X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=0e924f7171a12cec203fe6e1de9adab17446d445;hb=3fd69a41cf75b35e1e548083592cbf11b98d33f7;hp=7addf74568ce17d035d87d89192c75c50fe3080b;hpb=a70be6e9e57486949af48628f1bc8810bcbe7ce6;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 7addf74..0e924f7 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -52,7 +52,7 @@ c      call memmon_print_usage()
 
       call init_task
       if (me.eq.king)
-     & write(iout,*)'### LAST MODIFIED  4/25/08 7:29PM by adam'  
+     & write(iout,*)'### LAST MODIFIED  11/22/15 10:36PM by czarek'  
       if (me.eq.king) call cinfo
 C Read force field parameters and job setup data
       call readrtns
@@ -196,13 +196,20 @@ 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
+      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
 #ifdef MPI
       time00=MPI_Wtime()
 #else
       time00=tcpu()
 #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
@@ -231,7 +238,9 @@ 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 
@@ -275,8 +284,10 @@ crc overlap test
 #endif
         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))
@@ -719,10 +730,12 @@ c      enddo
 c      do j=1,3
 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 c      enddo
+      if (constr_homology.eq.0) then
       usampl=.true.
       totT=1.d0
       eq_time=0.0d0
       call read_fragments
+      endif
       call chainbuild_cart
       call cartprint
       call intout
@@ -734,8 +747,6 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
-      write(iout,*) "kupadupa"
-      call check_ecartint
       return
   20  call check_cartgrad
       return