Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC...

[unres.git] / source / wham / src-NEWSC / cxread.F

diff --git a/source/wham/src-NEWSC/cxread.F b/source/wham/src-NEWSC/cxread.F
index 65372e3..2cafc6b 100644 (file)
--- a/source/wham/src-NEWSC/cxread.F
+++ b/source/wham/src-NEWSC/cxread.F
@@ -3,6 +3,13 @@
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
       include 'DIMENSIONS.FREE'
+<<<<<<< HEAD
+=======
+#ifdef MPI
+      include "mpif.h"
+      include "COMMON.MPI"
+#endif
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
       integer MaxTraj
       parameter (MaxTraj=2050)
       include 'COMMON.CHAIN'
@@ -30,6 +37,12 @@
       double precision ts(MaxSlice),te(MaxSlice),time_slice
       integer slice
       logical conf_check
+<<<<<<< HEAD
+=======
+      character*4 lt_bath
+      character*256 pdbfilename
+      character*50 tytul
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
       call set_slices(is,ie,ts,te,iR,ib,iparm)
 
       do i=1,nQ
@@ -261,6 +274,31 @@ c     &          bprotfile_temp(:ilen(bprotfile_temp))
      &        rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
      &        iR,iib,iparm
           endif
+<<<<<<< HEAD
+=======
+#ifdef PDBOUT
+#ifdef MPI
+          if (me.eq.Master) then
+#endif
+          write (iout,*) "PDBOUT"
+          write (iout,*) "temperature",1.0d0/(rt_bath*1.987D-3) 
+          call flush(iout)
+          write (lt_bath,'(f4.0)') 1.0d0/(rt_bath*1.987D-3)
+          write (iout,*) "lt_bath ",lt_bath
+          pdbfilename=prefix(:ilen(prefix))//"_"//lt_bath//"pdb"
+          write (iout,*) "pdb ",pdbfilename
+          call flush(iout)
+          open(ipdb,file=pdbfilename,position="append")
+c          write (tytul,'("Conformation",i10," T=",f5.1)') 
+c     &      kk(islice),rt_bath 
+          call pdbout(kk(islice),1.0d0/(rt_bath*1.987D-3),
+     &      efree+0.0d0,rpotE+0.0d0,efree+0.0d0,rmsdev+0.0d0)
+          close(ipdb)
+#ifdef MPI
+          endif
+#endif
+#endif
+>>>>>>> e183793... Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
 #ifdef DEBUG
           call int_from_cart1(.false.)
           write (iout,*) "Writing conformation, record",ll(islice)