--- /dev/null
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c include 'mpif.h'
+ include 'COMMON.MD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.INTERACT'
+ integer*2 i_index
+ & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ character*128 restin,restout
+ integer idir,n
+ irest2=33
+ ixdrf=34
+ n=iargc()
+ print *,"n",n
+ if (n.lt.5) then
+ print'(2a)',"Usage: restbin 0/1 NTRAJ NRES INRESTFILE",
+ & " OUTRESTFILE [REMD_M] [USAMPL]"
+ print'(a)',"0 - conversion from bin to ascii / from ascii to bin"
+ print'(a)',"NTRAJ: number of trajectories"
+ print'(a)',"NRES: number of residues"
+ print'(a)',"INRESTFILE: input UNRES/MREMD restart file"
+ print'(a)',"OUTRESTFILE: output UNRES/MREMD restart file"
+ print'(a)',"USAMPL [T/F] flag for umbrella-sampling"
+ stop
+ endif
+ call getarg(1,liczba)
+ read (liczba,*) idir
+ if (idir. ne. 0 .and. idir.ne.1) stop "idir must be 0 or 1"
+ call getarg(2,liczba)
+ read (liczba,*) nodes
+ call getarg(3,liczba)
+ read (liczba,*) nres
+ call getarg (4,restin)
+ call getarg (5,restout)
+ print *,"idir",idir," nodes",nodes," nres",nres
+ print *,"restin ",restin
+ print *,"restout ",restout
+ if (n.eq.6) then
+ call getarg(6,liczba)
+ read(liczba,*) remd_m(1)
+ do i=2,nodes
+ remd_m(i)=remd_m(1)
+ enddo
+ else
+ do i=2,nodes
+ remd_m(i)=1
+ enddo
+ endif
+ if (n.eq.7) then
+ call getarg(7,liczba)
+ read(liczba,'(L1)') usampl
+ endif
+ print *,"usampl",usampl
+ print *,"remd_m",(remd_m(i),i=1,nodes)
+ if (idir.eq.0) then
+ mremd_rst_name=restin
+ call read1restart(i_index)
+ mremd_rst_name=restout
+ call write1rst_asc(i_index)
+ else
+ mremd_rst_name=restin
+ call read1restart_asc(i_index)
+ mremd_rst_name=restout
+ call write1rst(i_index)
+ endif
+ end
+c------------------------------------------------------------------------------
+ subroutine read1restart(i_index)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c include 'mpif.h'
+ include 'COMMON.MD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.INTERACT'
+ real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ & d_restart2(3,2*maxres*maxprocs),t5_restart1(5)
+ integer*2 i_index
+ & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ common /przechowalnia/ d_restart1,d_restart2
+ write (*,*) "Processor",me," called read1restart"
+
+#ifdef AIX
+ call xdrfopen_(ixdrf,mremd_rst_name, "r", iret)
+ print *,"restart file ",mremd_rst_name
+ print *,"iret",iret
+
+ do i=0,nodes-1
+ call xdrfint_(ixdrf, i2rep(i), iret)
+ enddo
+ print *,"iret",iret
+ do i=1,remd_m(1)
+ call xdrfint_(ixdrf, ifirst(i), iret)
+ enddo
+ do il=1,nodes
+ call xdrfint_(ixdrf, nupa(0,il), iret)
+ print *,"nupa(0,",il,")=",nupa(0,il)
+ do i=1,nupa(0,il)
+ call xdrfint_(ixdrf, nupa(i,il), iret)
+ enddo
+ print *,"nupa",(nupa(i,il),i=1,nupa(0,il))
+
+ call xdrfint_(ixdrf, ndowna(0,il), iret)
+ print *,"ndowna(0",il,")=",ndowna(0,il)
+ do i=1,ndowna(0,il)
+ call xdrfint_(ixdrf, ndowna(i,il), iret)
+ enddo
+ print *,"ndowna",(ndowna(i,il),i=1,ndowna(0,il))
+ enddo
+ do il=1,nodes
+ do j=1,4
+ call xdrffloat_(ixdrf, t_restart1(j,il), iret)
+ enddo
+ print *,"il",il,"t_restart",(t_restart1(j,il),j=1,4)
+ enddo
+#else
+ call xdrfopen(ixdrf,mremd_rst_name, "r", iret)
+
+ do i=0,nodes-1
+ call xdrfint(ixdrf, i2rep(i), iret)
+ enddo
+ do i=1,remd_m(1)
+ call xdrfint(ixdrf, ifirst(i), iret)
+ enddo
+ do il=1,nodes
+ call xdrfint(ixdrf, nupa(0,il), iret)
+ do i=1,nupa(0,il)
+ call xdrfint(ixdrf, nupa(i,il), iret)
+ enddo
+
+ call xdrfint(ixdrf, ndowna(0,il), iret)
+ do i=1,ndowna(0,il)
+ call xdrfint(ixdrf, ndowna(i,il), iret)
+ enddo
+ enddo
+ do il=1,nodes
+ do j=1,4
+ call xdrffloat(ixdrf, t_restart1(j,il), iret)
+ enddo
+ enddo
+#endif
+ totT=t5_restart1(1)
+ EK=t5_restart1(2)
+ potE=t5_restart1(3)
+ t_bath=t5_restart1(4)
+
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+#ifdef AIX
+ call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+#else
+ call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+#endif
+ enddo
+ enddo
+ enddo
+
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+#ifdef AIX
+ call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret)
+#else
+ call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret)
+#endif
+ enddo
+ enddo
+ enddo
+
+ if (usampl) then
+#ifdef AIX
+ call xdrfint_(ixdrf, nset, iret)
+ do i=1,nset
+ call xdrfint_(ixdrf,mset(i), iret)
+ enddo
+ do i=0,nodes-1
+ call xdrfint_(ixdrf,i2set(i), iret)
+ enddo
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ do j=1,remd_m(i)
+ call xdrfint_(ixdrf,itmp, iret)
+ i_index(i,j,il,il1)=itmp
+ enddo
+ enddo
+ enddo
+ enddo
+#else
+ call xdrfint(ixdrf, nset, iret)
+ do i=1,nset
+ call xdrfint(ixdrf,mset(i), iret)
+ enddo
+ do i=0,nodes-1
+ call xdrfint(ixdrf,i2set(i), iret)
+ enddo
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ do j=1,remd_m(i)
+ call xdrfint(ixdrf,itmp, iret)
+ i_index(i,j,il,il1)=itmp
+ enddo
+ enddo
+ enddo
+ enddo
+#endif
+c call mpi_scatter(i2set,1,mpi_integer,
+c & iset,1,mpi_integer,king,
+c & CG_COMM,ierr)
+c
+ endif
+#ifdef AIX
+ call xdrfclose_(ixdrf, iret)
+#else
+ call xdrfclose(ixdrf, iret)
+#endif
+ return
+ end
+c------------------------------------------------------------------------------------
+ subroutine write1rst(i_index)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c include 'mpif.h'
+ include 'COMMON.MD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.INTERACT'
+
+ real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ & d_restart2(3,2*maxres*maxprocs)
+ real t5_restart1(5)
+ integer iret,itmp
+ integer*2 i_index
+ & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ common /przechowalnia/ d_restart1,d_restart2
+
+#ifdef AIX
+ call xdrfopen_(ixdrf,mremd_rst_name, "w", iret)
+ do i=0,nodes-1
+ call xdrfint_(ixdrf, i2rep(i), iret)
+ enddo
+ do i=1,remd_m(1)
+ call xdrfint_(ixdrf, ifirst(i), iret)
+ enddo
+ do il=1,nodes
+ do i=0,nupa(0,il)
+ call xdrfint_(ixdrf, nupa(i,il), iret)
+ enddo
+
+ do i=0,ndowna(0,il)
+ call xdrfint_(ixdrf, ndowna(i,il), iret)
+ enddo
+ enddo
+
+ do il=1,nodes
+ do j=1,4
+ call xdrffloat_(ixdrf, t_restart1(j,il), iret)
+ enddo
+ enddo
+
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+ call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ enddo
+ enddo
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+ call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret)
+ enddo
+ enddo
+ enddo
+
+ if(usampl) then
+ call xdrfint_(ixdrf, nset, iret)
+ do i=1,nset
+ call xdrfint_(ixdrf,mset(i), iret)
+ enddo
+ do i=0,nodes-1
+ call xdrfint_(ixdrf,i2set(i), iret)
+ enddo
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ do j=1,remd_m(i)
+ itmp=i_index(i,j,il,il1)
+ call xdrfint_(ixdrf,itmp, iret)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ endif
+ call xdrfclose_(ixdrf, iret)
+#else
+ call xdrfopen(ixdrf,mremd_rst_name, "w", iret)
+ do i=0,nodes-1
+ call xdrfint(ixdrf, i2rep(i), iret)
+ enddo
+ do i=1,remd_m(1)
+ call xdrfint(ixdrf, ifirst(i), iret)
+ enddo
+ do il=1,nodes
+ do i=0,nupa(0,il)
+ call xdrfint(ixdrf, nupa(i,il), iret)
+ enddo
+
+ do i=0,ndowna(0,il)
+ call xdrfint(ixdrf, ndowna(i,il), iret)
+ enddo
+ enddo
+
+ do il=1,nodes
+ do j=1,4
+ call xdrffloat(ixdrf, t_restart1(j,il), iret)
+ enddo
+ enddo
+
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+ call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ enddo
+ enddo
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ do j=1,3
+ call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret)
+ enddo
+ enddo
+ enddo
+
+
+ if(usampl) then
+ call xdrfint(ixdrf, nset, iret)
+ do i=1,nset
+ call xdrfint(ixdrf,mset(i), iret)
+ enddo
+ do i=0,nodes-1
+ call xdrfint(ixdrf,i2set(i), iret)
+ enddo
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ do j=1,remd_m(i)
+ itmp=i_index(i,j,il,il1)
+ call xdrfint(ixdrf,itmp, iret)
+ enddo
+ enddo
+ enddo
+ enddo
+
+ endif
+ call xdrfclose(ixdrf, iret)
+#endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine read1restart_asc(i_index)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.INTERACT'
+
+ real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ & d_restart2(3,2*maxres*maxprocs)
+ real t5_restart1(5)
+ integer iret,itmp
+ integer*2 i_index
+ & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ common /przechowalnia/ d_restart1,d_restart2
+
+ open(irest2,file=mremd_rst_name,status="old")
+ read (irest2,*) (i2rep(i),i=0,nodes-1)
+ read (irest2,*) (ifirst(i),i=1,remd_m(1))
+ do il=1,nodes
+ read (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il))
+ read (irest2,*) ndowna(0,il),(ndowna(i,il),i=1,ndowna(0,il))
+ enddo
+ do il=1,nodes
+ read (irest2,*) (t_restart1(j,il),j=1,4)
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ read (irest2,*) (d_restart1(j,i+2*nres*il),j=1,3)
+ enddo
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ read (irest2,*) (d_restart2(j,i+2*nres*il),j=1,3)
+ enddo
+ enddo
+
+ if (usampl) then
+ read (irest2,*) nset
+ read (irest2,*) (mset(i),i=1,nset)
+ read (irest2,*) (i2set(i),i=1,nodes-1)
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ read (irest2,*) (i_index(i,j,il,il1),j=1,remd_m(i))
+ enddo
+ enddo
+ enddo
+ endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine write1rst_asc(i_index)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.INTERACT'
+
+ real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ & d_restart2(3,2*maxres*maxprocs)
+ real t5_restart1(5)
+ integer iret,itmp
+ integer*2 i_index
+ & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
+ common /przechowalnia/ d_restart1,d_restart2
+
+ open(irest2,file=mremd_rst_name,status="unknown")
+ write (irest2,*) (i2rep(i),i=0,nodes-1)
+ write (irest2,*) (ifirst(i),i=1,remd_m(1))
+ do il=1,nodes
+ write (irest2,*) nupa(0,il),(nupa(i,il),i=1,nupa(0,il))
+ write (irest2,*) ndowna(0,il),(ndowna(i,il),i=1,ndowna(0,il))
+ enddo
+ do il=1,nodes
+ write (irest2,*) (t_restart1(j,il),j=1,4)
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ write (irest2,*) (d_restart1(j,i+2*nres*il),j=1,3)
+ enddo
+ enddo
+ do il=0,nodes-1
+ do i=1,2*nres
+ write (irest2,*) (d_restart2(j,i+2*nres*il),j=1,3)
+ enddo
+ enddo
+
+ if (usampl) then
+ write (irest2,*) nset
+ write (irest2,*) (mset(i),i=1,nset)
+ write (irest2,*) (i2set(i),i=1,nodes-1)
+ do il=1,nset
+ do il1=1,mset(il)
+ do i=1,nrep
+ write (irest2,*) (i_index(i,j,il,il1),j=1,remd_m(i))
+ enddo
+ enddo
+ enddo
+ endif
+ return
+ end
projects / unres.git / blobdiff