source/wham/src-M/read_dist_constr.F

   1       subroutine read_dist_constr
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.FREE'
   5       include 'COMMON.CONTROL'
   6       include 'COMMON.CHAIN'
   7       include 'COMMON.IOUNITS'
   8       include 'COMMON.SBRIDGE'
   9       integer ifrag_(2,100),ipair_(2,100)
  10       double precision wfrag_(100),wpair_(100)
  11       character*500 controlcard
  12       logical normalize,next
  13       integer restr_type
  14       double precision xlink(4,0:4) /
  15 c           a          b       c     sigma
  16      &   0.0d0,0.0d0,0.0d0,0.0d0,                             ! default, no xlink potential
  17      &   0.00305218d0,9.46638d0,4.68901d0,4.74347d0,          ! ZL
  18      &   0.00214928d0,12.7517d0,0.00375009d0,6.13477d0,       ! ADH
  19      &   0.00184547d0,11.2678d0,0.00140292d0,7.00868d0,       ! PDH
  20      &   0.000161786d0,6.29273d0,4.40993d0,7.13956d0    /     ! DSS
  21       write (iout,*) "Calling read_dist_constr"
  22 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
  23 c      call flush(iout)
  24       next=.true.
  25
  26       DO WHILE (next)
  27
  28       call card_concat(controlcard,.true.)
  29       next = index(controlcard,"NEXT").gt.0
  30       call readi(controlcard,"RESTR_TYPE",restr_type,constr_dist)
  31       write (iout,*) "restr_type",restr_type
  32       call readi(controlcard,"NFRAG",nfrag_,0)
  33       call readi(controlcard,"NFRAG",nfrag_,0)
  34       call readi(controlcard,"NPAIR",npair_,0)
  35       call readi(controlcard,"NDIST",ndist_,0)
  36       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
  37       if (restr_type.eq.10)
  38      &  call reada(controlcard,'WBOLTZD',wboltzd,0.591d0)
  39       call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
  40       call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
  41       call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
  42       call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
  43       normalize = index(controlcard,"NORMALIZE").gt.0
  44       write (iout,*) "WBOLTZD",wboltzd
  45 c      write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
  46 c      write (iout,*) "IFRAG"
  47 c      do i=1,nfrag_
  48 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
  49 c      enddo
  50 c      write (iout,*) "IPAIR"
  51 c      do i=1,npair_
  52 c        write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
  53 c      enddo
  54       if (nfrag_.gt.0) then
  55         nres0=nres
  56         read(inp,'(a)') pdbfile
  57         write (iout,*)
  58      & "Distance restraints will be constructed from structure ",pdbfile
  59         open(ipdbin,file=pdbfile,status='old',err=11)
  60         call readpdb(.true.)
  61         nres=nres0
  62         close(ipdbin)
  63       endif
  64       do i=1,nfrag_
  65         if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
  66         if (ifrag_(2,i).gt.nstart_sup+nsup-1)
  67      &    ifrag_(2,i)=nstart_sup+nsup-1
  68 c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
  69 c        call flush(iout)
  70         if (wfrag_(i).eq.0.0d0) cycle
  71         do j=ifrag_(1,i),ifrag_(2,i)-1
  72           do k=j+1,ifrag_(2,i)
  73 c            write (iout,*) "j",j," k",k
  74             ddjk=dist(j,k)
  75             if (restr_type.eq.1) then
  76               nhpb=nhpb+1
  77               irestr_type(nhpb)=1
  78               ihpb(nhpb)=j
  79               jhpb(nhpb)=k
  80               dhpb(nhpb)=ddjk
  81               forcon(nhpb)=wfrag_(i)
  82             else if (constr_dist.eq.2) then
  83               if (ddjk.le.dist_cut) then
  84                 nhpb=nhpb+1
  85                 irestr_type(nhpb)=1
  86                 ihpb(nhpb)=j
  87                 jhpb(nhpb)=k
  88                 dhpb(nhpb)=ddjk
  89                 forcon(nhpb)=wfrag_(i)
  90               endif
  91             else if (restr_type.eq.3) then
  92               nhpb=nhpb+1
  93               irestr_type(nhpb)=1
  94               ihpb(nhpb)=j
  95               jhpb(nhpb)=k
  96               dhpb(nhpb)=ddjk
  97               forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
  98             endif
  99             write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
 100      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
 101           enddo
 102         enddo
 103       enddo
 104       do i=1,npair_
 105         if (wpair_(i).eq.0.0d0) cycle
 106         ii = ipair_(1,i)
 107         jj = ipair_(2,i)
 108         if (ii.gt.jj) then
 109           itemp=ii
 110           ii=jj
 111           jj=itemp
 112         endif
 113         do j=ifrag_(1,ii),ifrag_(2,ii)
 114           do k=ifrag_(1,jj),ifrag_(2,jj)
 115             if (restr_type.eq.1) then
 116               nhpb=nhpb+1
 117               irestr_type(nhpb)=1
 118               ihpb(nhpb)=j
 119               jhpb(nhpb)=k
 120               dhpb(nhpb)=ddjk
 121               forcon(nhpb)=wfrag_(i)
 122             else if (constr_dist.eq.2) then
 123               if (ddjk.le.dist_cut) then
 124                 nhpb=nhpb+1
 125                 irestr_type(nhpb)=1
 126                 ihpb(nhpb)=j
 127                 jhpb(nhpb)=k
 128                 dhpb(nhpb)=ddjk
 129                 forcon(nhpb)=wfrag_(i)
 130               endif
 131             else if (restr_type.eq.3) then
 132               nhpb=nhpb+1
 133               irestr_type(nhpb)=1
 134               ihpb(nhpb)=j
 135               jhpb(nhpb)=k
 136               dhpb(nhpb)=ddjk
 137               forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
 138             endif
 139             write (iout,'(a,3i5,f8.2,f10.1)') "+dist.restr ",
 140      &       nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
 141           enddo
 142         enddo
 143       enddo
 144
 145 c      print *,ndist_
 146       write (iout,*) "Distance restraints as read from input"
 147       do i=1,ndist_
 148         if (restr_type.eq.11) then
 149           read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
 150      &     dhpb1(nhpb+1),ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
 151 c        fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
 152           if (forcon(nhpb+1).le.0.0d0.or.fordepth(nhpb+1).le.0.0d0)cycle
 153           nhpb=nhpb+1
 154           irestr_type(nhpb)=11
 155           write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
 156      &     nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
 157      &     dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
 158           if (ibecarb(nhpb).gt.0) then
 159             ihpb(nhpb)=ihpb(nhpb)+nres
 160             jhpb(nhpb)=jhpb(nhpb)+nres
 161           endif
 162         else if (constr_dist.eq.10) then
 163 c Cross-lonk Markov-like potential
 164           call card_concat(controlcard,.true.)
 165           call readi(controlcard,"ILINK",ihpb(nhpb+1),0)
 166           call readi(controlcard,"JLINK",jhpb(nhpb+1),0)
 167           ibecarb(nhpb+1)=0
 168           if (index(controlcard,"BETA").gt.0) ibecarb(nhpb+1)=1
 169           if (ihpb(nhpb+1).eq.0 .or. jhpb(nhpb+1).eq.0) cycle
 170           if (index(controlcard,"ZL").gt.0) then
 171             link_type=1
 172           else if (index(controlcard,"ADH").gt.0) then
 173             link_type=2
 174           else if (index(controlcard,"PDH").gt.0) then
 175             link_type=3
 176           else if (index(controlcard,"DSS").gt.0) then
 177             link_type=4
 178           else
 179             link_type=0
 180           endif
 181           call reada(controlcard,"AXLINK",dhpb(nhpb+1),
 182      &       xlink(1,link_type))
 183           call reada(controlcard,"BXLINK",dhpb1(nhpb+1),
 184      &       xlink(2,link_type))
 185           call reada(controlcard,"CXLINK",fordepth(nhpb+1),
 186      &       xlink(3,link_type))
 187           call reada(controlcard,"SIGMA",forcon(nhpb+1),
 188      &       xlink(4,link_type))
 189           call reada(controlcard,"SCORE",xlscore(nhpb+1),1.0d0)
 190 c          read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),ibecarb(nhpb+1),
 191 c     &      dhpb(nhpb+1),dhpb1(nhpb+1),forcon(nhpb+1),fordepth(nhpb+1)
 192           if (forcon(nhpb+1).le.0.0d0 .or.
 193      &       (dhpb(nhpb+1).eq.0 .and. dhpb1(nhpb+1).eq.0)) cycle
 194           nhpb=nhpb+1
 195           irestr_type(nhpb)=10
 196           if (ibecarb(nhpb).gt.0) then
 197             ihpb(nhpb)=ihpb(nhpb)+nres
 198             jhpb(nhpb)=jhpb(nhpb)+nres
 199           endif
 200           write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
 201      &     nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
 202      &     dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
 203      &     irestr_type(nhpb)
 204         else
 205 C        print *,"in else"
 206           read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
 207      &     dhpb1(nhpb+1),ibecarb(nhpb+1),forcon(nhpb+1)
 208           if (forcon(nhpb+1).gt.0.0d0) then
 209           nhpb=nhpb+1
 210           if (dhpb1(nhpb).eq.0.0d0) then
 211             irestr_type(nhpb)=1
 212           else
 213             irestr_type(nhpb)=2
 214           endif
 215           if (ibecarb(nhpb).gt.0) then
 216             ihpb(nhpb)=ihpb(nhpb)+nres
 217             jhpb(nhpb)=jhpb(nhpb)+nres
 218           endif
 219           if (dhpb(nhpb).eq.0.0d0)
 220      &       dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
 221         endif
 222         write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
 223      &     nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
 224         endif
 225 C        read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
 226 C        if (forcon(nhpb+1).gt.0.0d0) then
 227 C          nhpb=nhpb+1
 228 C          dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
 229       enddo
 230
 231       ENDDO ! next
 232
 233       fordepthmax=0.0d0
 234       if (normalize) then
 235         do i=nss+1,nhpb
 236           if (irestr_type(i).eq.11.and.fordepth(i).gt.fordepthmax)
 237      &      fordepthmax=fordepth(i)
 238         enddo
 239         do i=nss+1,nhpb
 240           if (irestr_type(i).eq.11) fordepth(i)=fordepth(i)/fordepthmax
 241         enddo
 242       endif
 243       if (nhpb.gt.nss)  then
 244         write (iout,'(/a,i5,a/4a5,2a8,3a10,a5)')
 245      &  "The following",nhpb-nss,
 246      &  " distance restraints have been imposed:",
 247      &  "   Nr"," res1"," res2"," beta","   d1","   d2","    k","    V",
 248      &  "  score"," type"
 249         do i=nss+1,nhpb
 250           write (iout,'(4i5,2f8.2,3f10.5,i5)')i-nss,ihpb(i),jhpb(i),
 251      &  ibecarb(i),dhpb(i),dhpb1(i),forcon(i),fordepth(i),xlscore(i),
 252      &  irestr_type(i)
 253         enddo
 254       endif
 255       write (iout,*)
 256       call hpb_partition
 257       call flush(iout)
 258       return
 259    11 write (iout,*)"read_dist_restr: error reading reference structure"
 260       stop
 261       end