|
| 5212 | double precision dimension(18,18) :: asaexv
|
|---|
| 5213 | double precision dimension(18,18) :: bsaexv
|
|---|
| 5214 | integer*4 :: npnt
|
|---|
| 5215 | character dimension(10,80) :: nmml
|
|---|
| 5216 | real*8 dimension(18,18) :: cij
|
|---|
| 5217 | real*8 dimension(18,18) :: aij
|
|---|
| 5218 | real*8 dimension(18,18) :: a14
|
|---|
| 5219 | real*8 dimension(18,18) :: chb
|
|---|
| 5220 | real*8 dimension(18,18) :: ahb
|
|---|
| 5221 | real*8 dimension(19) :: e0to
|
|---|
| 5222 | real*8 dimension(19) :: sgto
|
|---|
| 5223 | real*8 dimension(19) :: rnto
|
|---|
| 5224 | real*8 dimension(19) :: esnto
|
|---|
| 5225 | real*8 :: conv
|
|---|
| 5226 | real*8 :: plt
|
|---|
| 5227 | real*8 :: slp
|
|---|
| 5228 | real*8 :: cohb
|
|---|
| 5229 | integer*4 dimension(100) :: iatrs1
|
|---|
| 5230 | integer*4 dimension(100) :: iatrs2
|
|---|
| 5231 | integer*4 dimension(100) :: ixatrs
|
|---|
| 5232 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 5233 | integer*4 dimension(100) :: nvrrs
|
|---|
| 5234 | integer*4 :: ntlrt
|
|---|
| 5235 | integer*4 :: ntlsu
|
|---|
| 5236 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 5237 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 5238 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 5239 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 5240 | integer*4 dimension(800) :: nrtsu
|
|---|
| 5241 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 5242 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 5243 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 5244 | real*8 dimension(3,10) :: rfpt
|
|---|
| 5245 | real*8 dimension(6,10) :: gbpr
|
|---|
| 5246 | real*8 dimension(3,10) :: xrfax
|
|---|
| 5247 | real*8 dimension(3,10) :: yrfax
|
|---|
| 5248 | real*8 dimension(3,10) :: zrfax
|
|---|
| 5249 | integer*4 dimension(100) :: in
|
|---|
| 5250 | integer*4 dimension(100) :: ica
|
|---|
| 5251 | integer*4 dimension(100) :: ic
|
|---|
| 5252 | integer*4 dimension(800) :: mlvr
|
|---|
| 5253 | integer*4 dimension(100) :: iphi
|
|---|
| 5254 | integer*4 dimension(100) :: ipsi
|
|---|
| 5255 | logical dimension(800) :: fxvr
|
|---|
| 5256 | real*8 :: eyel
|
|---|
| 5257 | real*8 :: eyvw
|
|---|
| 5258 | real*8 :: eyhb
|
|---|
| 5259 | real*8 :: eyvr
|
|---|
| 5260 | real*8 :: eysm
|
|---|
| 5261 | real*8 :: eysl
|
|---|
| 5262 | real*8 :: eyrg
|
|---|
| 5263 | real*8 :: eyslh
|
|---|
| 5264 | real*8 :: eyslp
|
|---|
| 5265 | real*8 :: eyab
|
|---|
| 5266 | real*8 :: eysmi
|
|---|
| 5267 | real*8 :: eyhbi
|
|---|
| 5268 | real*8 :: eyeli
|
|---|
| 5269 | real*8 :: eyvwi
|
|---|
| 5270 | real*8 dimension(800) :: gdeyvr
|
|---|
| 5271 | real*8 dimension(800) :: gdeyrg
|
|---|
| 5272 | real*8 dimension(800) :: gdeysl
|
|---|
| 5273 | real*8 dimension(60) :: gdeygb
|
|---|
| 5274 | real*8 :: wtey
|
|---|
| 5275 | real*8 :: wtrg
|
|---|
| 5276 | integer*4 dimension(800) :: iatvr
|
|---|
| 5277 | integer*4 dimension(800) :: ityvr
|
|---|
| 5278 | integer*4 dimension(800) :: iclvr
|
|---|
| 5279 | integer*4 dimension(800) :: iorvr
|
|---|
| 5280 | integer*4 dimension(800) :: imsvr1
|
|---|
| 5281 | integer*4 dimension(800) :: imsvr2
|
|---|
| 5282 | integer*4 dimension(2400) :: latms1
|
|---|
| 5283 | integer*4 dimension(2400) :: latms2
|
|---|
| 5284 | integer*4 dimension(800) :: iadvr1
|
|---|
| 5285 | integer*4 dimension(800) :: iadvr2
|
|---|
| 5286 | integer*4 dimension(800) :: ladvr
|
|---|
| 5287 | integer*4 dimension(800) :: idvr
|
|---|
| 5288 | integer :: enysolct
|
|---|
| 5289 | character dimension(3,800) :: nmvr
|
|---|
| 5290 | real*8 :: boxsize
|
|---|
| 5291 | integer :: seed
|
|---|
| 5292 | character*100 :: zimm
|
|---|
| 5293 | integer*4 :: itysol
|
|---|
| 5294 | logical :: isolscl
|
|---|
| 5295 | real*8 dimension(100) :: rsstrg
|
|---|
| 5296 | character dimension(35,4) :: rsnmcd
|
|---|
| 5297 | character dimension(35) :: onltcd
|
|---|
| 5298 | logical :: rndord
|
|---|
| 5299 | integer :: upchswitch
|
|---|
| 5300 | double precision :: bgsprob
|
|---|
| 5301 | integer*4 dimension(10) :: nvwml
|
|---|
| 5302 | integer*4 dimension(10) :: ivwml1
|
|---|
| 5303 | integer*4 dimension(10) :: n14ml
|
|---|
| 5304 | integer*4 dimension(10) :: i14ml1
|
|---|
| 5305 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 5306 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 5307 | integer*4 dimension(2600) :: i14at1
|
|---|
| 5308 | integer*4 dimension(2600) :: i14at2
|
|---|
| 5309 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 5310 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 5311 | integer*4 dimension(10400) :: l14at
|
|---|
| 5312 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 5313 | integer*4 dimension(10400) :: ixat14
|
|---|
| 5314 | real*8 dimension(800) :: olvlvr
|
|---|
| 5315 | real*8 dimension(800) :: vlvr
|
|---|
| 5316 | real*8 dimension(800) :: axvr
|
|---|
| 5317 | real*8 :: beta
|
|---|
| 5318 | real*8 dimension(18,18) :: c_f
|
|---|
| 5319 | real*8 dimension(18,18) :: a_f
|
|---|
| 5320 | real*8 dimension(4,6) :: chb_f
|
|---|
| 5321 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 5322 | real*8 dimension(19) :: e0to_f
|
|---|
| 5323 | real*8 dimension(19) :: sgto_f
|
|---|
| 5324 | real*8 dimension(19) :: rnto_f
|
|---|
| 5325 | real*8 :: plt_f
|
|---|
| 5326 | real*8 :: slp_f
|
|---|
| 5327 | real*8 :: cohb_f
|
|---|
| 5328 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 5329 | common /bgs_i/ bgsnvar,iph
|
|---|
| 5330 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 5331 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 5332 | common /sche_l/ do_s,ac_s
|
|---|
| 5333 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 5334 | common /mol_par/ nvr
|
|---|
| 5335 | common /sol/ coef_sl,rad_vdw
|
|---|
| 5336 | common /ressurf/ surfres
|
|---|
| 5337 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 5338 | common /atm_c/ nmat
|
|---|
| 5339 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 5340 | common /refstr/ isrfvr
|
|---|
| 5341 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 5342 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 5343 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 5344 | common /tes/ spoint
|
|---|
| 5345 | common /flex_l/ do_f,ac_f
|
|---|
| 5346 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 5347 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 5348 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 5349 | common /jref/ iref,nci
|
|---|
| 5350 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 5351 | common /rgy/ rgyh,rgyp
|
|---|
| 5352 | common /bgs_r/ abgs,bbgs,dph,bgsvar
|
|---|
| 5353 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 5354 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 5355 | common /help_c/ nmath,nmvrh
|
|---|
| 5356 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 5357 | common /res_c/ seq
|
|---|
| 5358 | common /solvent/ rvdw,sigma
|
|---|
| 5359 | common /deriv/ gradan
|
|---|
| 5360 | common /epar_i/ ihbty
|
|---|
| 5361 | common /lundff/ kbias,epshb1,epshb2,powa,powb,sighb,cthb,cthb2,alhb,blhb,sighb2,cdon,cacc,casc,ihpat,nhpat,hpstrg,exvk,exvcut,exvcut2,matcon,sigsa,sig2lcp,asalcp,bsalcp,lcp1,lcp2,ilpst,ilpnd,exvlam,exvcutg,exvcutg2,sig2exv,asaexv,bsaexv
|
|---|
| 5362 | common /pnt/ npnt
|
|---|
| 5363 | common /mol_c/ nmml
|
|---|
| 5364 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 5365 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 5366 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 5367 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 5368 | common /lundds/ in,ica,ic,mlvr,iphi,ipsi
|
|---|
| 5369 | common /var_l/ fxvr
|
|---|
| 5370 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 5371 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 5372 | common /counter/ enysolct
|
|---|
| 5373 | common /var_c/ nmvr
|
|---|
| 5374 | common /bounds/ boxsize
|
|---|
| 5375 | common /commonrandom/ seed
|
|---|
| 5376 | common /zimme/ zimm
|
|---|
| 5377 | common /isolty/ itysol,isolscl
|
|---|
| 5378 | common /abgncor/ rsstrg
|
|---|
| 5379 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 5380 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 5381 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 5382 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 5383 | common /bet/ beta
|
|---|
| 5384 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 5385 | end subroutine init_lund
|
|---|
| 5386 | module multicanonical ! in :smmp:mulcan_par_mod.f90
|
|---|
| 5387 | real*8 private :: ebin
|
|---|
| 5388 | real*8 private :: beta
|
|---|
| 5389 | real*8 allocatable,private,dimension(:) :: b
|
|---|
| 5390 | real*8 private :: xmax
|
|---|
| 5391 | real*8 private :: xmin
|
|---|
| 5392 | real*8 allocatable,private,dimension(:) :: alpha
|
|---|
| 5393 | subroutine mulcan_par(nsweep,nup,temp,kmin,kmax,binwidth,l_iter) ! in :smmp:mulcan_par_mod.f90:multicanonical
|
|---|
| 5394 | integer intent(in) :: nsweep
|
|---|
| 5395 | integer intent(in) :: nup
|
|---|
| 5396 | real*8 intent(in) :: temp
|
|---|
| 5397 | integer intent(in) :: kmin
|
|---|
| 5398 | integer intent(in) :: kmax
|
|---|
| 5399 | real*8 intent(in) :: binwidth
|
|---|
| 5400 | logical intent(in) :: l_iter
|
|---|
| 5401 | real*8 :: vdvol
|
|---|
| 5402 | real*8 :: asa
|
|---|
| 5403 | real*8 :: asap
|
|---|
| 5404 | real*8 :: asah
|
|---|
| 5405 | real*8 dimension(2600) :: cgat
|
|---|
| 5406 | real*8 dimension(2600) :: xbaat
|
|---|
| 5407 | real*8 dimension(2600) :: ybaat
|
|---|
| 5408 | real*8 dimension(2600) :: zbaat
|
|---|
| 5409 | real*8 dimension(2600) :: baat
|
|---|
| 5410 | real*8 dimension(2600) :: snbaat
|
|---|
| 5411 | real*8 dimension(2600) :: csbaat
|
|---|
| 5412 | real*8 dimension(2600) :: xtoat
|
|---|
| 5413 | real*8 dimension(2600) :: ytoat
|
|---|
| 5414 | real*8 dimension(2600) :: ztoat
|
|---|
| 5415 | real*8 dimension(2600) :: toat
|
|---|
| 5416 | real*8 dimension(2600) :: sntoat
|
|---|
| 5417 | real*8 dimension(2600) :: cstoat
|
|---|
| 5418 | real*8 dimension(2600) :: blat
|
|---|
| 5419 | real*8 dimension(2602) :: xat
|
|---|
| 5420 | real*8 dimension(2602) :: yat
|
|---|
| 5421 | real*8 dimension(2602) :: zat
|
|---|
| 5422 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 5423 | integer*4 dimension(100) :: ind_alf
|
|---|
| 5424 | logical dimension(18) :: do_s
|
|---|
| 5425 | logical dimension(18) :: ac_s
|
|---|
| 5426 | character dimension(500,4) :: nmrt
|
|---|
| 5427 | character dimension(1000,3) :: nmvrrt
|
|---|
| 5428 | integer*4 :: nvr
|
|---|
| 5429 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 5430 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 5431 | real*8 dimension(100) :: surfres
|
|---|
| 5432 | integer*4 :: ntyhb
|
|---|
| 5433 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 5434 | integer*4 dimension(100) :: nutyhb
|
|---|
| 5435 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 5436 | character dimension(4,2600) :: nmat
|
|---|
| 5437 | integer*4 :: lunlib
|
|---|
| 5438 | integer*4 :: lunseq
|
|---|
| 5439 | integer*4 :: lunchg
|
|---|
| 5440 | integer*4 :: lunvar
|
|---|
| 5441 | integer*4 :: lunrst
|
|---|
| 5442 | logical dimension(800) :: isrfvr
|
|---|
| 5443 | real*8 dimension(500) :: pbrt
|
|---|
| 5444 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 5445 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 5446 | integer*4 dimension(2600) :: ityat
|
|---|
| 5447 | integer*4 dimension(2600) :: iowat
|
|---|
| 5448 | integer*4 dimension(2600) :: iyowat
|
|---|
| 5449 | integer*4 dimension(2600) :: nbdat
|
|---|
| 5450 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 5451 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 5452 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 5453 | real*8 :: ehm
|
|---|
| 5454 | real*8 dimension(18) :: atpl
|
|---|
| 5455 | real*8 dimension(18) :: efel
|
|---|
| 5456 | real*8 dimension(18) :: emin
|
|---|
| 5457 | real*8 dimension(18) :: rmin
|
|---|
| 5458 | real*8 dimension(4,6) :: chb_s
|
|---|
| 5459 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 5460 | real*8 dimension(19) :: e0to_s
|
|---|
| 5461 | real*8 dimension(19) :: sgto_s
|
|---|
| 5462 | real*8 dimension(19) :: rnto_s
|
|---|
| 5463 | real*8 :: eps_s
|
|---|
| 5464 | real*8 dimension(2000,3) :: spoint
|
|---|
| 5465 | logical dimension(18) :: do_f
|
|---|
| 5466 | logical dimension(18) :: ac_f
|
|---|
| 5467 | character*80 :: reslib
|
|---|
| 5468 | character*80 :: seqfil
|
|---|
| 5469 | character*80 :: chgfil
|
|---|
| 5470 | character*80 :: varfil
|
|---|
| 5471 | character*80 :: rstfil
|
|---|
| 5472 | integer*4 :: ntlml
|
|---|
| 5473 | integer*4 dimension(10) :: irsml1
|
|---|
| 5474 | integer*4 dimension(10) :: irsml2
|
|---|
| 5475 | integer*4 dimension(10) :: ivrml1
|
|---|
| 5476 | integer*4 dimension(10) :: nvrml
|
|---|
| 5477 | integer*4 dimension(10) :: imsml1
|
|---|
| 5478 | integer*4 dimension(10) :: nmsml
|
|---|
| 5479 | integer*4 dimension(10) :: iadml1
|
|---|
| 5480 | integer*4 dimension(10) :: nadml
|
|---|
| 5481 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 5482 | integer*4 dimension(2600) :: ixatp
|
|---|
| 5483 | integer*4 :: ireg
|
|---|
| 5484 | real*8 dimension(100) :: blath
|
|---|
| 5485 | real*8 dimension(100) :: baath
|
|---|
| 5486 | real*8 dimension(100) :: toath
|
|---|
| 5487 | real*8 dimension(100) :: cgath
|
|---|
| 5488 | integer*4 dimension(100,100) :: iref
|
|---|
| 5489 | integer*4 :: nci
|
|---|
| 5490 | logical :: flex
|
|---|
| 5491 | logical :: tesgrd
|
|---|
| 5492 | logical :: sh2
|
|---|
| 5493 | logical :: epsd
|
|---|
| 5494 | integer*4 :: ientyp
|
|---|
| 5495 | real*8 :: rgyh
|
|---|
| 5496 | real*8 :: rgyp
|
|---|
| 5497 | integer*4 :: idloa
|
|---|
| 5498 | integer*4 :: idloz
|
|---|
| 5499 | integer*4 :: idupa
|
|---|
| 5500 | integer*4 :: idupz
|
|---|
| 5501 | integer :: myrank
|
|---|
| 5502 | integer :: no
|
|---|
| 5503 | integer :: my_mpi_comm
|
|---|
| 5504 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 5505 | character dimension(100,4) :: nmath
|
|---|
| 5506 | character dimension(100,3) :: nmvrh
|
|---|
| 5507 | integer*4 dimension(100) :: ityath
|
|---|
| 5508 | integer*4 dimension(100) :: iowath
|
|---|
| 5509 | integer*4 dimension(100) :: iyowath
|
|---|
| 5510 | integer*4 dimension(100) :: nbdath
|
|---|
| 5511 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 5512 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 5513 | integer*4 dimension(100) :: ityvrh
|
|---|
| 5514 | integer*4 dimension(100) :: iclvrh
|
|---|
| 5515 | integer*4 dimension(100) :: iatvrh
|
|---|
| 5516 | character dimension(100,4) :: seq
|
|---|
| 5517 | real*8 dimension(2600) :: rvdw
|
|---|
| 5518 | real*8 dimension(2600) :: sigma
|
|---|
| 5519 | real*8 dimension(2600,3) :: gradan
|
|---|
| 5520 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 5521 | integer*4 :: npnt
|
|---|
| 5522 | character dimension(10,80) :: nmml
|
|---|
| 5523 | real*8 dimension(18,18) :: cij
|
|---|
| 5524 | real*8 dimension(18,18) :: aij
|
|---|
| 5525 | real*8 dimension(18,18) :: a14
|
|---|
| 5526 | real*8 dimension(18,18) :: chb
|
|---|
| 5527 | real*8 dimension(18,18) :: ahb
|
|---|
| 5528 | real*8 dimension(19) :: e0to
|
|---|
| 5529 | real*8 dimension(19) :: sgto
|
|---|
| 5530 | real*8 dimension(19) :: rnto
|
|---|
| 5531 | real*8 dimension(19) :: esnto
|
|---|
| 5532 | real*8 :: conv
|
|---|
| 5533 | real*8 :: plt
|
|---|
| 5534 | real*8 :: slp
|
|---|
| 5535 | real*8 :: cohb
|
|---|
| 5536 | integer*4 dimension(100) :: iatrs1
|
|---|
| 5537 | integer*4 dimension(100) :: iatrs2
|
|---|
| 5538 | integer*4 dimension(100) :: ixatrs
|
|---|
| 5539 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 5540 | integer*4 dimension(100) :: nvrrs
|
|---|
| 5541 | integer*4 :: ntlrt
|
|---|
| 5542 | integer*4 :: ntlsu
|
|---|
| 5543 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 5544 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 5545 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 5546 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 5547 | integer*4 dimension(800) :: nrtsu
|
|---|
| 5548 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 5549 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 5550 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 5551 | real*8 dimension(3,10) :: rfpt
|
|---|
| 5552 | real*8 dimension(6,10) :: gbpr
|
|---|
| 5553 | real*8 dimension(3,10) :: xrfax
|
|---|
| 5554 | real*8 dimension(3,10) :: yrfax
|
|---|
| 5555 | real*8 dimension(3,10) :: zrfax
|
|---|
| 5556 | logical dimension(800) :: fxvr
|
|---|
| 5557 | real*8 :: eyel
|
|---|
| 5558 | real*8 :: eyvw
|
|---|
| 5559 | real*8 :: eyhb
|
|---|
| 5560 | real*8 :: eyvr
|
|---|
| 5561 | real*8 :: eysm
|
|---|
| 5562 | real*8 :: eysl
|
|---|
| 5563 | real*8 :: eyrg
|
|---|
| 5564 | real*8 :: eyslh
|
|---|
| 5565 | real*8 :: eyslp
|
|---|
| 5566 | real*8 :: eyab
|
|---|
| 5567 | real*8 :: eysmi
|
|---|
| 5568 | real*8 :: eyhbi
|
|---|
| 5569 | real*8 :: eyeli
|
|---|
| 5570 | real*8 :: eyvwi
|
|---|
| 5571 | real*8 dimension(800) :: gdeyvr
|
|---|
| 5572 | real*8 dimension(800) :: gdeyrg
|
|---|
| 5573 | real*8 dimension(800) :: gdeysl
|
|---|
| 5574 | real*8 dimension(60) :: gdeygb
|
|---|
| 5575 | real*8 :: wtey
|
|---|
| 5576 | real*8 :: wtrg
|
|---|
| 5577 | integer*4 dimension(800) :: iatvr
|
|---|
| 5578 | integer*4 dimension(800) :: ityvr
|
|---|
| 5579 | integer*4 dimension(800) :: iclvr
|
|---|
| 5580 | integer*4 dimension(800) :: iorvr
|
|---|
| 5581 | integer*4 dimension(800) :: imsvr1
|
|---|
| 5582 | integer*4 dimension(800) :: imsvr2
|
|---|
| 5583 | integer*4 dimension(2400) :: latms1
|
|---|
| 5584 | integer*4 dimension(2400) :: latms2
|
|---|
| 5585 | integer*4 dimension(800) :: iadvr1
|
|---|
| 5586 | integer*4 dimension(800) :: iadvr2
|
|---|
| 5587 | integer*4 dimension(800) :: ladvr
|
|---|
| 5588 | integer*4 dimension(800) :: idvr
|
|---|
| 5589 | integer :: enysolct
|
|---|
| 5590 | character dimension(3,800) :: nmvr
|
|---|
| 5591 | real*8 :: boxsize
|
|---|
| 5592 | integer :: seed
|
|---|
| 5593 | character*100 :: zimm
|
|---|
| 5594 | integer*4 :: itysol
|
|---|
| 5595 | logical :: isolscl
|
|---|
| 5596 | real*8 dimension(100) :: rsstrg
|
|---|
| 5597 | character dimension(35,4) :: rsnmcd
|
|---|
| 5598 | character dimension(35) :: onltcd
|
|---|
| 5599 | logical :: rndord
|
|---|
| 5600 | integer :: upchswitch
|
|---|
| 5601 | double precision :: bgsprob
|
|---|
| 5602 | integer*4 dimension(10) :: nvwml
|
|---|
| 5603 | integer*4 dimension(10) :: ivwml1
|
|---|
| 5604 | integer*4 dimension(10) :: n14ml
|
|---|
| 5605 | integer*4 dimension(10) :: i14ml1
|
|---|
| 5606 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 5607 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 5608 | integer*4 dimension(2600) :: i14at1
|
|---|
| 5609 | integer*4 dimension(2600) :: i14at2
|
|---|
| 5610 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 5611 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 5612 | integer*4 dimension(10400) :: l14at
|
|---|
| 5613 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 5614 | integer*4 dimension(10400) :: ixat14
|
|---|
| 5615 | real*8 dimension(800) :: olvlvr
|
|---|
| 5616 | real*8 dimension(800) :: vlvr
|
|---|
| 5617 | real*8 dimension(800) :: axvr
|
|---|
| 5618 | real*8 :: beta
|
|---|
| 5619 | real*8 dimension(18,18) :: c_f
|
|---|
| 5620 | real*8 dimension(18,18) :: a_f
|
|---|
| 5621 | real*8 dimension(4,6) :: chb_f
|
|---|
| 5622 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 5623 | real*8 dimension(19) :: e0to_f
|
|---|
| 5624 | real*8 dimension(19) :: sgto_f
|
|---|
| 5625 | real*8 dimension(19) :: rnto_f
|
|---|
| 5626 | real*8 :: plt_f
|
|---|
| 5627 | real*8 :: slp_f
|
|---|
| 5628 | real*8 :: cohb_f
|
|---|
| 5629 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 5630 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 5631 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 5632 | common /sche_l/ do_s,ac_s
|
|---|
| 5633 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 5634 | common /mol_par/ nvr
|
|---|
| 5635 | common /sol/ coef_sl,rad_vdw
|
|---|
| 5636 | common /ressurf/ surfres
|
|---|
| 5637 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 5638 | common /atm_c/ nmat
|
|---|
| 5639 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 5640 | common /refstr/ isrfvr
|
|---|
| 5641 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 5642 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 5643 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 5644 | common /tes/ spoint
|
|---|
| 5645 | common /flex_l/ do_f,ac_f
|
|---|
| 5646 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 5647 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 5648 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 5649 | common /jref/ iref,nci
|
|---|
| 5650 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 5651 | common /rgy/ rgyh,rgyp
|
|---|
| 5652 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 5653 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 5654 | common /help_c/ nmath,nmvrh
|
|---|
| 5655 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 5656 | common /res_c/ seq
|
|---|
| 5657 | common /solvent/ rvdw,sigma
|
|---|
| 5658 | common /deriv/ gradan
|
|---|
| 5659 | common /epar_i/ ihbty
|
|---|
| 5660 | common /pnt/ npnt
|
|---|
| 5661 | common /mol_c/ nmml
|
|---|
| 5662 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 5663 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 5664 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 5665 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 5666 | common /var_l/ fxvr
|
|---|
| 5667 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 5668 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 5669 | common /counter/ enysolct
|
|---|
| 5670 | common /var_c/ nmvr
|
|---|
| 5671 | common /bounds/ boxsize
|
|---|
| 5672 | common /commonrandom/ seed
|
|---|
| 5673 | common /zimme/ zimm
|
|---|
| 5674 | common /isolty/ itysol,isolscl
|
|---|
| 5675 | common /abgncor/ rsstrg
|
|---|
| 5676 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 5677 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 5678 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 5679 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 5680 | common /bet/ beta
|
|---|
| 5681 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 5682 | end subroutine mulcan_par
|
|---|
| 5683 | subroutine mulcan_sim(nequi,nsweep,nmes,nsave,kmin,kmax,binwidth,restart) ! in :smmp:mulcan_par_mod.f90:multicanonical
|
|---|
| 5684 | integer intent(in) :: nequi
|
|---|
| 5685 | integer intent(in) :: nsweep
|
|---|
| 5686 | integer intent(in) :: nmes
|
|---|
| 5687 | integer intent(in) :: nsave
|
|---|
| 5688 | integer intent(in) :: kmin
|
|---|
| 5689 | integer intent(in) :: kmax
|
|---|
| 5690 | real*8 intent(in) :: binwidth
|
|---|
| 5691 | logical intent(in) :: restart
|
|---|
| 5692 | real*8 :: vdvol
|
|---|
| 5693 | real*8 :: asa
|
|---|
| 5694 | real*8 :: asap
|
|---|
| 5695 | real*8 :: asah
|
|---|
| 5696 | real*8 dimension(2600) :: cgat
|
|---|
| 5697 | real*8 dimension(2600) :: xbaat
|
|---|
| 5698 | real*8 dimension(2600) :: ybaat
|
|---|
| 5699 | real*8 dimension(2600) :: zbaat
|
|---|
| 5700 | real*8 dimension(2600) :: baat
|
|---|
| 5701 | real*8 dimension(2600) :: snbaat
|
|---|
| 5702 | real*8 dimension(2600) :: csbaat
|
|---|
| 5703 | real*8 dimension(2600) :: xtoat
|
|---|
| 5704 | real*8 dimension(2600) :: ytoat
|
|---|
| 5705 | real*8 dimension(2600) :: ztoat
|
|---|
| 5706 | real*8 dimension(2600) :: toat
|
|---|
| 5707 | real*8 dimension(2600) :: sntoat
|
|---|
| 5708 | real*8 dimension(2600) :: cstoat
|
|---|
| 5709 | real*8 dimension(2600) :: blat
|
|---|
| 5710 | real*8 dimension(2602) :: xat
|
|---|
| 5711 | real*8 dimension(2602) :: yat
|
|---|
| 5712 | real*8 dimension(2602) :: zat
|
|---|
| 5713 | integer*4 dimension(100,100) :: ijcont
|
|---|
| 5714 | integer*4 dimension(100) :: ind_alf
|
|---|
| 5715 | logical dimension(18) :: do_s
|
|---|
| 5716 | logical dimension(18) :: ac_s
|
|---|
| 5717 | character dimension(500,4) :: nmrt
|
|---|
| 5718 | character dimension(1000,3) :: nmvrrt
|
|---|
| 5719 | integer*4 :: nvr
|
|---|
| 5720 | real*8 dimension(9,18) :: coef_sl
|
|---|
| 5721 | real*8 dimension(9,18) :: rad_vdw
|
|---|
| 5722 | real*8 dimension(100) :: surfres
|
|---|
| 5723 | integer*4 :: ntyhb
|
|---|
| 5724 | integer*4 dimension(100) :: ixtyhb
|
|---|
| 5725 | integer*4 dimension(100) :: nutyhb
|
|---|
| 5726 | integer*4 dimension(10,10) :: mmhb
|
|---|
| 5727 | character dimension(4,2600) :: nmat
|
|---|
| 5728 | integer*4 :: lunlib
|
|---|
| 5729 | integer*4 :: lunseq
|
|---|
| 5730 | integer*4 :: lunchg
|
|---|
| 5731 | integer*4 :: lunvar
|
|---|
| 5732 | integer*4 :: lunrst
|
|---|
| 5733 | logical dimension(800) :: isrfvr
|
|---|
| 5734 | real*8 dimension(500) :: pbrt
|
|---|
| 5735 | real*8 dimension(1000) :: vuvrrt
|
|---|
| 5736 | real*8 dimension(1000) :: dvvrrt
|
|---|
| 5737 | integer*4 dimension(2600) :: ityat
|
|---|
| 5738 | integer*4 dimension(2600) :: iowat
|
|---|
| 5739 | integer*4 dimension(2600) :: iyowat
|
|---|
| 5740 | integer*4 dimension(2600) :: nbdat
|
|---|
| 5741 | integer*4 dimension(3,2600) :: ibdat
|
|---|
| 5742 | integer*4 dimension(3,2600) :: iybdat
|
|---|
| 5743 | integer*4 dimension(2600) :: ixmsat
|
|---|
| 5744 | real*8 :: ehm
|
|---|
| 5745 | real*8 dimension(18) :: atpl
|
|---|
| 5746 | real*8 dimension(18) :: efel
|
|---|
| 5747 | real*8 dimension(18) :: emin
|
|---|
| 5748 | real*8 dimension(18) :: rmin
|
|---|
| 5749 | real*8 dimension(4,6) :: chb_s
|
|---|
| 5750 | real*8 dimension(4,6) :: ahb_s
|
|---|
| 5751 | real*8 dimension(19) :: e0to_s
|
|---|
| 5752 | real*8 dimension(19) :: sgto_s
|
|---|
| 5753 | real*8 dimension(19) :: rnto_s
|
|---|
| 5754 | real*8 :: eps_s
|
|---|
| 5755 | real*8 dimension(2000,3) :: spoint
|
|---|
| 5756 | logical dimension(18) :: do_f
|
|---|
| 5757 | logical dimension(18) :: ac_f
|
|---|
| 5758 | character*80 :: reslib
|
|---|
| 5759 | character*80 :: seqfil
|
|---|
| 5760 | character*80 :: chgfil
|
|---|
| 5761 | character*80 :: varfil
|
|---|
| 5762 | character*80 :: rstfil
|
|---|
| 5763 | integer*4 :: ntlml
|
|---|
| 5764 | integer*4 dimension(10) :: irsml1
|
|---|
| 5765 | integer*4 dimension(10) :: irsml2
|
|---|
| 5766 | integer*4 dimension(10) :: ivrml1
|
|---|
| 5767 | integer*4 dimension(10) :: nvrml
|
|---|
| 5768 | integer*4 dimension(10) :: imsml1
|
|---|
| 5769 | integer*4 dimension(10) :: nmsml
|
|---|
| 5770 | integer*4 dimension(10) :: iadml1
|
|---|
| 5771 | integer*4 dimension(10) :: nadml
|
|---|
| 5772 | integer*4 dimension(3,10) :: ixrfpt
|
|---|
| 5773 | integer*4 dimension(2600) :: ixatp
|
|---|
| 5774 | integer*4 :: ireg
|
|---|
| 5775 | real*8 dimension(100) :: blath
|
|---|
| 5776 | real*8 dimension(100) :: baath
|
|---|
| 5777 | real*8 dimension(100) :: toath
|
|---|
| 5778 | real*8 dimension(100) :: cgath
|
|---|
| 5779 | integer*4 dimension(100,100) :: iref
|
|---|
| 5780 | integer*4 :: nci
|
|---|
| 5781 | logical :: flex
|
|---|
| 5782 | logical :: tesgrd
|
|---|
| 5783 | logical :: sh2
|
|---|
| 5784 | logical :: epsd
|
|---|
| 5785 | integer*4 :: ientyp
|
|---|
| 5786 | real*8 :: rgyh
|
|---|
| 5787 | real*8 :: rgyp
|
|---|
| 5788 | integer*4 :: idloa
|
|---|
| 5789 | integer*4 :: idloz
|
|---|
| 5790 | integer*4 :: idupa
|
|---|
| 5791 | integer*4 :: idupz
|
|---|
| 5792 | integer :: myrank
|
|---|
| 5793 | integer :: no
|
|---|
| 5794 | integer :: my_mpi_comm
|
|---|
| 5795 | integer dimension(11,2049) :: workperprocessor
|
|---|
| 5796 | character dimension(100,4) :: nmath
|
|---|
| 5797 | character dimension(100,3) :: nmvrh
|
|---|
| 5798 | integer*4 dimension(100) :: ityath
|
|---|
| 5799 | integer*4 dimension(100) :: iowath
|
|---|
| 5800 | integer*4 dimension(100) :: iyowath
|
|---|
| 5801 | integer*4 dimension(100) :: nbdath
|
|---|
| 5802 | integer*4 dimension(3,100) :: ibdath
|
|---|
| 5803 | integer*4 dimension(3,100) :: iybdath
|
|---|
| 5804 | integer*4 dimension(100) :: ityvrh
|
|---|
| 5805 | integer*4 dimension(100) :: iclvrh
|
|---|
| 5806 | integer*4 dimension(100) :: iatvrh
|
|---|
| 5807 | character dimension(100,4) :: seq
|
|---|
| 5808 | real*8 dimension(2600) :: rvdw
|
|---|
| 5809 | real*8 dimension(2600) :: sigma
|
|---|
| 5810 | real*8 dimension(2600,3) :: gradan
|
|---|
| 5811 | integer*4 dimension(18,18) :: ihbty
|
|---|
| 5812 | integer*4 :: npnt
|
|---|
| 5813 | character dimension(10,80) :: nmml
|
|---|
| 5814 | real*8 dimension(18,18) :: cij
|
|---|
| 5815 | real*8 dimension(18,18) :: aij
|
|---|
| 5816 | real*8 dimension(18,18) :: a14
|
|---|
| 5817 | real*8 dimension(18,18) :: chb
|
|---|
| 5818 | real*8 dimension(18,18) :: ahb
|
|---|
| 5819 | real*8 dimension(19) :: e0to
|
|---|
| 5820 | real*8 dimension(19) :: sgto
|
|---|
| 5821 | real*8 dimension(19) :: rnto
|
|---|
| 5822 | real*8 dimension(19) :: esnto
|
|---|
| 5823 | real*8 :: conv
|
|---|
| 5824 | real*8 :: plt
|
|---|
| 5825 | real*8 :: slp
|
|---|
| 5826 | real*8 :: cohb
|
|---|
| 5827 | integer*4 dimension(100) :: iatrs1
|
|---|
| 5828 | integer*4 dimension(100) :: iatrs2
|
|---|
| 5829 | integer*4 dimension(100) :: ixatrs
|
|---|
| 5830 | integer*4 dimension(100) :: ivrrs1
|
|---|
| 5831 | integer*4 dimension(100) :: nvrrs
|
|---|
| 5832 | integer*4 :: ntlrt
|
|---|
| 5833 | integer*4 :: ntlsu
|
|---|
| 5834 | integer*4 dimension(500) :: i1vrrt
|
|---|
| 5835 | integer*4 dimension(500) :: i2vrrt
|
|---|
| 5836 | integer*4 dimension(4800) :: iprtsu
|
|---|
| 5837 | integer*4 dimension(800) :: i1rtsu
|
|---|
| 5838 | integer*4 dimension(800) :: nrtsu
|
|---|
| 5839 | integer*4 dimension(800) :: i1vrsu
|
|---|
| 5840 | integer*4 dimension(800) :: i2vrsu
|
|---|
| 5841 | integer*4 dimension(800) :: ipvrsu
|
|---|
| 5842 | real*8 dimension(3,10) :: rfpt
|
|---|
| 5843 | real*8 dimension(6,10) :: gbpr
|
|---|
| 5844 | real*8 dimension(3,10) :: xrfax
|
|---|
| 5845 | real*8 dimension(3,10) :: yrfax
|
|---|
| 5846 | real*8 dimension(3,10) :: zrfax
|
|---|
| 5847 | logical dimension(800) :: fxvr
|
|---|
| 5848 | real*8 :: eyel
|
|---|
| 5849 | real*8 :: eyvw
|
|---|
| 5850 | real*8 :: eyhb
|
|---|
| 5851 | real*8 :: eyvr
|
|---|
| 5852 | real*8 :: eysm
|
|---|
| 5853 | real*8 :: eysl
|
|---|
| 5854 | real*8 :: eyrg
|
|---|
| 5855 | real*8 :: eyslh
|
|---|
| 5856 | real*8 :: eyslp
|
|---|
| 5857 | real*8 :: eyab
|
|---|
| 5858 | real*8 :: eysmi
|
|---|
| 5859 | real*8 :: eyhbi
|
|---|
| 5860 | real*8 :: eyeli
|
|---|
| 5861 | real*8 :: eyvwi
|
|---|
| 5862 | real*8 dimension(800) :: gdeyvr
|
|---|
| 5863 | real*8 dimension(800) :: gdeyrg
|
|---|
| 5864 | real*8 dimension(800) :: gdeysl
|
|---|
| 5865 | real*8 dimension(60) :: gdeygb
|
|---|
| 5866 | real*8 :: wtey
|
|---|
| 5867 | real*8 :: wtrg
|
|---|
| 5868 | integer*4 dimension(800) :: iatvr
|
|---|
| 5869 | integer*4 dimension(800) :: ityvr
|
|---|
| 5870 | integer*4 dimension(800) :: iclvr
|
|---|
| 5871 | integer*4 dimension(800) :: iorvr
|
|---|
| 5872 | integer*4 dimension(800) :: imsvr1
|
|---|
| 5873 | integer*4 dimension(800) :: imsvr2
|
|---|
| 5874 | integer*4 dimension(2400) :: latms1
|
|---|
| 5875 | integer*4 dimension(2400) :: latms2
|
|---|
| 5876 | integer*4 dimension(800) :: iadvr1
|
|---|
| 5877 | integer*4 dimension(800) :: iadvr2
|
|---|
| 5878 | integer*4 dimension(800) :: ladvr
|
|---|
| 5879 | integer*4 dimension(800) :: idvr
|
|---|
| 5880 | integer :: enysolct
|
|---|
| 5881 | character dimension(3,800) :: nmvr
|
|---|
| 5882 | real*8 :: boxsize
|
|---|
| 5883 | integer :: seed
|
|---|
| 5884 | character*100 :: zimm
|
|---|
| 5885 | integer*4 :: itysol
|
|---|
| 5886 | logical :: isolscl
|
|---|
| 5887 | real*8 dimension(100) :: rsstrg
|
|---|
| 5888 | character dimension(35,4) :: rsnmcd
|
|---|
| 5889 | character dimension(35) :: onltcd
|
|---|
| 5890 | logical :: rndord
|
|---|
| 5891 | integer :: upchswitch
|
|---|
| 5892 | double precision :: bgsprob
|
|---|
| 5893 | integer*4 dimension(10) :: nvwml
|
|---|
| 5894 | integer*4 dimension(10) :: ivwml1
|
|---|
| 5895 | integer*4 dimension(10) :: n14ml
|
|---|
| 5896 | integer*4 dimension(10) :: i14ml1
|
|---|
| 5897 | integer*4 dimension(2600) :: ivwat1
|
|---|
| 5898 | integer*4 dimension(2600) :: ivwat2
|
|---|
| 5899 | integer*4 dimension(2600) :: i14at1
|
|---|
| 5900 | integer*4 dimension(2600) :: i14at2
|
|---|
| 5901 | integer*4 dimension(10400) :: lvwat1
|
|---|
| 5902 | integer*4 dimension(10400) :: lvwat2
|
|---|
| 5903 | integer*4 dimension(10400) :: l14at
|
|---|
| 5904 | integer*4 dimension(10400) :: ixatvw
|
|---|
| 5905 | integer*4 dimension(10400) :: ixat14
|
|---|
| 5906 | real*8 dimension(800) :: olvlvr
|
|---|
| 5907 | real*8 dimension(800) :: vlvr
|
|---|
| 5908 | real*8 dimension(800) :: axvr
|
|---|
| 5909 | real*8 :: beta
|
|---|
| 5910 | real*8 dimension(18,18) :: c_f
|
|---|
| 5911 | real*8 dimension(18,18) :: a_f
|
|---|
| 5912 | real*8 dimension(4,6) :: chb_f
|
|---|
| 5913 | real*8 dimension(4,6) :: ahb_f
|
|---|
| 5914 | real*8 dimension(19) :: e0to_f
|
|---|
| 5915 | real*8 dimension(19) :: sgto_f
|
|---|
| 5916 | real*8 dimension(19) :: rnto_f
|
|---|
| 5917 | real*8 :: plt_f
|
|---|
| 5918 | real*8 :: slp_f
|
|---|
| 5919 | real*8 :: cohb_f
|
|---|
| 5920 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 5921 | common /atm_r/ cgat,xbaat,ybaat,zbaat,baat,snbaat,csbaat,xtoat,ytoat,ztoat,toat,sntoat,cstoat,blat,xat,yat,zat
|
|---|
| 5922 | common /cont_i_j/ ijcont,ind_alf
|
|---|
| 5923 | common /sche_l/ do_s,ac_s
|
|---|
| 5924 | common /rstr_c/ nmrt,nmvrrt
|
|---|
| 5925 | common /mol_par/ nvr
|
|---|
| 5926 | common /sol/ coef_sl,rad_vdw
|
|---|
| 5927 | common /ressurf/ surfres
|
|---|
| 5928 | common /h_bond/ ntyhb,ixtyhb,nutyhb,mmhb
|
|---|
| 5929 | common /atm_c/ nmat
|
|---|
| 5930 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 5931 | common /refstr/ isrfvr
|
|---|
| 5932 | common /rstr_r/ pbrt,vuvrrt,dvvrrt
|
|---|
| 5933 | common /atm_i/ ityat,iowat,iyowat,nbdat,ibdat,iybdat,ixmsat
|
|---|
| 5934 | common /sche_r/ ehm,atpl,efel,emin,rmin,chb_s,ahb_s,e0to_s,sgto_s,rnto_s,eps_s
|
|---|
| 5935 | common /tes/ spoint
|
|---|
| 5936 | common /flex_l/ do_f,ac_f
|
|---|
| 5937 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 5938 | common /mol_i/ ntlml,irsml1,irsml2,ivrml1,nvrml,imsml1,nmsml,iadml1,nadml,ixrfpt,ixatp,ireg
|
|---|
| 5939 | common /help_r/ blath,baath,toath,cgath
|
|---|
| 5940 | common /jref/ iref,nci
|
|---|
| 5941 | common /epar_l/ flex,tesgrd,sh2,epsd,ientyp
|
|---|
| 5942 | common /rgy/ rgyh,rgyp
|
|---|
| 5943 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 5944 | common /paral/ myrank,no,my_mpi_comm,workperprocessor
|
|---|
| 5945 | common /help_c/ nmath,nmvrh
|
|---|
| 5946 | common /help_i/ ityath,iowath,iyowath,nbdath,ibdath,iybdath,ityvrh,iclvrh,iatvrh
|
|---|
| 5947 | common /res_c/ seq
|
|---|
| 5948 | common /solvent/ rvdw,sigma
|
|---|
| 5949 | common /deriv/ gradan
|
|---|
| 5950 | common /epar_i/ ihbty
|
|---|
| 5951 | common /pnt/ npnt
|
|---|
| 5952 | common /mol_c/ nmml
|
|---|
| 5953 | common /epar_r/ cij,aij,a14,chb,ahb,e0to,sgto,rnto,esnto,conv,plt,slp,cohb
|
|---|
| 5954 | common /res_i/ iatrs1,iatrs2,ixatrs,ivrrs1,nvrrs
|
|---|
| 5955 | common /rstr_i/ ntlrt,ntlsu,i1vrrt,i2vrrt,iprtsu,i1rtsu,nrtsu,i1vrsu,i2vrsu,ipvrsu
|
|---|
| 5956 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
|
|---|
| 5957 | common /var_l/ fxvr
|
|---|
| 5958 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
|
|---|
| 5959 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
|
|---|
| 5960 | common /counter/ enysolct
|
|---|
| 5961 | common /var_c/ nmvr
|
|---|
| 5962 | common /bounds/ boxsize
|
|---|
| 5963 | common /commonrandom/ seed
|
|---|
| 5964 | common /zimme/ zimm
|
|---|
| 5965 | common /isolty/ itysol,isolscl
|
|---|
| 5966 | common /abgncor/ rsstrg
|
|---|
| 5967 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 5968 | common /updchois/ rndord,upchswitch,bgsprob
|
|---|
| 5969 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
|
|---|
| 5970 | common /var_r/ olvlvr,vlvr,axvr
|
|---|
| 5971 | common /bet/ beta
|
|---|
| 5972 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
|
|---|
| 5973 | end subroutine mulcan_sim
|
|---|
| 5974 | end module multicanonical
|
|---|
| 5975 | end interface
|
|---|
| 5976 | end python module smmp
|
|---|
| 5977 |
|
|---|
| 5978 | ! This file was auto-generated with f2py (version:2_3816).
|
|---|
| 5979 | ! See http://cens.ioc.ee/projects/f2py2e/
|
|---|
