Merge branch 'devel' of mmka:unres into devel

[unres.git] / source / wham / src-M / enecalc1.F

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index a7db9bf..16ae771 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -35,7 +35,7 @@
       double precision tole /1.0d-1/
       integer i,itj,ii,iii,j,k,l,licz
       integer ir,ib,ipar,iparm
-      integer iscor,islice
+      integer iscor,islice,scount_buff(0:99)
       real*4 csingle(3,maxres2)
       double precision energ
       double precision temp
@@ -270,12 +270,15 @@ c     &   " snk",snk_p(iR,ib,ipar)
   121   continue
       enddo   
 #ifdef MPI
-      scount(me)=iii 
-      write (iout,*) "Me",me," scount",scount(me)
+      scount_buff(me)=iii 
+      write (iout,*) "Me",me," scount_buff",scount_buff(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
-      call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
+c      call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c     &  MPI_INTEGER, WHAM_COMM, IERROR)
+      call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
      &  MPI_INTEGER, WHAM_COMM, IERROR)
+
       indstart(0)=1
       indend(0)=scount(0)
       do i=1, Nprocs-1
@@ -347,6 +350,7 @@ c------------------------------------------------------------------------------
       include "COMMON.ENERGIES"
       include "COMMON.COMPAR"
       include "COMMON.PROT"
+      include "COMMON.CONTACTS1"
       character*64 nazwa
       character*80 bxname,cxname
       character*64 bprotfile_temp
@@ -360,7 +364,8 @@ c------------------------------------------------------------------------------
       double precision energ
       integer ilen,iroof
       external ilen,iroof
-      integer ir,ib,iparm
+      integer ir,ib,iparm, scount_buff(0:99)
+      integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)
       write (iout,*) "bprotfile_temp ",bprotfile_temp
@@ -459,8 +464,12 @@ c        write (iout,*) iR,ib,iparm,eini,efree
         iscore=0
 c        write (iout,*) "Calling conf_compar",i
 c        call flush(iout)
+         anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
         if (indpdb.gt.0) then
           call conf_compar(i,.false.,.true.)
+c        else
+c            call elecont(.false.,ncont,icont,nnt,nct)
+c            call secondary2(.false.,.false.,ncont,icont,isecstr)
         endif
 c        write (iout,*) "Exit conf_compar",i
 c        call flush(iout)