X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-NEWSC-NEWCORR%2Fopenunits.F;fp=source%2Fwham%2Fsrc-NEWSC-NEWCORR%2Fopenunits.F;h=b9f54b7b717097a9f72ae47a1739bd71a6f5d99e;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/wham/src-NEWSC-NEWCORR/openunits.F b/source/wham/src-NEWSC-NEWCORR/openunits.F
new file mode 100644
index 0000000..b9f54b7
--- /dev/null
+++ b/source/wham/src-NEWSC-NEWCORR/openunits.F
@@ -0,0 +1,105 @@
+      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*3 liczba
+#endif
+      include 'COMMON.IOUNITS'
+      integer lenpre,lenpot,ilen
+      external ilen
+
+#ifdef MPI
+      MyRank=Me
+#endif
+      call mygetenv('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 Get parameter filenames and open the parameter files.
+      call mygetenv('BONDPAR',bondname)
+      open (ibond,file=bondname,status='old')
+      call mygetenv('THETPAR',thetname)
+      open (ithep,file=thetname,status='old')
+      call mygetenv('ROTPAR',rotname)
+      open (irotam,file=rotname,status='old')
+      call mygetenv('TORPAR',torname)
+      open (itorp,file=torname,status='old')
+      call mygetenv('TORDPAR',tordname)
+      open (itordp,file=tordname,status='old')
+      call mygetenv('FOURIER',fouriername)
+      open (ifourier,file=fouriername,status='old')
+      call mygetenv('SCCORPAR',sccorname)
+      open (isccor,file=sccorname,status='old')
+      call mygetenv('ELEPAR',elename)
+      open (ielep,file=elename,status='old')
+      call mygetenv('SIDEPAR',sidename)
+      open (isidep,file=sidename,status='old')
+      call mygetenv('SIDEP',sidepname)
+      open (isidep1,file=sidepname,status="old")
+#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)
+      open (iscpp,file=scpname,status='old')
+#endif
+#ifdef MPL
+      if (MyID.eq.BossID) then
+      MyRank = MyID/fgProcs
+#endif
+#ifdef MPI
+      print *,'OpenUnits: processor',MyRank
+      call numstr(MyRank,liczba)
+      outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//liczba
+#else
+      outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
+#endif
+      open(iout,file=outname,status='unknown')
+      write (iout,'(80(1h-))')
+      write (iout,'(30x,a)') "FILE ASSIGNMENT"
+      write (iout,'(80(1h-))')
+      write (iout,*) "Input file                      : ",
+     &  prefix(:ilen(prefix))//'.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,*) "Backbone-rotamer 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,'(80(1h-))')
+      write (iout,*)
+      return
+      end
+