source/wham/src-M-Pawel/molread_zs.F

   1       subroutine molread(*)
   2 C
   3 C Read molecular data.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   8       include 'COMMON.IOUNITS'
   9       include 'COMMON.GEO'
  10       include 'COMMON.VAR'
  11       include 'COMMON.INTERACT'
  12       include 'COMMON.LOCAL'
  13       include 'COMMON.NAMES'
  14       include 'COMMON.CHAIN'
  15       include 'COMMON.FFIELD'
  16       include 'COMMON.SBRIDGE'
  17       include 'COMMON.TORCNSTR'
  18       include 'COMMON.CONTROL'
  19       character*4 sequence(maxres)
  20       integer rescode
  21       double precision x(maxvar)
  22       character*320 controlcard,ucase
  23       dimension itype_pdb(maxres)
  24       logical seq_comp
  25       call card_concat(controlcard,.true.)
  26       call reada(controlcard,'SCAL14',scal14,0.4d0)
  27       call reada(controlcard,'SCALSCP',scalscp,1.0d0)
  28       call reada(controlcard,'CUTOFF',cutoff_corr,7.0d0)
  29       call reada(controlcard,'DELT_CORR',delt_corr,0.5d0)
  30       r0_corr=cutoff_corr-delt_corr
  31       call readi(controlcard,"NRES",nres,0)
  32       iscode=index(controlcard,"ONE_LETTER")
  33       if (nres.le.0) then
  34         write (iout,*) "Error: no residues in molecule"
  35         return1
  36       endif
  37       if (nres.gt.maxres) then
  38         write (iout,*) "Error: too many residues",nres,maxres
  39       endif
  40       write(iout,*) 'nres=',nres
  41 C Read sequence of the protein
  42       if (iscode.gt.0) then
  43         read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
  44       else
  45         read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
  46       endif
  47 C Convert sequence to numeric code
  48       do i=1,nres
  49         itype(i)=rescode(i,sequence(i),iscode)
  50       enddo
  51       write (iout,*) "Numeric code:"
  52       write (iout,'(20i4)') (itype(i),i=1,nres)
  53       do i=1,nres-1
  54 #ifdef PROCOR
  55         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
  56 #else
  57         if (itype(i).eq.ntyp1) then
  58 #endif
  59           itel(i)=0
  60 #ifdef PROCOR
  61         else if (iabs(itype(i+1)).ne.20) then
  62 #else
  63         else if (iabs(itype(i)).ne.20) then
  64 #endif
  65           itel(i)=1
  66         else
  67           itel(i)=2
  68         endif
  69       enddo
  70        write (iout,*) "ITEL"
  71        do i=1,nres-1
  72          write (iout,*) i,itype(i),itel(i)
  73        enddo
  74       call read_bridge
  75
  76       if (with_dihed_constr) then
  77
  78       read (inp,*) ndih_constr
  79       if (ndih_constr.gt.0) then
  80         read (inp,*) ftors
  81         write (iout,*) 'FTORS',ftors
  82         read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
  83         write (iout,*)
  84      &   'There are',ndih_constr,' constraints on phi angles.'
  85         do i=1,ndih_constr
  86           write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
  87         enddo
  88         do i=1,ndih_constr
  89           phi0(i)=deg2rad*phi0(i)
  90           drange(i)=deg2rad*drange(i)
  91         enddo
  92       endif
  93
  94       endif
  95
  96       nnt=1
  97       nct=nres
  98       if (itype(1).eq.ntyp1) nnt=2
  99       if (itype(nres).eq.ntyp1) nct=nct-1
 100       write(iout,*) 'NNT=',NNT,' NCT=',NCT
 101       call setup_var
 102       call init_int_table
 103       if (ns.gt.0) then
 104         write (iout,'(/a,i3,a)') 'The chain contains',ns,
 105      &  ' disulfide-bridging cysteines.'
 106         write (iout,'(20i4)') (iss(i),i=1,ns)
 107         write (iout,'(/a/)') 'Pre-formed links are:'
 108         do i=1,nss
 109           i1=ihpb(i)-nres
 110           i2=jhpb(i)-nres
 111           it1=itype(i1)
 112           it2=itype(i2)
 113          write (iout,'(2a,i3,3a,i3,a,3f10.3)')
 114      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',
 115      &    dhpb(i),ebr,forcon(i)
 116         enddo
 117       endif
 118       write (iout,'(a)')
 119       return
 120       end
 121 c-----------------------------------------------------------------------------
 122       logical function seq_comp(itypea,itypeb,length)
 123       implicit none
 124       integer length,itypea(length),itypeb(length)
 125       integer i
 126       do i=1,length
 127         if (itypea(i).ne.itypeb(i)) then
 128           seq_comp=.false.
 129           return
 130         endif
 131       enddo
 132       seq_comp=.true.
 133       return
 134       end
 135 c-----------------------------------------------------------------------------
 136       subroutine read_bridge
 137 C Read information about disulfide bridges.
 138       implicit real*8 (a-h,o-z)
 139       include 'DIMENSIONS'
 140       include 'DIMENSIONS.ZSCOPT'
 141       include 'COMMON.IOUNITS'
 142       include 'COMMON.GEO'
 143       include 'COMMON.VAR'
 144       include 'COMMON.INTERACT'
 145       include 'COMMON.NAMES'
 146       include 'COMMON.CHAIN'
 147       include 'COMMON.FFIELD'
 148       include 'COMMON.SBRIDGE'
 149 C Read bridging residues.
 150       read (inp,*) ns,(iss(i),i=1,ns)
 151       print *,'ns=',ns
 152       write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
 153 C Check whether the specified bridging residues are cystines.
 154       do i=1,ns
 155         if (itype(iss(i)).ne.1) then
 156           write (iout,'(2a,i3,a)')
 157      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 158      &   ' can form a disulfide bridge?!!!'
 159           write (*,'(2a,i3,a)')
 160      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 161      &   ' can form a disulfide bridge?!!!'
 162          stop
 163         endif
 164       enddo
 165 C Read preformed bridges.
 166       if (ns.gt.0) then
 167       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
 168       write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
 169       if (nss.gt.0) then
 170         nhpb=nss
 171 C Check if the residues involved in bridges are in the specified list of
 172 C bridging residues.
 173         do i=1,nss
 174           do j=1,i-1
 175             if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
 176      &      .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
 177               write (iout,'(a,i3,a)') 'Disulfide pair',i,
 178      &      ' contains residues present in other pairs.'
 179               write (*,'(a,i3,a)') 'Disulfide pair',i,
 180      &      ' contains residues present in other pairs.'
 181               stop
 182             endif
 183           enddo
 184           do j=1,ns
 185             if (ihpb(i).eq.iss(j)) goto 10
 186           enddo
 187           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 188    10     continue
 189           do j=1,ns
 190             if (jhpb(i).eq.iss(j)) goto 20
 191           enddo
 192           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 193    20     continue
 194           dhpb(i)=dbr
 195           forcon(i)=fbr
 196         enddo
 197         do i=1,nss
 198           ihpb(i)=ihpb(i)+nres
 199           jhpb(i)=jhpb(i)+nres
 200         enddo
 201       endif
 202       endif
 203       return
 204       end
 205 c------------------------------------------------------------------------------
 206       subroutine read_angles(kanal,iscor,energ,iprot,*)
 207       implicit real*8 (a-h,o-z)
 208       include 'DIMENSIONS'
 209       include 'DIMENSIONS.ZSCOPT'
 210       include 'COMMON.INTERACT'
 211       include 'COMMON.SBRIDGE'
 212       include 'COMMON.GEO'
 213       include 'COMMON.VAR'
 214       include 'COMMON.CHAIN'
 215       include 'COMMON.IOUNITS'
 216       character*80 lineh
 217       read(kanal,'(a80)',end=10,err=10) lineh
 218       read(lineh(:5),*,err=8) ic
 219       read(lineh(6:),*,err=8) energ
 220       goto 9
 221     8 ic=1
 222       print *,'error, assuming e=1d10',lineh
 223       energ=1d10
 224       nss=0
 225     9 continue
 226       read(lineh(18:),*,end=10,err=10) nss
 227       IF (NSS.LT.9) THEN
 228         read (lineh(20:),*,end=10,err=10)
 229      &  (IHPB(I),JHPB(I),I=1,NSS),iscor
 230       ELSE
 231         read (lineh(20:),*,end=10,err=10) (IHPB(I),JHPB(I),I=1,8)
 232         read (kanal,*,end=10,err=10) (IHPB(I),JHPB(I),
 233      &    I=9,NSS),iscor
 234       ENDIF
 235 c      print *,"energy",energ," iscor",iscor
 236       read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
 237       read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
 238       read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
 239       read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
 240       do i=1,nres
 241         theta(i)=deg2rad*theta(i)
 242         phi(i)=deg2rad*phi(i)
 243         alph(i)=deg2rad*alph(i)
 244         omeg(i)=deg2rad*omeg(i)
 245       enddo
 246       return
 247    10 return1
 248       end