Naprawa konfliktów

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
deleted file mode 100755 (executable)
index 6f60701..0000000
Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and /dev/null differ

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 4251303..89c43a6 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -203,7 +203,7 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB")
 
 #=========================================
 #  Settings for E0LL2Y force field

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index ff45881..3695ba7 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -195,7 +195,6 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
               errmsg_count=errmsg_count+1
-
               call pdbout(indstart(me1)+iii,
      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
      &energia(0),eini,0.0d0,0.0d0)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index ab741cd..2b48cf6 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4500,6 +4500,11 @@ c     lprn=.true.
         iblock=1
         if (iabs(itype(i+1)).eq.20) iblock=2
 C Regular cosine and sine terms
+c c       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+c          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+c          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+c          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
        do j=1,ntermd_1(itori,itori1,itori2,iblock)
           v1cij=v1c(1,j,itori,itori1,itori2,iblock)
           v1sij=v1s(1,j,itori,itori1,itori2,iblock)