Changes for MD_DFA in parmread.F

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 3adb21e..dc5c917 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -208,7 +208,6 @@ if(UNRES_NA_MMCE) #kompiluj na mmce
     # Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje
     if (Fortran_COMPILER_NAME STREQUAL "ifort")
       add_subdirectory(source/unres/src_MD)
-      add_subdirectory(source/unres/src_MD_DFA)
       add_subdirectory(source/unres/src_MD-M)
       add_subdirectory(source/unres/src_CSA)
       add_subdirectory(source/unres/src_CSA_DiL)
@@ -228,7 +227,6 @@ if(UNRES_NA_MMCE) #kompiluj na mmce
 else() #kompiluj gdzie indziej
 
   add_subdirectory(source/unres/src_MD)
-  add_subdirectory(source/unres/src_MD_DFA)
   if(UNRES_WITH_MPI)
     add_subdirectory(source/unres/src_MD-M)
     add_subdirectory(source/unres/src_CSA)

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 54918a9..30cda6f 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -561,6 +561,7 @@ C Modified 11 May 2012 by Adasko
 CCC
 C
       read (isccor,*,end=113,err=113) nsccortyp
+#ifdef SCCORPDB
       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
       do i=-ntyp,-1
         isccortyp(i)=-isccortyp(-i)

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 72db422..d2ab7c3 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -1032,6 +1032,24 @@ C 8/13/98 Set limits to generating the dihedral angles
 cd      print *,'NNT=',NNT,' NCT=',NCT
       if (itype(1).eq.ntyp1) nnt=2
       if (itype(nres).eq.ntyp1) nct=nct-1
+
+C     Juyong:READ init_vars
+C     Initialize variables!
+C     Juyong:READ read_info
+C     READ fragment information!!
+C     both routines should be in dfa.F file!!
+
+      if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+     &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+       call init_dfa_vars
+       print*, 'init_dfa_vars finished!'
+       call read_dfa_info
+       print*, 'read_dfa_info finished!'
+      endif
+C
+C
+
+
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup