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,m
  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        write(iout,*) 'BXWEJ',eini,l
  52        flush(iout)
  53             if (mod(kk,isampl(iparm)).eq.0) then
  54             jj=jj+1
  55             write(ientout,rec=jj)
  56      &        ((csingle(l,k),l=1,3),k=1,nres),
  57      &        ((csingle(l,k+nres),l=1,3),k=nnt,nct),
  58      &        nss,(ihpb(k),jhpb(k),k=1,nss),
  59      &        eini,efree,rmsdev,(prop(j),j=1,nQ),iR,ib,iparm
  60 #ifdef DEBUG
  61             do l=1,2*nres
  62               do j=1,3
  63                 c(j,l)=csingle(j,l)
  64               enddo
  65             enddo
  66             call int_from_cart1(.false.)
  67             write (iout,*) "Writing conformation, record",jj
  68             write (iout,*) "Cartesian coordinates"
  69             write (iout,'(8f10.5)') ((c(j,m),j=1,3),m=1,nres)
  70             write (iout,'(8f10.5)') ((c(j,m+nres),j=1,3),m=nnt,nct)
  71             write (iout,*) "Internal coordinates"
  72             write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
  73             write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
  74             write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
  75             write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
  76             write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
  77             write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
  78             write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
  79             write (iout,'(f10.5,i5)') rmsdev,iscor
  80 #endif
  81             endif
  82           enddo
  83   101     continue
  84           close(ientin)
  85           write (iout,*) ii," conformations read from DA file ",
  86      &      nazwa(:ilen(nazwa))
  87           write (iout,*) kk," conformations read so far, slice",islice
  88           write (iout,*) jj," conformations stored so far, slice",islice
  89
  90       return
  91       end