+++ /dev/null
- subroutine read_coords(ncon,*)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
-#ifdef MPI
- include "mpif.h"
- integer IERROR,ERRCODE,STATUS(MPI_STATUS_SIZE)
- include "COMMON.MPI"
-#endif
- include "COMMON.CONTROL"
- include "COMMON.CHAIN"
- include "COMMON.INTERACT"
- include "COMMON.IOUNITS"
- include "COMMON.VAR"
- include "COMMON.SBRIDGE"
- include "COMMON.GEO"
- include "COMMON.CLUSTER"
- character*3 liczba
- integer ncon
- integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,if,ib,
- & nn,nn1,inan
- integer ixdrf,iret,itmp
- real*4 prec,reini,refree,rmsdev
- integer nrec,nlines,iscor,lenrec,lenrec_in
- double precision energ,t_acq,tcpu
- integer ilen,iroof
- external ilen,iroof
- double precision rjunk
- integer ntot_all(0:maxprocs-1)
- logical lerr
- double precision energia(0:max_ene),etot
- real*4 csingle(3,maxres2+2)
- integer Previous,Next
- character*256 bprotfiles
-c print *,"Processor",me," calls read_protein_data"
-#ifdef MPI
- if (me.eq.master) then
- Previous=MPI_PROC_NULL
- else
- Previous=me-1
- endif
- if (me.eq.nprocs-1) then
- Next=MPI_PROC_NULL
- else
- Next=me+1
- endif
-c Set the scratchfile names
- write (liczba,'(bz,i3.3)') me
-#endif
-c 1/27/05 AL Change stored coordinates to single precision and don't store
-c energy components in the binary databases.
- lenrec=12*(nres+nct-nnt+1)+4*(2*nss+2)+16
- lenrec_in=12*(nres+nct-nnt+1)+4*(2*nss+2)+24
-#ifdef DEBUG
- write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss
- write (iout,*) "lenrec_in",lenrec_in
-#endif
- bprotfiles=scratchdir(:ilen(scratchdir))//
- & "/"//prefix(:ilen(prefix))//liczba//".xbin"
-
-#ifdef CHUJ
- ICON=1
- 123 continue
- if (from_cart .and. .not. from_bx .and. .not. from_cx) then
- if (efree) then
- read (intin,*,end=13,err=11) energy(icon),totfree(icon),
- & rmstb(icon),
- & nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
- & i=1,nss_all(icon)),iscore(icon)
- else
- read (intin,*,end=13,err=11) energy(icon),rmstb(icon),
- & nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
- & i=1,nss_all(icon)),iscore(icon)
- endif
- read (intin,'(8f10.5)',end=13,err=10)
- & ((allcart(j,i,icon),j=1,3),i=1,nres),
- & ((allcart(j,i+nres,icon),j=1,3),i=nnt,nct)
- print *,icon,energy(icon),nss_all(icon),rmstb(icon)
- else
- read(intin,'(a80)',end=13,err=12) lineh
- read(lineh(:5),*,err=8) ic
- if (efree) then
- read(lineh(6:),*,err=8) energy(icon)
- else
- read(lineh(6:),*,err=8) energy(icon)
- endif
- goto 9
- 8 ic=1
- print *,'error, assuming e=1d10',lineh
- energy(icon)=1d10
- nss=0
- 9 continue
-cold read(lineh(18:),*,end=13,err=11) nss_all(icon)
- ii = index(lineh(15:)," ")+15
- read(lineh(ii:),*,end=13,err=11) nss_all(icon)
- IF (NSS_all(icon).LT.9) THEN
- read (lineh(20:),*,end=102)
- & (IHPB_all(I,icon),JHPB_all(I,icon),I=1,NSS_all(icon)),
- & iscore(icon)
- ELSE
- read (lineh(20:),*,end=102)
- & (IHPB_all(I,icon),JHPB_all(I,icon),I=1,8)
- read (intin,*) (IHPB_all(I,icon),JHPB_all(I,icon),
- & I=9,NSS_all(icon)),iscore(icon)
- ENDIF
-
- 102 continue
-
- PRINT *,'IC:',IC,' ENERGY:',ENERGY(ICON)
- call read_angles(intin,*13)
- do i=1,nres
- phiall(i,icon)=phi(i)
- thetall(i,icon)=theta(i)
- alphall(i,icon)=alph(i)
- omall(i,icon)=omeg(i)
- enddo
- endif
- ICON=ICON+1
- GOTO 123
-C
-C CALCULATE DISTANCES
-C
- 10 print *,'something wrong with angles'
- goto 13
- 11 print *,'something wrong with NSS',nss
- goto 13
- 12 print *,'something wrong with header'
-
- 13 NCON=ICON-1
-
-#endif
- call flush(iout)
- jj_old=1
- open (icbase,file=bprotfiles,status="unknown",
- & form="unformatted",access="direct",recl=lenrec)
-c Read conformations from binary DA files (one per batch) and write them to
-c a binary DA scratchfile.
- jj=0
- jjj=0
-#ifdef MPI
- write (liczba,'(bz,i3.3)') me
- IF (ME.EQ.MASTER) THEN
-c Only the master reads the database; it'll send it to the other procs
-c through a ring.
-#endif
- t_acq = tcpu()
- icount=0
-
- if (from_bx) then
-
- open (intin,file=intinname,status="old",form="unformatted",
- & access="direct",recl=lenrec_in)
-
- else if (from_cx) then
-#if (defined(AIX) && !defined(JUBL))
- call xdrfopen_(ixdrf,intinname, "r", iret)
-#else
- call xdrfopen(ixdrf,intinname, "r", iret)
-#endif
- prec=10000.0
- write (iout,*) "xdrfopen: iret",iret
- if (iret.eq.0) then
- write (iout,*) "Error: coordinate file ",
- & intinname(:ilen(intinname))," does not exist."
- call flush(iout)
-#ifdef MPI
- call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
-#endif
- stop
- endif
- else
- write (iout,*) "Error: coordinate format not specified"
- call flush(iout)
-#ifdef MPI
- call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
-#else
- stop
-#endif
- endif
-
-#define DEBUG
-#ifdef DEBUG
- write (iout,*) "Opening file ",intinname(:ilen(intinname))
- write (iout,*) "lenrec",lenrec_in
- call flush(iout)
-#endif
-#undef DEBUG
-c write (iout,*) "maxconf",maxconf
- i=0
- do while (.true.)
- i=i+1
- if (i.gt.maxconf) then
- write (iout,*) "Error: too many conformations ",
- & "(",maxconf,") maximum."
-#ifdef MPI
- call MPI_Abort(MPI_COMM_WORLD,errcode,ierror)
-#endif
- stop
- endif
-c write (iout,*) "i",i
-c call flush(iout)
- if (from_bx) then
- read(intin,err=101,end=101)
- & ((csingle(l,k),l=1,3),k=1,nres),
- & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
- & nss,(ihpb(k),jhpb(k),k=1,nss),
- & energy(jj+1),
- & entfac(jj+1),rmstb(jj+1),iscor
- do j=1,2*nres
- do k=1,3
- c(k,j)=csingle(k,j)
- enddo
- enddo
- else
-#if (defined(AIX) && !defined(JUBL))
- call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf, nss, iret)
- if (iret.eq.0) goto 101
- do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf, jhpb(j), iret)
- if (iret.eq.0) goto 101
- enddo
- call xdrffloat_(ixdrf,reini,iret)
- if (iret.eq.0) goto 101
- call xdrffloat_(ixdrf,refree,iret)
- if (iret.eq.0) goto 101
- call xdrffloat_(ixdrf,rmsdev,iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf,iscor,iret)
- if (iret.eq.0) goto 101
-#else
- write (iout,*) "calling xdrf3dfcoord"
- call xdrf3dfcoord(ixdrf, csingle, itmp, prec, iret)
- write (iout,*) "iret",iret
-c call flush(iout)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf, nss, iret)
-c write (iout,*) "iret",iret
-c write (iout,*) "nss",nss
- call flush(iout)
- if (iret.eq.0) goto 101
- do k=1,nss
- call xdrfint(ixdrf, ihpb(k), iret)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf, jhpb(k), iret)
- if (iret.eq.0) goto 101
- enddo
- call xdrffloat(ixdrf,reini,iret)
- if (iret.eq.0) goto 101
- call xdrffloat(ixdrf,refree,iret)
- if (iret.eq.0) goto 101
- call xdrffloat(ixdrf,rmsdev,iret)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf,iscor,iret)
- if (iret.eq.0) goto 101
-#endif
- energy(jj+1)=reini
- entfac(jj+1)=refree
- rmstb(jj+1)=rmsdev
- do k=1,nres
- do l=1,3
- c(l,k)=csingle(l,k)
- enddo
- enddo
- do k=nnt,nct
- do l=1,3
- c(l,nres+k)=csingle(l,nres+k-nnt+1)
- enddo
- enddo
- endif
-#ifdef DEBUG
- write (iout,'(5hREAD ,i5,3f15.4,i10)')
- & jj+1,energy(jj+1),entfac(jj+1),
- & rmstb(jj+1),iscor
- write (iout,*) "Conformation",jjj+1,jj+1
- write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
- write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
- call flush(iout)
-#endif
- call add_new_cconf(jjj,jj,jj_old,icount,Next)
- enddo
- 101 continue
- write (iout,*) i-1," conformations read from DA file ",
- & intinname(:ilen(intinname))
- write (iout,*) jj," conformations read so far"
- if (from_bx) then
- close(intin)
- else
-#if (defined(AIX) && !defined(JUBL))
- call xdrfclose_(ixdrf, iret)
-#else
- call xdrfclose(ixdrf, iret)
-#endif
- endif
-#ifdef MPI
-c#ifdef DEBUG
- write (iout,*) "jj_old",jj_old," jj",jj
-c#endif
- call write_and_send_cconf(icount,jj_old,jj,Next)
- call MPI_Send(0,1,MPI_INTEGER,Next,570,
- & MPI_COMM_WORLD,IERROR)
- jj_old=jj+1
-#else
- call write_and_send_cconf(icount,jj_old,jj,Next)
-#endif
- t_acq = tcpu() - t_acq
-#ifdef MPI
- write (iout,*) "Processor",me,
- & " time for conformation read/send",t_acq
- ELSE
-c A worker gets the confs from the master and sends them to its neighbor
- t_acq = tcpu()
- call receive_and_pass_cconf(icount,jj_old,jj,
- & Previous,Next)
- t_acq = tcpu() - t_acq
- ENDIF
-#endif
- ncon=jj
-c close(icbase)
- close(intin)
-
- write(iout,*)"A total of",ncon," conformations read."
-
-#ifdef MPI
-c Check if everyone has the same number of conformations
- call MPI_Allgather(ncon,1,MPI_INTEGER,
- & ntot_all(0),1,MPI_INTEGER,MPI_Comm_World,IERROR)
- lerr=.false.
- do i=0,nprocs-1
- if (i.ne.me) then
- if (ncon.ne.ntot_all(i)) then
- write (iout,*) "Number of conformations at processor",i,
- & " differs from that at processor",me,
- & ncon,ntot_all(i)
- lerr = .true.
- endif
- endif
- enddo
- if (lerr) then
- write (iout,*)
- write (iout,*) "Number of conformations read by processors"
- write (iout,*)
- do i=0,nprocs-1
- write (iout,'(8i10)') i,ntot_all(i)
- enddo
- write (iout,*) "Calculation terminated."
- call flush(iout)
- return1
- endif
- return
-#endif
- 1111 write(iout,*) "Error opening coordinate file ",
- & intinname(:ilen(intinname))
- call flush(iout)
- return1
- end
-c------------------------------------------------------------------------------
- subroutine add_new_cconf(jjj,jj,jj_old,icount,Next)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
- include "COMMON.CLUSTER"
- include "COMMON.CONTROL"
- include "COMMON.CHAIN"
- include "COMMON.INTERACT"
- include "COMMON.LOCAL"
- include "COMMON.IOUNITS"
- include "COMMON.NAMES"
- include "COMMON.VAR"
- include "COMMON.SBRIDGE"
- include "COMMON.GEO"
- integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
- & nn,nn1,inan,Next,itj,chalen
- double precision etot,energia(0:max_ene)
- jjj=jjj+1
- chalen=int((nct-nnt+2)/symetr)
- call int_from_cart1(.false.)
- do j=nnt+1,nct
- if (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) then
- if (j.gt.2) then
- if (itel(j).ne.0 .and. itel(j-1).ne.0) then
- write (iout,*) "Conformation",jjj,jj+1
- write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j),
- & chalen
- write (iout,*) "The Cartesian geometry is:"
- write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
- write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
- write (iout,*) "The internal geometry is:"
- write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
- write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
- write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
- write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
- write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
- write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
- write (iout,*)
- & "This conformation WILL NOT be added to the database."
- return
- endif
- endif
- endif
- enddo
- do j=nnt,nct
- itj=itype(j)
- if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
- write (iout,*) "Conformation",jjj,jj+1
- write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
- write (iout,*) "The Cartesian geometry is:"
- write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
- write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
- write (iout,*) "The internal geometry is:"
- write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
- write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
- write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
- write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
- write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
- write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
- write (iout,*)
- & "This conformation WILL NOT be added to the database."
- return
- endif
- enddo
- do j=3,nres
- if (theta(j).le.0.0d0) then
- write (iout,*)
- & "Zero theta angle(s) in conformation",jjj,jj+1
- write (iout,*) "The Cartesian geometry is:"
- write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
- write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
- write (iout,*) "The internal geometry is:"
- write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
- write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
- write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
- write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
- write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
- write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
- write (iout,*)
- & "This conformation WILL NOT be added to the database."
- return
- endif
- if (theta(j).gt.179.97*deg2rad) theta(j)=179.97*deg2rad
- enddo
- jj=jj+1
-#ifdef DEBUG
- write (iout,*) "Conformation",jjj,jj
- write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
- write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
- write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
- write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
- write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
- write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
- write (iout,'(8f10.4)') (vbld(k+nres),k=nnt,nct)
- write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
- write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
- write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
- write (iout,'(e15.5,16i5)') entfac(icount+1)
-c & iscore(icount+1,0)
-#endif
- icount=icount+1
- call store_cconf_from_file(jj,icount)
- if (icount.eq.maxstr_proc) then
-#ifdef DEBUG
- write (iout,* ) "jj_old",jj_old," jj",jj
-#endif
- call write_and_send_cconf(icount,jj_old,jj,Next)
- jj_old=jj+1
- icount=0
- endif
- return
- end
-c------------------------------------------------------------------------------
- subroutine store_cconf_from_file(jj,icount)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
- include "COMMON.CLUSTER"
- include "COMMON.CHAIN"
- include "COMMON.SBRIDGE"
- include "COMMON.INTERACT"
- include "COMMON.IOUNITS"
- include "COMMON.VAR"
- integer i,j,jj,icount
-c Store the conformation that has been read in
- do i=1,2*nres
- do j=1,3
- allcart(j,i,icount)=c(j,i)
- enddo
- enddo
- nss_all(icount)=nss
- do i=1,nss
- ihpb_all(i,icount)=ihpb(i)
- jhpb_all(i,icount)=jhpb(i)
- enddo
- return
- end
-c------------------------------------------------------------------------------
- subroutine write_and_send_cconf(icount,jj_old,jj,Next)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
-#ifdef MPI
- include "mpif.h"
- integer IERROR
- include "COMMON.MPI"
-#endif
- include "COMMON.CHAIN"
- include "COMMON.SBRIDGE"
- include "COMMON.INTERACT"
- include "COMMON.IOUNITS"
- include "COMMON.CLUSTER"
- include "COMMON.VAR"
- integer icount,jj_old,jj,Next
-c Write the structures to a scratch file
-#ifdef MPI
-c Master sends the portion of conformations that have been read in to the neighbor
-#ifdef DEBUG
- write (iout,*) "Processor",me," entered WRITE_AND_SEND_CONF"
- call flush(iout)
-#endif
- call MPI_Send(icount,1,MPI_INTEGER,Next,570,MPI_COMM_WORLD,IERROR)
- call MPI_Send(nss_all(1),icount,MPI_INTEGER,
- & Next,571,MPI_COMM_WORLD,IERROR)
- call MPI_Send(ihpb_all(1,1),icount,MPI_INTEGER,
- & Next,572,MPI_COMM_WORLD,IERROR)
- call MPI_Send(jhpb_all(1,1),icount,MPI_INTEGER,
- & Next,573,MPI_COMM_WORLD,IERROR)
- call MPI_Send(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Next,577,MPI_COMM_WORLD,IERROR)
- call MPI_Send(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Next,579,MPI_COMM_WORLD,IERROR)
- call MPI_Send(allcart(1,1,1),3*icount*maxres2,
- & MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
-#endif
- call dawrite_ccoords(jj_old,jj,icbase)
- return
- end
-c------------------------------------------------------------------------------
-#ifdef MPI
- subroutine receive_and_pass_cconf(icount,jj_old,jj,Previous,
- & Next)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
- include "mpif.h"
- integer IERROR,STATUS(MPI_STATUS_SIZE)
- include "COMMON.MPI"
- include "COMMON.CHAIN"
- include "COMMON.SBRIDGE"
- include "COMMON.INTERACT"
- include "COMMON.IOUNITS"
- include "COMMON.VAR"
- include "COMMON.GEO"
- include "COMMON.CLUSTER"
- integer i,j,k,icount,jj_old,jj,Previous,Next
- icount=1
-#ifdef DEBUG
- write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
- call flush(iout)
-#endif
- do while (icount.gt.0)
- call MPI_Recv(icount,1,MPI_INTEGER,Previous,570,MPI_COMM_WORLD,
- & STATUS,IERROR)
- call MPI_Send(icount,1,MPI_INTEGER,Next,570,MPI_COMM_WORLD,
- & IERROR)
-#ifdef DEBUG
- write (iout,*) "Processor",me," icount",icount
-#endif
- if (icount.eq.0) return
- call MPI_Recv(nss_all(1),icount,MPI_INTEGER,
- & Previous,571,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(nss_all(1),icount,MPI_INTEGER,
- & Next,571,MPI_COMM_WORLD,IERROR)
- call MPI_Recv(ihpb_all(1,1),icount,MPI_INTEGER,
- & Previous,572,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(ihpb_all(1,1),icount,MPI_INTEGER,
- & Next,572,MPI_COMM_WORLD,IERROR)
- call MPI_Recv(jhpb_all(1,1),icount,MPI_INTEGER,
- & Previous,573,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(jhpb_all(1,1),icount,MPI_INTEGER,
- & Next,573,MPI_COMM_WORLD,IERROR)
- call MPI_Recv(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Previous,577,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Next,577,MPI_COMM_WORLD,IERROR)
- call MPI_Recv(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Previous,579,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
- & Next,579,MPI_COMM_WORLD,IERROR)
- call MPI_Recv(allcart(1,1,1),3*icount*maxres2,
- & MPI_REAL,Previous,580,MPI_COMM_WORLD,STATUS,IERROR)
- call MPI_Send(allcart(1,1,1),3*icount*maxres2,
- & MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
- jj=jj_old+icount-1
- call dawrite_ccoords(jj_old,jj,icbase)
- jj_old=jj+1
-#ifdef DEBUG
- write (iout,*) "Processor",me," received",icount," conformations"
- do i=1,icount
- write (iout,'(8f10.4)') (allcart(l,k,i),l=1,3,k=1,nres)
- write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3,k=nnt,nct)
- write (iout,'(e15.5,16i5)') entfac(i)
- enddo
-#endif
- enddo
- return
- end
-#endif
-c------------------------------------------------------------------------------
- subroutine daread_ccoords(istart_conf,iend_conf)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
-#ifdef MPI
- include "mpif.h"
- include "COMMON.MPI"
-#endif
- include "COMMON.CHAIN"
- include "COMMON.CLUSTER"
- include "COMMON.IOUNITS"
- include "COMMON.INTERACT"
- include "COMMON.VAR"
- include "COMMON.SBRIDGE"
- include "COMMON.GEO"
- integer istart_conf,iend_conf
- integer i,j,ij,ii,iii
- integer len
- character*16 form,acc
- character*32 nam
-c
-c Read conformations off a DA scratchfile.
-c
-#ifdef DEBUG
- write (iout,*) "DAREAD_COORDS"
- write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
- inquire(unit=icbase,name=nam,recl=len,form=form,access=acc)
- write (iout,*) "len=",len," form=",form," acc=",acc
- write (iout,*) "nam=",nam
- call flush(iout)
-#endif
- do ii=istart_conf,iend_conf
- ij = ii - istart_conf + 1
- iii=list_conf(ii)
-#ifdef DEBUG
- write (iout,*) "Reading binary file, record",iii," ii",ii
- call flush(iout)
-#endif
- read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
- & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
- & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
- & entfac(ii),rmstb(ii)
-#ifdef DEBUG
- write (iout,*) ii,iii,ij,entfac(ii)
- write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
- write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),
- & i=nnt+nres,nct+nres)
- write (iout,'(2e15.5)') entfac(ij)
- write (iout,'(16i5)') nss_all(ij),(ihpb_all(i,ij),
- & jhpb_all(i,ij),i=1,nss)
- call flush(iout)
-#endif
- enddo
- return
- end
-c------------------------------------------------------------------------------
- subroutine dawrite_ccoords(istart_conf,iend_conf,unit_out)
- implicit none
- include "DIMENSIONS"
- include "sizesclu.dat"
-#ifdef MPI
- include "mpif.h"
- include "COMMON.MPI"
-#endif
- include "COMMON.CHAIN"
- include "COMMON.INTERACT"
- include "COMMON.IOUNITS"
- include "COMMON.VAR"
- include "COMMON.SBRIDGE"
- include "COMMON.GEO"
- include "COMMON.CLUSTER"
- integer istart_conf,iend_conf
- integer i,j,ii,ij,iii,unit_out
- integer len
- character*16 form,acc
- character*32 nam
-c
-c Write conformations to a DA scratchfile.
-c
-#ifdef DEBUG
- write (iout,*) "DAWRITE_COORDS"
- write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
- write (iout,*) "lenrec",lenrec
- inquire(unit=unit_out,name=nam,recl=len,form=form,access=acc)
- write (iout,*) "len=",len," form=",form," acc=",acc
- write (iout,*) "nam=",nam
- call flush(iout)
-#endif
- do ii=istart_conf,iend_conf
- iii=list_conf(ii)
- ij = ii - istart_conf + 1
-#ifdef DEBUG
- write (iout,*) "Writing binary file, record",iii," ii",ii
- call flush(iout)
-#endif
- write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
- & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
- & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
- & entfac(ii),rmstb(ii)
-#ifdef DEBUG
- write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
- write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
- & nct+nres)
- write (iout,'(2e15.5)') entfac(ij)
- write (iout,'(16i5)') nss_all(ij),(ihpb(i,ij),jhpb(i,ij),i=1,
- & nss_all(ij))
- call flush(iout)
-#endif
- enddo
- return
- end
projects / unres.git / blobdiff