correction in multichain

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 89bd8ef..bb178aa 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -212,6 +212,6 @@ else()
   add_subdirectory(source/cluster/unres/src)
   add_subdirectory(source/xdrfpdb/src)
   add_subdirectory(source/xdrfpdb/src-M)
-  add_subdirectory(source/maxlik/src_CSA)
+#  add_subdirectory(source/maxlik/src_CSA)
 endif(UNRES_NA_MMCE)
 

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index de40196..6b1b37e 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -192,14 +192,14 @@ 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  -DSCCORPDB -DNEWCORR" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB -DNEWCORR" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 8c0706c..e97e78f 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1663,6 +1663,7 @@ C Calculate the radial part of the gradient
             gg(3)=zj*fac
 C Calculate angular part of the gradient.
             call sc_grad
+            endif    ! sss
             ENDIF    ! dyn_ss            
           enddo      ! j
         enddo        ! iint
@@ -4922,6 +4923,7 @@ cgrad        enddo
             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
           enddo
         endif
+       endif
       enddo
       ehpb=0.5D0*ehpb
       return

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 4903ec0..0aa6efd 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -196,7 +196,6 @@ c---------------------------------------------------------------------------
       double precision energy(0:n_ene)
       double precision energy_long(0:n_ene),energy_short(0:n_ene)
       double precision varia(maxvar)
-<<<<<<< HEAD
       if (indpdb.eq.0)     call chainbuild
       time00=MPI_Wtime()
       print *,'dc',c(1,1)
@@ -205,14 +204,11 @@ c---------------------------------------------------------------------------
       dc(2,0)=c(2,1)
       dc(3,0)=c(3,1)
       endif
-=======
-      if (indpdb.eq.0) call chainbuild
 #ifdef MPI
       time00=MPI_Wtime()
 #else
       time00=tcpu()
 #endif
->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb
       call chainbuild_cart
       print *,'dc',dc(1,0),dc(2,0),dc(3,0)
       if (split_ene) then