| 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: redvar
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 |
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| 13 | subroutine redvar
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| 14 |
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| 15 | ! ...................................................................
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| 16 | !
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| 17 | ! PURPOSE: Read global parameters for molecules from lines
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| 18 | !
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| 19 | ! +--------------------------------------------------+
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| 20 | ! |@ molecule no. : six floats separated by commas |
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| 21 | ! +--------------------------------------------------+
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| 22 | !
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| 23 | ! NB: 1) if omit field with molecule no. assume: nml=1
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| 24 | ! 2) last 3 float are angles in deg.
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| 25 | !
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| 26 | ! Read and interpret file to SET and FIX internal variables
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| 27 | ! by commands:
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| 28 | !
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| 29 | ! +-----------------------------------------+
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| 30 | ! | molecule : residue : variable : value |
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| 31 | ! +-----------------------------------------+
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| 32 | !
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| 33 | ! * Lines containing '&' assign FIXED variable(s), they will
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| 34 | ! not be varied during subsequent minimization etc.
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| 35 | !
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| 36 | ! * Empty LINES or lines containing '#' are ignored
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| 37 | ! * Several commands on same line must be separated by ';'
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| 38 | ! * Empty COMMANDS, i.e. ' : : ' are ignored
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| 39 | ! * All spaces are not significant and are therefore ignored
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| 40 | !
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| 41 | ! * A command consists of up to 4 (maxfld) fields, separated
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| 42 | ! by ':'
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| 43 | !
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| 44 | ! - last field : value for VARIABLE (REAL)
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| 45 | ! ! should never be empty
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| 46 | ! - 1st before last: name(s) (CHAR) or index(ices) of VARIABLE(S)
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| 47 | ! - 2nd before last: name(s) or index(ices) of RESIDUE(S)
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| 48 | ! - 3rd before last: name or number(ices) of MOLECULE(S)
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| 49 | !
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| 50 | ! * molecules, residues, variables can be identified, either by,
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| 51 | ! INDICES (zones 'n1-n2' possible) or NAMES
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| 52 | !
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| 53 | ! * several identifiers in a field can be separated by ','
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| 54 | !
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| 55 | ! * INDICES: for residues - refer to numbering within molecule
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| 56 | ! : for variables - refer to numbering within residue
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| 57 | ! * ZONES: '-n2' indicates '1-n2'
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| 58 | ! 'n1-' indicates 'n1-(all)'
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| 59 | ! * NAMES or their ends can be indicated by wild-card '*'
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| 60 | ! are case-sensitive
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| 61 | !
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| 62 | ! Example: phi:-65; psi:-45 >set all phi=-65, all psi=-45
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| 63 | ! om*: 180 & >set all omg, omt ... to 180 & fix them
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| 64 | ! 5 : x* : -60 >set all xi-angles of residue 5 to 60
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| 65 | !
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| 66 | ! CALLS: setvar,extstr,iendst,ibegst,iopfil,iredin,iredrl
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| 67 | ! ......................................................................
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| 68 |
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| 69 |
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| 70 | include 'INCL.H'
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| 71 |
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| 72 | ! functions
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| 73 | integer iopfil, iendst, iredin, iredrl, ibegst
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| 74 | ! maxfld: max. # of fields in one command
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| 75 | ! maxide: max. # of identifiers in a field
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| 76 | ! maxcmd: max. # of commands to be interpreted
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| 77 | ! ilrg: a large integer
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| 78 |
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| 79 | integer maxfld, maxide, maxcmd, ilrg, ifdend, icb, i, ib, ibz
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| 80 | integer ife, ifb, ide, id, ice, ie, ieh, ieh1, iez, ihz, ifx, ifld
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| 81 | integer ile, ii, ihy, ilb, iml, it, in ,io, inum, kbz, iv, ity, jb
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| 82 | integer j, k, l, kez, kk, kv, lez, lbz,ll, ll1, ll2, n, nfi, ncmd
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| 83 | integer nfld, nide, nml, ntlvr
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| 84 | double precision vlvrx, rn, vr, val
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| 85 | parameter (maxfld=4,
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| 86 | & maxide=30,
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| 87 | & maxcmd=5000,
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| 88 | & ilrg=1000000)
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| 89 |
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| 90 | character spcm,spfd,spcc,sphy,cmt,wdc,sfix,blnk, sglp,
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| 91 | & line*132,lincmd*132,linfld(maxfld)*132,linide*132,
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| 92 | & linh*132,strg(6)*17
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| 93 | dimension ifdend(maxfld),vlvrx(mxvr),rn(6)
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| 94 | logical fix,did,exa,forml(mxml),forrs(mxrs),forvr(mxvr),
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| 95 | & stvr(mxvr)
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| 96 | data spcm/';'/,spfd/':'/,spcc/','/,sphy/'-'/,cmt/'#'/,wdc/'*'/,
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| 97 | & sfix/'&'/,blnk/' '/, sglp/'@'/
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| 98 |
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| 99 |
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| 100 | ! ___________________________________ Checks
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| 101 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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| 102 | if (ntlvr.eq.0) then
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| 103 | write(logString,*)'redvar> No variables defined in molecule(s)'
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| 104 | return
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| 105 | endif
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| 106 | ! ___________________________________ Initialize
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| 107 |
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| 108 | io=iopfil(lunvar,varfil,'old','formatted')
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| 109 | if (io.eq.0) then
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| 110 | write (logString, '(a,/,a,i3,2a)')
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| 111 | & ' redvar> ERROR opening file to set variables:',
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| 112 | & ' LUN=',lunvar,' FILE=',varfil(1:iendst(varfil))
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| 113 | stop
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| 114 | elseif (io.eq.-1) then
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| 115 | return
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| 116 | endif
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| 117 | ! ___________________________________ Initialization
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| 118 | do i=1,ntlml
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| 119 | forml(i)=.true.
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| 120 | do j=irsml1(i),irsml2(i)
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| 121 | forrs(j)=.true.
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| 122 | enddo
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| 123 | enddo
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| 124 |
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| 125 | do i=1,ntlvr
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| 126 | fxvr(i)=.false.
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| 127 | forvr(i)=.true.
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| 128 | stvr(i)=.false.
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| 129 |
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| 130 | it=ityvr(i) ! var. type
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| 131 | if (it.eq.3) then ! torsion
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| 132 | vr=toat(iatvr(i))
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| 133 | elseif (it.eq.2) then ! b.angle
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| 134 | vr=baat(iatvr(i))
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| 135 | elseif (it.eq.1) then ! b.length
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| 136 | vr=blat(iatvr(i))
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| 137 | else
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| 138 | write(logString,*) 'redvar> unknown variable type: ',it,' !'
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| 139 | stop
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| 140 | endif
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| 141 | vlvrx(i)=vr
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| 142 | enddo
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| 143 |
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| 144 | ncmd=0
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| 145 |
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| 146 | 1 read (lunvar,'(a)',end=2) line
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| 147 | ile=iendst(line)
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| 148 | ! _________________________________ ! ignore empty and commentary lines
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| 149 | if (ile.gt.0.and.index(line(1:ile),cmt).le.0) then
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| 150 |
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| 151 | ! _________________________________________ Global variables
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| 152 | ilb = index(line(1:ile),sglp)+1
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| 153 | if (ilb.ge.2) then
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| 154 |
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| 155 | if (index(line(ilb:ile),spfd).gt.0) then ! field with mol.#
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| 156 |
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| 157 | call extstr(spfd,ilb,ile,line,lincmd,l)
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| 158 |
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| 159 | if (iredin(lincmd,nml).le.0.or.
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| 160 | & nml.le.0.or.nml.gt.ntlml) then
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| 161 | write (logString, *)
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| 162 | & 'redvar> ','Incorrect molecule number >',
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| 163 | & lincmd(1:l),'< Must be in range [1,',
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| 164 | & ntlml,'] !'
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| 165 | close(lunvar)
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| 166 | stop
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| 167 | endif
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| 168 |
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| 169 | else
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| 170 | nml = 1 ! assume mol. #1
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| 171 | endif
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| 172 |
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| 173 | l=ile-ilb+1
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| 174 | if (l.le.0) goto 105
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| 175 | lincmd=blnk
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| 176 | lincmd(1:l)=line(ilb:ile)
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| 177 |
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| 178 | k = 1
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| 179 | do i = 1,5 ! try to read 5 parameters
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| 180 | call extstr(spcc,k,l,lincmd,linh,n)
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| 181 | if (k.gt.l.or.iredrl(linh,rn(i)).le.0) goto 105
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| 182 | enddo
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| 183 |
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| 184 | n=l-k+1 ! try 6th parameter
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| 185 | if (n.le.0) goto 105
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| 186 | linh=blnk
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| 187 | linh(1:n)=lincmd(k:l)
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| 188 | if (iredrl(linh,rn(6)).le.0) goto 105
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| 189 |
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| 190 | ! ---------------------------------------- check global angles
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| 191 | if ( abs(rn(4)).gt.(1.8d2+1d-6)
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| 192 | & .or. abs(rn(5)).gt.(9d1+1d-6)
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| 193 | & .or. abs(rn(6)).gt.(1.8d2+1d-6)
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| 194 | & ) goto 106
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| 195 |
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| 196 | do i = 1,3
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| 197 | gbpr(i,nml) = rn(i)
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| 198 | enddo
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| 199 | do i = 4,6
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| 200 | gbpr(i,nml) = rn(i)*cdr
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| 201 | enddo
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| 202 |
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| 203 | goto 1
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| 204 |
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| 205 | endif ! global vars
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| 206 |
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| 207 |
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| 208 | ilb=1
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| 209 |
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| 210 | do while (ilb.le.ile) ! ________________________ Commands
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| 211 | call extstr(spcm,ilb,ile,line,lincmd,ice)
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| 212 |
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| 213 | if (ice.gt.0) then ! ignore empty commands
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| 214 | ncmd=ncmd+1
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| 215 | if (ncmd.gt.maxcmd) goto 101
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| 216 |
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| 217 | ifx=index(lincmd(1:ice),sfix)
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| 218 | if (ifx.gt.0) then ! check for commands to fix variables
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| 219 | fix=.true.
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| 220 | lincmd(ifx:ifx)=blnk
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| 221 | if (ifx.eq.ice) then
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| 222 | ice=ice-1
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| 223 | if (ice.eq.0) then ! fix all
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| 224 | ice=1
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| 225 | lincmd(1:1)=wdc
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| 226 | endif
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| 227 | endif
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| 228 | else
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| 229 | fix=.false.
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| 230 | endif
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| 231 |
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| 232 | ! _________________________________________ Extract Command Fields
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| 233 | nfld=0
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| 234 | icb=1
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| 235 | do while (icb.le.ice)
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| 236 | nfld=nfld+1
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| 237 | if (nfld.gt.maxfld) goto 100
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| 238 | call extstr(spfd,icb,ice,lincmd,linfld(nfld),ifdend(nfld))
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| 239 |
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| 240 | if (ifdend(nfld).le.0) then ! empty field means 'all'
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| 241 | linfld(nfld)(1:1)=wdc
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| 242 | ifdend(nfld)=1
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| 243 | endif
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| 244 |
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| 245 | enddo
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| 246 | ! _______________________________ Interpret Command Fields (except last)
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| 247 | do i=1,nfld-1
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| 248 | ii=i
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| 249 | ifld=nfld-i
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| 250 |
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| 251 | if (ifld.eq.3) then ! Initialize Molecules
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| 252 | do j=1,ntlml
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| 253 | forml(j)=.false.
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| 254 | enddo
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| 255 | elseif (ifld.eq.2) then ! Initialize Residues
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| 256 | do j=1,ntlml
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| 257 | do k=irsml1(j),irsml2(j)
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| 258 | forrs(k)=.false.
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| 259 | enddo
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| 260 | enddo
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| 261 | elseif (ifld.eq.1) then ! Initialize Variables
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| 262 | do j=1,ntlvr
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| 263 | forvr(j)=.false.
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| 264 | enddo
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| 265 | endif
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| 266 | ! __________________________________ Identifiers in field
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| 267 | nide=0
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| 268 | ifb=1
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| 269 | ife=ifdend(i)
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| 270 | do while (ifb.le.ife)
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| 271 | nide=nide+1
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| 272 | if (nide.gt.maxide) goto 103
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| 273 | call extstr(spcc,ifb,ife,linfld(ii),linide,ide)
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| 274 | if (ide.le.0.or.linide(1:1).eq.wdc) then ! ... All
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| 275 | if (ifld.eq.3) then ! Mol.
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| 276 | do j=1,ntlml
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| 277 | forml(j)=.true.
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| 278 | enddo
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| 279 | elseif (ifld.eq.2) then ! Res.
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| 280 | do j=1,ntlml
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| 281 | if (forml(j)) then
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| 282 | do k=irsml1(j),irsml2(j)
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| 283 | forrs(k)=.true.
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| 284 | enddo
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| 285 | endif
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| 286 | enddo
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| 287 | elseif (ifld.eq.1) then ! Var.
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| 288 | do j=1,ntlml
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| 289 | if (forml(j)) then
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| 290 | do k=irsml1(j),irsml2(j)
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| 291 | if (forrs(k)) then
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| 292 | ll=ivrrs1(k)
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| 293 | do l=ll,ll+nvrrs(k)-1
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| 294 | forvr(l)=.true.
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| 295 | enddo
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| 296 | endif
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| 297 | enddo
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| 298 | endif
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| 299 | enddo
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| 300 | endif
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| 301 |
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| 302 | else ! ...................... Identifier .ne. wdc
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| 303 |
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| 304 | ihy=index(linide(1:ide),sphy) ! ? zone of numbers
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| 305 |
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| 306 | if (ihy.le.0) then ! _____ No zone
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| 307 | if (iredin(linide,inum).gt.0) then ! ... number
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| 308 | if (ifld.eq.3) then ! Mol.
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| 309 |
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| 310 | ! ################### impossible # (inum) of molecule
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| 311 |
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| 312 | if (inum.le.0.or.inum.gt.ntlml) then
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| 313 | write (logString, *) ' # 1: ',inum
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| 314 | goto 104
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| 315 | endif
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| 316 |
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| 317 | forml(inum)=.true.
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| 318 | elseif (ifld.eq.2) then ! Res.
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| 319 | do j=1,ntlml
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| 320 | if (forml(j)) then
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| 321 | nfi=irsml1(j)
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| 322 | k=inum+nfi-1
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| 323 |
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| 324 | ! ################### impossible # of residue (inum) in molecule
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| 325 |
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| 326 | if (k.lt.nfi.or.k.gt.irsml2(j)) then
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| 327 | write (logString, *) ' # 2: ',inum
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| 328 | goto 104
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| 329 | endif
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| 330 |
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| 331 | forrs(k)=.true.
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| 332 | endif
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| 333 | enddo
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| 334 | elseif (ifld.eq.1) then ! Var.
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| 335 | do j=1,ntlml
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| 336 | if (forml(j)) then
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| 337 | do k=irsml1(j),irsml2(j)
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| 338 | if (forrs(k)) then
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| 339 | nfi=ivrrs1(k)
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| 340 | l=inum+nfi-1
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| 341 |
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| 342 | ! ################### impossible # of variable (inum) in residue
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| 343 |
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| 344 | if (l.lt.nfi.or.
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| 345 | & l.gt.nfi+nvrrs(k)-1) then
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| 346 | write (logString, *) ' # 3: ',inum
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| 347 | goto 104
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| 348 | endif
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| 349 |
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| 350 | forvr(l)=.true.
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| 351 | endif
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| 352 | enddo
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| 353 | endif
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| 354 | enddo
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| 355 | endif
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| 356 |
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| 357 | else ! ... Name
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| 358 | if (linide(ide:ide).eq.wdc) then
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| 359 | id=ide-1
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| 360 | exa=.false.
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| 361 | else ! exact match of names
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| 362 | id=ide
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| 363 | exa=.true.
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| 364 | endif
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| 365 |
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| 366 | if (ifld.eq.3) then ! Mol.
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| 367 | do j=1,ntlml
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| 368 | ib=ibegst(nmml(j))
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| 369 | if (ib.gt.0) then
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| 370 | linh=blnk
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| 371 | ieh=iendst(nmml(j))
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| 372 | ieh1=ieh-ib+1
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| 373 | linh(1:ieh1)=nmml(j)(ib:ieh)
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| 374 | if (((exa.and.ieh1.eq.id).or.
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| 375 | & (.not.exa.and.ieh1.ge.id)).and.
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| 376 | & linh(1:id).eq.linide(1:id))
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| 377 | & forml(j)=.true.
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| 378 | endif
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| 379 | enddo
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| 380 | elseif (ifld.eq.2) then ! Res.
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| 381 | do j=1,ntlml
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| 382 | if (forml(j)) then
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| 383 | do k=irsml1(j),irsml2(j)
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| 384 | ib=ibegst(seq(k))
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| 385 | if (ib.gt.0) then
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| 386 | linh=blnk
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| 387 | ieh=iendst(seq(k))
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| 388 | ieh1=ieh-ib+1
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| 389 | linh(1:ieh1)=seq(k)(ib:ieh)
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| 390 | if (((exa.and.ieh1.eq.id).or.
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| 391 | & (.not.exa.and.ieh1.ge.id))
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| 392 | & .and.linh(1:id).eq.linide(1:id))
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| 393 | & forrs(k)=.true.
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| 394 | endif
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| 395 | enddo
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| 396 | endif
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| 397 | enddo
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| 398 | elseif (ifld.eq.1) then ! Var.
|
|---|
| 399 | do j=1,ntlml
|
|---|
| 400 | if (forml(j)) then
|
|---|
| 401 | do k=irsml1(j),irsml2(j)
|
|---|
| 402 | if (forrs(k)) then
|
|---|
| 403 | ll=ivrrs1(k)
|
|---|
| 404 | do l=ll,ll+nvrrs(k)-1
|
|---|
| 405 | ib=ibegst(nmvr(l))
|
|---|
| 406 | if (ib.gt.0) then
|
|---|
| 407 | linh=blnk
|
|---|
| 408 | ieh=iendst(nmvr(l))
|
|---|
| 409 | ieh1=ieh-ib+1
|
|---|
| 410 | linh(1:ieh1)=nmvr(l)(ib:ieh)
|
|---|
| 411 | if (((exa.and.ieh1.eq.id)
|
|---|
| 412 | & .or.(.not.exa.and.ieh1.ge.id))
|
|---|
| 413 | & .and.linh(1:id).eq.linide(1:id))
|
|---|
| 414 | & forvr(l)=.true.
|
|---|
| 415 | endif
|
|---|
| 416 | enddo
|
|---|
| 417 | endif
|
|---|
| 418 | enddo
|
|---|
| 419 | endif
|
|---|
| 420 | enddo
|
|---|
| 421 | endif
|
|---|
| 422 |
|
|---|
| 423 | endif
|
|---|
| 424 |
|
|---|
| 425 | else ! ___ Zone
|
|---|
| 426 |
|
|---|
| 427 | ! ################### impossible zone '-' (without integer)
|
|---|
| 428 |
|
|---|
| 429 | if (ide.eq.1.and.ihy.eq.ide) then
|
|---|
| 430 | write (logString, *) ' # 4: ',ide
|
|---|
| 431 | goto 104
|
|---|
| 432 | endif
|
|---|
| 433 |
|
|---|
| 434 | if (ihy.eq.1) then
|
|---|
| 435 | ibz=1
|
|---|
| 436 | else
|
|---|
| 437 | linh=blnk
|
|---|
| 438 | linh=linide(1:ihy-1)
|
|---|
| 439 |
|
|---|
| 440 | ! ################### impossible (to read) integer before '-'
|
|---|
| 441 |
|
|---|
| 442 | if (iredin(linh,ibz).le.0.or.ibz.le.0)
|
|---|
| 443 | & then
|
|---|
| 444 | write (logString, *) ' # 5 '
|
|---|
| 445 | goto 104
|
|---|
| 446 | endif
|
|---|
| 447 |
|
|---|
| 448 | endif
|
|---|
| 449 | if (ihy.eq.ide) then
|
|---|
| 450 | iez=ilrg
|
|---|
| 451 | else
|
|---|
| 452 | linh=blnk
|
|---|
| 453 | linh=linide(ihy+1:ide)
|
|---|
| 454 |
|
|---|
| 455 | ! ################### impossible (to read) integer after '-'
|
|---|
| 456 |
|
|---|
| 457 | if (iredin(linh,iez).le.0.or.iez.le.0.or.
|
|---|
| 458 | & iez.lt.ibz) then
|
|---|
| 459 | write (logString, *) ' # 6 '
|
|---|
| 460 | goto 104
|
|---|
| 461 | endif
|
|---|
| 462 |
|
|---|
| 463 | endif
|
|---|
| 464 |
|
|---|
| 465 | if (ifld.eq.3) then ! Mol.
|
|---|
| 466 | if (iez.gt.ntlml) iez=ntlml
|
|---|
| 467 | do j=ibz,iez
|
|---|
| 468 | forml(j)=.true.
|
|---|
| 469 | enddo
|
|---|
| 470 | elseif (ifld.eq.2) then ! Res.
|
|---|
| 471 | do j=1,ntlml
|
|---|
| 472 | if (forml(j)) then
|
|---|
| 473 | kbz=irsml1(j)+ibz-1
|
|---|
| 474 | kez=irsml1(j)+iez-1
|
|---|
| 475 | if (kez.gt.irsml2(j)) then
|
|---|
| 476 | kk=irsml2(j)
|
|---|
| 477 | else
|
|---|
| 478 | kk=kez
|
|---|
| 479 | endif
|
|---|
| 480 | do k=kbz,kk
|
|---|
| 481 | forrs(k)=.true.
|
|---|
| 482 | enddo
|
|---|
| 483 | endif
|
|---|
| 484 | enddo
|
|---|
| 485 | elseif (ifld.eq.1) then ! Var.
|
|---|
| 486 | do j=1,ntlml
|
|---|
| 487 | if (forml(j)) then
|
|---|
| 488 | do k=irsml1(j),irsml2(j)
|
|---|
| 489 | kv=nvrrs(k)
|
|---|
| 490 | if (forrs(k).and.kv.gt.0) then
|
|---|
| 491 | ll=ivrrs1(k)
|
|---|
| 492 | lbz=ll+ibz-1
|
|---|
| 493 | if (iez.gt.kv) then
|
|---|
| 494 | lez=ll+kv-1
|
|---|
| 495 | else
|
|---|
| 496 | lez=ll+iez-1
|
|---|
| 497 | endif
|
|---|
| 498 | do l=lbz,lez
|
|---|
| 499 | forvr(l)=.true.
|
|---|
| 500 | enddo
|
|---|
| 501 | endif
|
|---|
| 502 | enddo
|
|---|
| 503 | endif
|
|---|
| 504 | enddo
|
|---|
| 505 | endif
|
|---|
| 506 |
|
|---|
| 507 | endif
|
|---|
| 508 | endif
|
|---|
| 509 |
|
|---|
| 510 | enddo ! ... identifiers
|
|---|
| 511 | enddo ! ... Fields (excl. value)
|
|---|
| 512 |
|
|---|
| 513 | ! _____________________________________________________ Execute Command
|
|---|
| 514 |
|
|---|
| 515 | if (iredrl(linfld(nfld),val).gt.izero) then ! Read Value
|
|---|
| 516 | did=.false.
|
|---|
| 517 | do i=1,ntlvr
|
|---|
| 518 | if (forvr(i)) then
|
|---|
| 519 | did=.true.
|
|---|
| 520 | vlvrx(i)=val
|
|---|
| 521 |
|
|---|
| 522 | fxvr(i)=fix
|
|---|
| 523 |
|
|---|
| 524 | stvr(i)=.true.
|
|---|
| 525 | endif
|
|---|
| 526 | enddo
|
|---|
| 527 | if (.not.did) write (logString, '(3a)')
|
|---|
| 528 | & ' redvar> No variables affected by command >',
|
|---|
| 529 | & lincmd(1:ice),'<'
|
|---|
| 530 | else
|
|---|
| 531 |
|
|---|
| 532 | ll1=ibegst(linfld(nfld))
|
|---|
| 533 | ll2=iendst(linfld(nfld))
|
|---|
| 534 | write (logString, *) 'll1,ll2, linfld(nfld): ',ll1,ll2,
|
|---|
| 535 | & '>',linfld(nfld)(ll1:ll2),'<'
|
|---|
| 536 |
|
|---|
| 537 | goto 102
|
|---|
| 538 | endif
|
|---|
| 539 |
|
|---|
| 540 | endif
|
|---|
| 541 | enddo ! ... Commands at one line
|
|---|
| 542 | endif
|
|---|
| 543 | goto 1
|
|---|
| 544 |
|
|---|
| 545 | 2 close(lunvar)
|
|---|
| 546 | ! __________________________ Summary
|
|---|
| 547 | iv=0
|
|---|
| 548 | do i=1,ntlml
|
|---|
| 549 |
|
|---|
| 550 | ie=iendst(nmml(i))
|
|---|
| 551 |
|
|---|
| 552 | do j =1,6
|
|---|
| 553 | if (gbpr(j,i).ne.zero) then
|
|---|
| 554 |
|
|---|
| 555 | do k = 1,3
|
|---|
| 556 | write(strg(k),'(f17.6)') gbpr(k,i)
|
|---|
| 557 | enddo
|
|---|
| 558 | do k = 4,6
|
|---|
| 559 | write(strg(k),'(f17.6)') (gbpr(k,i)*crd)
|
|---|
| 560 | enddo
|
|---|
| 561 |
|
|---|
| 562 | write (logString, '(3a,/,1x,5(a,2x),a)') ' redvar> ',
|
|---|
| 563 | & nmml(i)(1:ie),
|
|---|
| 564 | & ' with global parameters:',
|
|---|
| 565 | & (strg(k)(ibegst(strg(k)):),k=1,6)
|
|---|
| 566 | call setvar(i,vlvrx)
|
|---|
| 567 | goto 3
|
|---|
| 568 | endif
|
|---|
| 569 | enddo
|
|---|
| 570 |
|
|---|
| 571 | 3 if (nvrml(i).gt.0) then
|
|---|
| 572 | iml=i
|
|---|
| 573 | did=.false.
|
|---|
| 574 | in=0
|
|---|
| 575 | jb=irsml1(i)-1
|
|---|
| 576 | do j=irsml1(i),irsml2(i)
|
|---|
| 577 | kk=ivrrs1(j)
|
|---|
| 578 | do k=kk,kk+nvrrs(j)-1
|
|---|
| 579 | iv=iv+1
|
|---|
| 580 | if (stvr(iv)) then
|
|---|
| 581 | did=.true.
|
|---|
| 582 | if (fxvr(iv)) then
|
|---|
| 583 | write(logString,'(3a,i4,1x,4a,f10.3,a)') ' redvar> ',
|
|---|
| 584 | & nmml(i)(1:ie),': residue ',j-jb,seq(j),
|
|---|
| 585 | & ': ',nmvr(iv),' set ',vlvrx(iv),' Fixed'
|
|---|
| 586 | else
|
|---|
| 587 | write (logString, '(3a,i4,1x,4a,f10.3)') ' redvar> ',
|
|---|
| 588 | & nmml(i)(1:ie),': residue ',j-jb,seq(j),
|
|---|
| 589 | & ': ',nmvr(iv),' set ',vlvrx(iv)
|
|---|
| 590 | endif
|
|---|
| 591 | ity=ityvr(iv)
|
|---|
| 592 | if (ity.eq.3.or.ity.eq.2)
|
|---|
| 593 | & vlvrx(iv)=vlvrx(iv)*cdr ! angles
|
|---|
| 594 |
|
|---|
| 595 | else
|
|---|
| 596 | in=in+1
|
|---|
| 597 | endif
|
|---|
| 598 | enddo
|
|---|
| 599 | enddo
|
|---|
| 600 | if (did) then
|
|---|
| 601 | if (in.gt.0) write (logString, '(3a,i5,a)')
|
|---|
| 602 | & ' redvar> Molecule ',nmml(i)(1:ie),': ',in,
|
|---|
| 603 | & ' variable(s) remain unchanged'
|
|---|
| 604 | call setvar(iml,vlvrx)
|
|---|
| 605 | else
|
|---|
| 606 | write (logString, '(3a)') ' redvar> Molecule ',
|
|---|
| 607 | & nmml(i)(1:ie),': No internal variables changed'
|
|---|
| 608 | endif
|
|---|
| 609 | endif
|
|---|
| 610 | enddo
|
|---|
| 611 |
|
|---|
| 612 | return
|
|---|
| 613 | ! ____________________________________________________________ Errors
|
|---|
| 614 | 100 write (logString, '(3a)') ' redvar> Cannot interpret command >',
|
|---|
| 615 | & lincmd(1:ice),'<'
|
|---|
| 616 | close(lunvar)
|
|---|
| 617 | stop
|
|---|
| 618 | 101 write (logString, '(a,i5,a)') ' redvar> Command number ',ncmd,
|
|---|
| 619 | & ' reached'
|
|---|
| 620 | close(lunvar)
|
|---|
| 621 | stop
|
|---|
| 622 | 102 write (logString, '(3a)') ' redvar> Cannot read value from >',
|
|---|
| 623 | & lincmd(1:ice),'<'
|
|---|
| 624 | close(lunvar)
|
|---|
| 625 | stop
|
|---|
| 626 | 103 write (logString, '(a,i3,3a)') ' redvar> Cannot read >',maxide,
|
|---|
| 627 | & ' identifiers from >',linfld(ii)(1:ife),'<'
|
|---|
| 628 | close(lunvar)
|
|---|
| 629 | stop
|
|---|
| 630 | 104 write (logString, '(5a)') ' redvar> Error in identifier >',
|
|---|
| 631 | & linide(1:ide),'< of command >',lincmd(1:ice),'<'
|
|---|
| 632 | close(lunvar)
|
|---|
| 633 | stop
|
|---|
| 634 | 105 write (logString, '(a,/,a,/,2a,/)')
|
|---|
| 635 | & ' redvar> line with global paramters:',
|
|---|
| 636 | & line(1:ile),' must contain 6 floating',
|
|---|
| 637 | & ' point numbers separated by commas !'
|
|---|
| 638 | close(lunvar)
|
|---|
| 639 | stop
|
|---|
| 640 |
|
|---|
| 641 | 106 write (logString, '(a,/,a,/,2a,/)')
|
|---|
| 642 | & ' redvar> line with global paramters:',
|
|---|
| 643 | & line(1:ile),' angles must be inside ',
|
|---|
| 644 | &'ranges [-180,180], [-90,90], and [-180,180] Deg., respectively !'
|
|---|
| 645 | close(lunvar)
|
|---|
| 646 | stop
|
|---|
| 647 |
|
|---|
| 648 | end
|
|---|
