subroutine openunits #ifdef WIN use dfport #endif implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' #ifdef MPI include 'mpif.h' include 'COMMON.MPI' integer MyRank character*4 liczba #endif include 'COMMON.IOUNITS' integer lenpre,lenpot,ilen external ilen #ifdef MPI MyRank=Me #endif call mygetenv('PREFIX',prefix) c print *,me," prefix",prefix call mygetenv('SCRATCHDIR',scratchdir) call mygetenv('POT',pot) lenpre=ilen(prefix) lenpot=ilen(pot) call mygetenv('POT',pot) entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr' C Get the names and open the input files open (1,file=prefix(:ilen(prefix))//'.inp',status='old') c print *,me," input ",prefix(:ilen(prefix))//'.inp' C Get parameter filenames and open the parameter files. call mygetenv('BONDPAR',bondname) c open (ibond,file=bondname,status='old') call mygetenv('THETPAR',thetname) c open (ithep,file=thetname,status='old') call mygetenv('ROTPAR',rotname) c open (irotam,file=rotname,status='old') call mygetenv('TORPAR',torname) c open (itorp,file=torname,status='old') call mygetenv('TORDPAR',tordname) c open (itordp,file=tordname,status='old') call mygetenv('FOURIER',fouriername) c open (ifourier,file=fouriername,status='old') call mygetenv('ELEPAR',elename) c open (ielep,file=elename,status='old') call mygetenv('SCCORPAR',sccorname) c open (isccor,file=sccorname,status='old') call mygetenv('SIDEPAR',sidename) c open (isidep,file=sidename,status='old') call mygetenv('SIDEP',sidepname) open (isidep1,file=sidepname,status="old") call mygetenv('LIPTRANPAR',liptranname) open (iliptranpar,file=liptranname,status='old',action='read') #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 mygetenv('SCPPAR',scpname) c open (iscpp,file=scpname,status='old') #endif #ifdef MPL if (MyID.eq.BossID) then MyRank = MyID/fgProcs #endif #ifdef MPI c print *,'OpenUnits: processor',MyID,' MyRank=',MyRank call numstr(MyRank,liczba) outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//liczba intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.int' pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.pdb' mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.mol2' statname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba//'.stat' #else outname=prefix(:lenpre)//'.out_'//pot(:lenpot) intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int' pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb' mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2' statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat' #endif #if defined(AIX) || defined(PGI) c open(iout,file=outname,status='unknown') c if(me.eq.Master) then c open(igeom,file=intname,status='unknown',position='append') c open(ipdb,file=pdbname,status='unknown') c open(imol2,file=mol2name,status='unknown') c open(istat,file=statname,status='unknown',position='append') c endif #else c open(iout,file=outname,status='unknown') c if(me.eq.Master) then c open(igeom,file=intname,status='unknown',access='append') c open(ipdb,file=pdbname,status='unknown') c open(imol2,file=mol2name,status='unknown') c open(istat,file=statname,status='unknown',access='append') c endif #endif #ifdef MPL endif ! (MyID.eq.BossID) #endif csa_rbank=prefix(:lenpre)//'.CSA.rbank' csa_seed=prefix(:lenpre)//'.CSA.seed' csa_history=prefix(:lenpre)//'.CSA.history' csa_bank=prefix(:lenpre)//'.CSA.bank' csa_bank1=prefix(:lenpre)//'.CSA.bank1' csa_alpha=prefix(:lenpre)//'.CSA.alpha' csa_alpha1=prefix(:lenpre)//'.CSA.alpha1' csa_bankt=prefix(:lenpre)//'.CSA.bankt' csa_int=prefix(:lenpre)//'.int' csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized' csa_native_int=prefix(:lenpre)//'.CSA.native.int' csa_in=prefix(:lenpre)//'.CSA.in' c write (iout,'(80(1h-))') c write (iout,'(30x,a)') "FILE ASSIGNMENT" c write (iout,'(80(1h-))') c write (iout,*) "Input file : ", c & prefix(:ilen(prefix))//'.inp' c write (iout,*) "Output file : ", c & outname(:ilen(outname)) c write (iout,*) c write (iout,*) "Sidechain potential file : ", c & sidename(:ilen(sidename)) c#ifndef OLDSCP c write (iout,*) "SCp potential file : ", c & scpname(:ilen(scpname)) c#endif c write (iout,*) "Electrostatic potential file : ", c & elename(:ilen(elename)) c write (iout,*) "Cumulant coefficient file : ", c & fouriername(:ilen(fouriername)) c write (iout,*) "Torsional parameter file : ", c & torname(:ilen(torname)) c write (iout,*) "Double torsional parameter file : ", c & tordname(:ilen(tordname)) c write (iout,*) "Backbone-rotamer parameter file : ", c & sccorname(:ilen(sccorname)) c write (iout,*) "Bond & inertia constant file : ", c & bondname(:ilen(bondname)) c write (iout,*) "Bending parameter file : ", c & thetname(:ilen(thetname)) c write (iout,*) "Rotamer parameter file : ", c & rotname(:ilen(rotname)) c write (iout,'(80(1h-))') c write (iout,*) return end