From 5777ba5f2d65f7d033ad2593f52e044a891ded24 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 5 Nov 2013 18:04:35 +0100 Subject: [PATCH] Debug part 2 --- source/cluster/wham/src/Makefile | 6 ------ source/unres/src_MD/parmread.F | 35 ++--------------------------------- source/wham/src-M/CMakeLists.txt | 11 ----------- 3 files changed, 2 insertions(+), 50 deletions(-) diff --git a/source/cluster/wham/src/Makefile b/source/cluster/wham/src/Makefile index b192a7b..333ebec 100644 --- 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 --- 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 --- 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 -- 1.7.9.5