source/unres/src-HCD-5D/contact_cp2.F

   1       subroutine contact_cp2(var,var2,iff,ieval,in_pdb)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6 #endif
   7       include 'COMMON.SBRIDGE'
   8       include 'COMMON.FFIELD'
   9       include 'COMMON.IOUNITS'
  10       include 'COMMON.DISTFIT'
  11       include 'COMMON.VAR'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.MINIM'
  14
  15       character*50 linia
  16       integer nf,ij(4)
  17       double precision var(maxvar),var2(maxvar)
  18       double precision time0,time1
  19       integer iff(maxres),ieval
  20       double precision theta1(maxres),phi1(maxres),alph1(maxres),
  21      &                 omeg1(maxres)
  22
  23
  24        call var_to_geom(nvar,var)
  25        call chainbuild
  26        nhpb0=nhpb
  27        ind=0
  28        do i=1,nres-3
  29          do j=i+3,nres
  30           ind=ind+1
  31           if ( iff(i).eq.1.and.iff(j).eq.1 ) then
  32             d0(ind)=DIST(i,j)
  33             w(ind)=10.0
  34             nhpb=nhpb+1
  35             ihpb(nhpb)=i
  36             jhpb(nhpb)=j
  37             forcon(nhpb)=10.0
  38             dhpb(nhpb)=d0(ind)
  39           else
  40             w(ind)=0.0
  41           endif
  42          enddo
  43        enddo
  44        call hpb_partition
  45
  46        do i=1,nres
  47         theta1(i)=theta(i)
  48         phi1(i)=phi(i)
  49         alph1(i)=alph(i)
  50         omeg1(i)=omeg(i)
  51        enddo
  52
  53        call var_to_geom(nvar,var2)
  54
  55        do i=1,nres
  56           if ( iff(i).eq.1 ) then
  57               theta(i)=theta1(i)
  58               phi(i)=phi1(i)
  59               alph(i)=alph1(i)
  60               omeg(i)=omeg1(i)
  61           endif
  62        enddo
  63
  64        call chainbuild
  65 cd       call write_pdb(3,'combined structure',0d0)
  66 cd       time0=MPI_WTIME()
  67
  68        NX=NRES-3
  69        NY=((NRES-4)*(NRES-5))/2
  70        call distfit(.true.,200)
  71
  72 cd       time1=MPI_WTIME()
  73 cd       write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec'
  74
  75        ipot0=ipot
  76        maxmin0=maxmin
  77        maxfun0=maxfun
  78        wstrain0=wstrain
  79
  80        ipot=6
  81        maxmin=2000
  82        maxfun=5000
  83        call geom_to_var(nvar,var)
  84 cd       time0=MPI_WTIME()
  85        call minimize(etot,var,iretcode,nfun)
  86        write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun
  87
  88 cd       time1=MPI_WTIME()
  89 cd       write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0,
  90 cd     &         nfun/(time1-time0),' SOFT eval/s'
  91         call var_to_geom(nvar,var)
  92         call chainbuild
  93
  94
  95         iwsk=0
  96         nf=0
  97         if (iff(1).eq.1) then
  98           iwsk=1
  99           nf=nf+1
 100           ij(nf)=0
 101         endif
 102         do i=2,nres
 103            if ( iwsk.eq.0.and.iff(i-1).eq.0.and.iff(i).eq.1 ) then
 104              iwsk=1
 105              nf=nf+1
 106              ij(nf)=i
 107            endif
 108            if ( iwsk.eq.1.and.iff(i-1).eq.1.and.iff(i).eq.0 ) then
 109              iwsk=0
 110              nf=nf+1
 111              ij(nf)=i-1
 112            endif
 113         enddo
 114         if (iff(nres).eq.1) then
 115           nf=nf+1
 116           ij(nf)=nres
 117         endif
 118
 119
 120 cd        write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
 121 cd     &                     "select",ij(1),"-",ij(2),
 122 cd     &                         ",",ij(3),"-",ij(4)
 123 cd        call write_pdb(in_pdb,linia,etot)
 124
 125
 126        ipot=ipot0
 127        maxmin=maxmin0
 128        maxfun=maxfun0
 129 cd       time0=MPI_WTIME()
 130        call minimize(etot,var,iretcode,nfun)
 131 cd       write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun
 132        ieval=nfun
 133
 134 cd       time1=MPI_WTIME()
 135 cd       write (iout,'(a,f6.2,f8.2,a)')' Time for DIST min.',time1-time0,
 136 cd     &         nfun/(time1-time0),' eval/s'
 137 cd       call var_to_geom(nvar,var)
 138 cd       call chainbuild
 139 cd       call write_pdb(6,'dist structure',etot)
 140
 141
 142        nhpb= nhpb0
 143        link_start=1
 144        link_end=nhpb
 145        wstrain=wstrain0
 146
 147        return
 148        end