X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=073c94fc47c9592a0de4f61eab8c1f939b8782f5;hb=82175e15828d8aa5385d50d1a140bc736afc90c3;hp=b3fe05526a23ff82d9a8e59ddc5e039ada214cb8;hpb=15b42f55df952de190ff0322b8160f6d609f0cc9;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index b3fe055..073c94f 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -52,10 +52,11 @@ 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
+      call flush(iout)
 C
       if (me.eq.king .or. .not. out1file) then
        write (iout,'(2a/)') 
@@ -136,15 +137,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
-c      if (me.eq.king .or. .not. out1file) then
-c        write (iout,*) "Calling chainbuild"
-c        call flush(iout)
-c      endif
+      if (me.eq.king .or. .not. out1file)
+     &   write (iout,*) "Calling chainbuild"
       call chainbuild
-c      if (me.eq.king .or. .not. out1file) then
-c        write (iout,*) "Calling MD"
-c        call flush(iout)
-c      endif
       call MD
       return
       end
@@ -201,13 +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
@@ -236,7 +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 
@@ -280,8 +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))
@@ -297,7 +303,7 @@ crc overlap test
         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
         call briefout(0,etot)
       endif
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
+      if (outpdb) call pdbout(etot,titel(:50),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
       return
       end
@@ -335,7 +341,7 @@ c---------------------------------------------------------------------------
       call enerprint(energy(0))
       call intout
       call briefout(0,etot)
-      if (outpdb) call pdbout(etot,titel(:32),ipdb)
+      if (outpdb) call pdbout(etot,titel(:50),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
@@ -724,10 +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