source/wham/src/bxread.F

   1       subroutine bxread(nazwa,islice,ii,jj,kk,ll,mm,iR,ib,iparm)
   2       implicit none
   3       include "DIMENSIONS"
   4       include "DIMENSIONS.ZSCOPT"
   5       include "DIMENSIONS.FREE"
   6 #ifdef MPI
   7       include "mpif.h"
   8       integer IERROR,ERRCODE,STATUS(MPI_STATUS_SIZE)
   9       include "COMMON.MPI"
  10 #endif
  11       include "COMMON.CHAIN"
  12       include "COMMON.IOUNITS"
  13       include "COMMON.PROTFILES"
  14       include "COMMON.NAMES"
  15       include "COMMON.VAR"
  16       include "COMMON.GEO"
  17       include "COMMON.ENEPS"
  18       include "COMMON.PROT"
  19       include "COMMON.INTERACT"
  20       include "COMMON.FREE"
  21       include "COMMON.SBRIDGE"
  22       real*4 csingle(3,maxres2)
  23       character*64 nazwa,bprotfile_temp
  24       character*3 liczba
  25       integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if
  26       integer nrec,nlines,iscor,islice
  27       double precision energ
  28       integer ilen,iroof
  29       external ilen,iroof
  30       double precision rmsdev,energia(0:max_ene),efree,eini,temp
  31       double precision prop(maxQ)
  32       integer ntot_all(0:maxprocs-1)
  33       integer iparm,ib,iib,ir,nprop,nthr,nrec_slice
  34       double precision etot,time
  35       logical lerr
  36       nrec_slice=(rec_end(iR,ib,iparm)-rec_start(iR,ib,iparm)+1)/nslice
  37       is=rec_start(iR,ib,iparm)+(islice-1)*nrec_slice
  38       ie=rec_start(iR,ib,iparm)+islice*nrec_slice-1
  39       write (iout,*) "bxread: islice",islice," nslice",nslice,
  40      & " nrec_slice",nrec_slice
  41       write (iout,*) "is",is," ie",ie,"rec_start",
  42      &  rec_start(iR,ib,iparm)," rec_end",rec_end(iR,ib,iparm)
  43       do i=is,ie
  44             read(ientin,rec=i+1,err=101)
  45      &        ((csingle(l,k),l=1,3),k=1,nres),
  46      &        ((csingle(l,k+nres),l=1,3),k=nnt,nct),
  47      &        nss,(ihpb(k),jhpb(k),k=1,nss),
  48      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iscor
  49             ii=ii+1
  50             kk=kk+1
  51             if (mod(kk,isampl(iparm)).eq.0) then
  52             jj=jj+1
  53             write(ientout,rec=jj)
  54      &        ((csingle(l,k),l=1,3),k=1,nres),
  55      &        ((csingle(l,k+nres),l=1,3),k=nnt,nct),
  56      &        nss,(ihpb(k),jhpb(k),k=1,nss),
  57      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iR,ib,iparm
  58 #ifdef DEBUG
  59             do i=1,2*nres
  60               do j=1,3
  61                 c(j,i)=csingle(j,i)
  62               enddo
  63             enddo
  64             call int_from_cart1(.false.)
  65             write (iout,*) "Writing conformation, record",jj
  66             write (iout,*) "Cartesian coordinates"
  67             write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
  68             write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
  69             write (iout,*) "Internal coordinates"
  70             write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
  71             write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
  72             write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
  73             write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
  74             write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
  75             write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
  76             write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
  77             write (iout,'(f10.5,i5)') rmsdev,iscor
  78 #endif
  79             endif
  80           enddo
  81   101     continue
  82           close(ientin)
  83           write (iout,*) ii," conformations read from DA file ",
  84      &      nazwa(:ilen(nazwa))
  85           write (iout,*) kk," conformations read so far, slice",islice
  86           write (iout,*) jj," conformations stored so far, slice",islice
  87
  88       return
  89       end