zmiany w galezi multichain

[unres.git] / source / unres / src_MD-M / unres.F

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 0039fcc..83afd9f 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -189,9 +189,16 @@ c---------------------------------------------------------------------------
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
       double precision varia(maxvar)
-      if (indpdb.eq.0) call chainbuild
+      if (indpdb.eq.0)     call chainbuild
       time00=MPI_Wtime()
+      print *,'dc',c(1,1)
+      if (indpdb.ne.0) then
+      dc(1,0)=c(1,1)
+      dc(2,0)=c(2,1)
+      dc(3,0)=c(3,1)
+      endif
       call chainbuild_cart
+      print *,'dc',dc(1,0),dc(2,0),dc(3,0)
       if (split_ene) then
        print *,"Processor",myrank," after chainbuild"
        icall=1
@@ -216,7 +223,9 @@ c---------------------------------------------------------------------------
       etot =etota
       call enerprint(energy(0))
       call hairpin(.true.,nharp,iharp)
+        print *,'after hairpin'
       call secondary2(.true.)
+        print *,'after secondary'
       if (minim) then
 crc overlap test
         if (overlapsc) then 
@@ -248,8 +257,10 @@ crc overlap test
         evals=nfun/(MPI_WTIME()-time1)
         print *,'# eval/s',evals
         print *,'refstr=',refstr
-        call hairpin(.true.,nharp,iharp)
+        call hairpin(.false.,nharp,iharp)
+        print *,'after hairpin'
         call secondary2(.true.)
+        print *,'after secondary'
         call etotal(energy(0))
         etot = energy(0)
         call enerprint(energy(0))