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*mxrs :: 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
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352 | common /mol_r/ rfpt,gbpr,xrfax,yrfax,zrfax
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353 | common /lundds/ in,ica,ic,mlvr,iphi,ipsi
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354 | common /var_l/ fxvr
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355 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab,eysmi,eyhbi,eyeli,eyvwi,gdeyvr,gdeyrg,gdeysl,gdeygb,wtey,wtrg
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356 | common /var_i/ iatvr,ityvr,iclvr,iorvr,imsvr1,imsvr2,latms1,latms2,iadvr1,iadvr2,ladvr,idvr
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357 | common /counter/ enysolct
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358 | common /var_c/ nmvr
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359 | common /bounds/ boxsize
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360 | common /commonrandom/ seed
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361 | common /zimme/ zimm
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362 | common /isolty/ itysol,isolscl
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363 | common /abgncor/ rsstrg
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364 | common /rsnm_c/ rsnmcd,onltcd
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365 | common /updchois/ rndord,upchswitch,bgsprob
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366 | common /eny_i/ nvwml,ivwml1,n14ml,i14ml1,ivwat1,ivwat2,i14at1,i14at2,lvwat1,lvwat2,l14at,ixatvw,ixat14
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367 | common /var_r/ olvlvr,vlvr,axvr
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368 | common /bet/ beta
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369 | common /flex_r/ c_f,a_f,chb_f,ahb_f,e0to_f,sgto_f,rnto_f,plt_f,slp_f,cohb_f
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370 | end subroutine metropolis
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371 | function energy() ! in :smmp:energy.f
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372 | real*8 :: vdvol
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373 | real*8 :: asa
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374 | real*8 :: asap
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375 | real*8 :: asah
|
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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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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*mxrs :: 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/
|
---|