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
  24       character*128 bprotfile_temp
  25       character*3 liczba
  26       integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if,m
  27       integer nrec,nlines,iscor,islice
  28       double precision energ
  29       integer ilen,iroof
  30       external ilen,iroof
  31       double precision rmsdev,energia(0:max_ene),efree,eini,temp
  32       double precision prop(maxQ)
  33       integer ntot_all(0:maxprocs-1)
  34       integer iparm,ib,iib,ir,nprop,nthr,nrec_slice
  35       double precision etot,time
  36       logical lerr
  37       nrec_slice=(rec_end(iR,ib,iparm)-rec_start(iR,ib,iparm)+1)/nslice
  38       is=rec_start(iR,ib,iparm)+(islice-1)*nrec_slice
  39       ie=rec_start(iR,ib,iparm)+islice*nrec_slice-1
  40       write (iout,*) "bxread: islice",islice," nslice",nslice,
  41      & " nrec_slice",nrec_slice
  42       write (iout,*) "is",is," ie",ie,"rec_start",
  43      &  rec_start(iR,ib,iparm)," rec_end",rec_end(iR,ib,iparm)
  44       do i=is,ie
  45             read(ientin,rec=i+1,err=101)
  46      &        ((csingle(l,k),l=1,3),k=1,nres),
  47      &        ((csingle(l,k+nres),l=1,3),k=nnt,nct),
  48      &        nss,(ihpb(k),jhpb(k),k=1,nss),
  49      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iscor
  50             ii=ii+1
  51             kk=kk+1
  52        write(iout,*) 'BXWEJ',eini,l
  53        flush(iout)
  54             if (mod(kk,isampl(iparm)).eq.0) then
  55             jj=jj+1
  56             write(ientout,rec=jj)
  57      &        ((csingle(l,k),l=1,3),k=1,nres),
  58      &        ((csingle(l,k+nres),l=1,3),k=nnt,nct),
  59      &        nss,(ihpb(k),jhpb(k),k=1,nss),
  60      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iR,ib,iparm
  61 #ifdef DEBUG
  62             do l=1,2*nres
  63               do j=1,3
  64                 c(j,l)=csingle(j,l)
  65               enddo
  66             enddo
  67             call int_from_cart1(.false.)
  68             write (iout,*) "Writing conformation, record",jj
  69             write (iout,*) "Cartesian coordinates"
  70             write (iout,'(8f10.5)') ((c(j,m),j=1,3),m=1,nres)
  71             write (iout,'(8f10.5)') ((c(j,m+nres),j=1,3),m=nnt,nct)
  72             write (iout,*) "Internal coordinates"
  73             write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
  74             write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
  75             write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
  76             write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
  77             write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
  78             write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
  79             write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
  80             write (iout,'(f10.5,i5)') rmsdev,iscor
  81 #endif
  82             endif
  83           enddo
  84   101     continue
  85           close(ientin)
  86           write (iout,*) ii," conformations read from DA file ",
  87      &      nazwa(:ilen(nazwa))
  88           write (iout,*) kk," conformations read so far, slice",islice
  89           write (iout,*) jj," conformations stored so far, slice",islice
  90
  91       return
  92       end