Debug part 2

diff --git a/source/cluster/wham/src/Makefile b/source/cluster/wham/src/Makefile
index b192a7b..333ebec 100644 (file)
--- a/source/cluster/wham/src/Makefile
+++ b/source/cluster/wham/src/Makefile
@@ -3,15 +3,9 @@ BIN=../../../../bin
 FC = ifort
 OPT = -O3 -ip -w
 OPT = -CB -g 
-<<<<<<< HEAD
-FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
-CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
-=======
 FFLAGS =  ${OPT} -c -I. -I./include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include
 CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI
 LIBS = -L$(INSTALL_DIR)/lib -lmpich ./xdrf/libxdrf.a -g -d2 -CA -CB
->>>>>>> devel
 
 .c.o:
        cc -c -DLINUX -DPGI $*.c

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 0bcea2c..88c55d9 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -609,16 +609,11 @@ C
         do j=1,ntortyp
           do k=1,ntortyp
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-<<<<<<< HEAD
 c              write (iout,*) "OK onelett",
 c     &         i,j,k,t1,t2,t3
 
             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
      &        .or. t3.ne.toronelet(k)) then
-=======
-            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
-     &        .or. t3.ne.onelett(k)) then
->>>>>>> devel
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
 #ifdef MPI
@@ -645,16 +640,10 @@ c     &         i,j,k,t1,t2,t3
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
-<<<<<<< HEAD
       do iblock=1,2
       do i=0,ntortyp-1
         do j=-ntortyp+1,ntortyp-1
           do k=-ntortyp+1,ntortyp-1
-=======
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
->>>>>>> devel
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
             write (iout,*)
@@ -687,30 +676,21 @@ C Read of Side-chain backbone correlation parameters
 C Modified 11 May 2012 by Adasko
 CCC
 C
-<<<<<<< HEAD
-      read (isccor,*,end=119,err=119) nsccortyp
+      read (isccor,*,end=1113,err=1113) nsccortyp
 #ifdef SCCORPDB
-      read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+      read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
       do i=-ntyp,-1
         isccortyp(i)=-isccortyp(-i)
       enddo
       iscprol=isccortyp(20)
-=======
-      read (isccor,*,end=1113,err=1113) nsccortyp
-      read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
->>>>>>> devel
 c      write (iout,*) 'ntortyp',ntortyp
       maxinter=3
 cc maxinter is maximum interaction sites
       do l=1,maxinter    
       do i=1,nsccortyp
        do j=1,nsccortyp
-<<<<<<< HEAD
-         read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j)
-=======
          read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
      &             nlor_sccor(i,j)
->>>>>>> devel
           v0ijsccor=0.0d0
           v0ijsccor1=0.0d0
           v0ijsccor2=0.0d0
@@ -720,7 +700,6 @@ cc maxinter is maximum interaction sites
           nterm_sccor(-i,-j)=nterm_sccor(i,j)
           nterm_sccor(i,-j)=nterm_sccor(i,j)  
          do k=1,nterm_sccor(i,j)
-<<<<<<< HEAD
            read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
             if (j.eq.iscprol) then
@@ -755,10 +734,8 @@ cc maxinter is maximum interaction sites
             endif
              endif
              endif 
-=======
            read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j) 
->>>>>>> devel
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
             v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
             v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
@@ -766,11 +743,7 @@ cc maxinter is maximum interaction sites
             si=-si
           enddo
          do k=1,nlor_sccor(i,j)
-<<<<<<< HEAD
-            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
-=======
             read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
->>>>>>> devel
      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j) 
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
@@ -854,13 +827,9 @@ C
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
-<<<<<<< HEAD
         B1tilde(2,i) =-b(5)
         B1tilde(1,-i) =-b(3)
         B1tilde(2,-i) =b(5)
-=======
-        B1tilde(2,i) =-b(5) 
->>>>>>> devel
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index c107311..2576a15 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -118,22 +118,12 @@ if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
-<<<<<<< HEAD
-if(UNRES_MD_FF STREQUAL "GAB" )
-  # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
-=======
->>>>>>> devel
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-<<<<<<< HEAD
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
-endif(UNRES_MD_FF STREQUAL "GAB")
-=======
   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
@@ -141,7 +131,6 @@ endif(UNRES_MD_FF STREQUAL "GAB")
 # Additional flags
 #=========================================
 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN") 
->>>>>>> devel
 
 #=========================================
 # System specific flags