--- /dev/null
+ subroutine openunits
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ character*16 form,nodename
+ integer nodelen
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MD'
+ include 'COMMON.CONTROL'
+ integer lenpre,lenpot,ilen,lentmp
+ external ilen
+ character*3 out1file_text,ucase
+ character*3 ll
+ external ucase
+c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
+ call getenv_loc("PREFIX",prefix)
+ pref_orig = prefix
+ call getenv_loc("POT",pot)
+ call getenv_loc("DIRTMP",tmpdir)
+ call getenv_loc("CURDIR",curdir)
+ call getenv_loc("OUT1FILE",out1file_text)
+c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
+ out1file_text=ucase(out1file_text)
+ if (out1file_text(1:1).eq."Y") then
+ out1file=.true.
+ else
+ out1file=fg_rank.gt.0
+ endif
+ lenpre=ilen(prefix)
+ lenpot=ilen(pot)
+ lentmp=ilen(tmpdir)
+ if (lentmp.gt.0) then
+ write (*,'(80(1h!))')
+ write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!"
+ write (*,'(80(1h!))')
+ write (*,*)"All output files will be on node /tmp directory."
+#ifdef MPI
+ call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
+ if (me.eq.king) then
+ write (*,*) "The master node is ",nodename
+ else if (fg_rank.eq.0) then
+ write (*,*) "I am the CG slave node ",nodename
+ else
+ write (*,*) "I am the FG slave node ",nodename
+ endif
+#endif
+ PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
+ lenpre = lentmp+lenpre+1
+ endif
+ entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
+C Get the names and open the input files
+#if defined(WINIFL) || defined(WINPGI)
+ open(1,file=pref_orig(:ilen(pref_orig))//
+ & '.inp',status='old',readonly,shared)
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',readonly,shared)
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',readonly,shared)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',readonly,shared)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',readonly,shared)
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',readonly,shared)
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',readonly,shared)
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',readonly,shared)
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
+ & action='read')
+c print *,"Processor",myrank," opened file 1"
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+c print *,"Processor",myrank," opened file 9"
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',action='read')
+c print *,"Processor",myrank," opened file IBOND"
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITHEP"
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',action='read')
+c print *,"Processor",myrank," opened file IROTAM"
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITORP"
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITORDP"
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old',action='read')
+c print *,"Processor",myrank," opened file ISCCOR"
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',action='read')
+c print *,"Processor",myrank," opened file IFOURIER"
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',action='read')
+c print *,"Processor",myrank," opened file IELEP"
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',action='read')
+c print *,"Processor",myrank," opened file ISIDEP"
+c print *,"Processor",myrank," opened parameter files"
+#elif (defined G77)
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old')
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old')
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old')
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old')
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old')
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old')
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old')
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old')
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old')
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old')
+#else
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
+ &action='read')
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',action='read')
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',action='read')
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ print *,"thetname_pdb ",thetname_pdb
+ open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+ print *,ithep_pdb," opened"
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',action='read')
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',action='read')
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',action='read')
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old',action='read')
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',action='read')
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',action='read')
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',action='read')
+#endif
+#ifndef OLDSCP
+C
+C 8/9/01 In the newest version SCp interaction constants are read from a file
+C Use -DOLDSCP to use hard-coded constants instead.
+C
+ call getenv_loc('SCPPAR',scpname)
+#if defined(WINIFL) || defined(WINPGI)
+ open (iscpp,file=scpname,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open (iscpp,file=scpname,status='old',action='read')
+#elif (defined G77)
+ open (iscpp,file=scpname,status='old')
+#else
+ open (iscpp,file=scpname,status='old',action='read')
+#endif
+#endif
+ call getenv_loc('PATTERN',patname)
+#if defined(WINIFL) || defined(WINPGI)
+ open (icbase,file=patname,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open (icbase,file=patname,status='old',action='read')
+#elif (defined G77)
+ open (icbase,file=patname,status='old')
+#else
+ open (icbase,file=patname,status='old',action='read')
+#endif
+#ifdef MPI
+C Open output file only for CG processes
+c print *,"Processor",myrank," fg_rank",fg_rank
+ if (fg_rank.eq.0) then
+
+ if (nodes.eq.1) then
+ npos=3
+ else
+ npos = dlog10(dfloat(nodes-1))+1
+ endif
+ if (npos.lt.3) npos=3
+ write (liczba,'(i1)') npos
+ form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
+ & //')'
+ write (liczba,form) me
+ outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))
+ intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
+ & //'.int'
+ pdbname(1)=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))
+ & //'.pdb'
+ mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))//'.mol2'
+ statname=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))//'.stat'
+ if (lentmp.gt.0)
+ & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
+ & //liczba(:ilen(liczba))//'.stat')
+ rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
+ & //'.rst'
+ if(usampl) then
+ qname=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))//'.const'
+ endif
+
+ endif
+#else
+ outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
+ intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
+ pdbname(1)=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
+ mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
+ statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
+ if (lentmp.gt.0)
+ & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
+ & //'.stat')
+ rest2name=prefix(:ilen(prefix))//'.rst'
+#endif
+#if defined(AIX) || defined(PGI)
+ if (me.eq.king .or. .not. out1file)
+ & open(iout,file=outname,status='unknown')
+c#define DEBUG
+#ifdef DEBUG
+ if (fg_rank.gt.0) then
+ write (liczba,'(i3.3)') myrank/nfgtasks
+ write (ll,'(bz,i3.3)') fg_rank
+ open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
+ & status='unknown')
+ endif
+#endif
+c#undef DEBUG
+ if(me.eq.king) then
+ open(igeom,file=intname,status='unknown',position='append')
+ open(ipdb,file=pdbname(1),status='unknown')
+ open(imol2,file=mol2name,status='unknown')
+ open(istat,file=statname,status='unknown',position='append')
+ else
+c1out open(iout,file=outname,status='unknown')
+ endif
+#else
+ if (me.eq.king .or. .not.out1file)
+ & open(iout,file=outname,status='unknown')
+c#define DEBUG
+#ifdef DEBUG
+ if (fg_rank.gt.0) then
+ print "Processor",fg_rank," opening output file"
+ write (liczba,'(i3.3)') myrank/nfgtasks
+ write (ll,'(bz,i3.3)') fg_rank
+ open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
+ & status='unknown')
+ endif
+#endif
+c#undef DEBUG
+ if(me.eq.king) then
+ open(igeom,file=intname,status='unknown',access='append')
+ open(ipdb,file=pdbname(1),status='unknown')
+ open(imol2,file=mol2name,status='unknown')
+ open(istat,file=statname,status='unknown',access='append')
+ else
+c1out open(iout,file=outname,status='unknown')
+ endif
+#endif
+csa csa_rbank=prefix(:lenpre)//'.CSA.rbank'
+csa csa_seed=prefix(:lenpre)//'.CSA.seed'
+csa csa_history=prefix(:lenpre)//'.CSA.history'
+csa csa_bank=prefix(:lenpre)//'.CSA.bank'
+csa csa_bank1=prefix(:lenpre)//'.CSA.bank1'
+csa csa_alpha=prefix(:lenpre)//'.CSA.alpha'
+csa csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
+csac!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt'
+csa csa_int=prefix(:lenpre)//'.int'
+csa csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
+csa csa_native_int=prefix(:lenpre)//'.CSA.native.int'
+csa csa_in=prefix(:lenpre)//'.CSA.in'
+c print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
+C Write file names
+ if (me.eq.king)then
+ write (iout,'(80(1h-))')
+ write (iout,'(30x,a)') "FILE ASSIGNMENT"
+ write (iout,'(80(1h-))')
+ write (iout,*) "Input file : ",
+ & pref_orig(:ilen(pref_orig))//'.inp'
+ write (iout,*) "Output file : ",
+ & outname(:ilen(outname))
+ write (iout,*)
+ write (iout,*) "Sidechain potential file : ",
+ & sidename(:ilen(sidename))
+#ifndef OLDSCP
+ write (iout,*) "SCp potential file : ",
+ & scpname(:ilen(scpname))
+#endif
+ write (iout,*) "Electrostatic potential file : ",
+ & elename(:ilen(elename))
+ write (iout,*) "Cumulant coefficient file : ",
+ & fouriername(:ilen(fouriername))
+ write (iout,*) "Torsional parameter file : ",
+ & torname(:ilen(torname))
+ write (iout,*) "Double torsional parameter file : ",
+ & tordname(:ilen(tordname))
+ write (iout,*) "SCCOR parameter file : ",
+ & sccorname(:ilen(sccorname))
+ write (iout,*) "Bond & inertia constant file : ",
+ & bondname(:ilen(bondname))
+ write (iout,*) "Bending parameter file : ",
+ & thetname(:ilen(thetname))
+ write (iout,*) "Rotamer parameter file : ",
+ & rotname(:ilen(rotname))
+ write (iout,*) "Threading database : ",
+ & patname(:ilen(patname))
+ if (lentmp.ne.0)
+ &write (iout,*)" DIRTMP : ",
+ & tmpdir(:lentmp)
+ write (iout,'(80(1h-))')
+ endif
+ return
+ end
+
projects / unres.git / blobdiff