--- nnmake/make.system 2009-01-09 16:07:59.000000000 +0100 +++ nnmake/make.system.new 2009-04-09 10:54:50.000000000 +0200 @@ -62,10 +62,9 @@ FPROFILEFLAGS=-P ifeq ($(COMPILER),gnu) - F77 = g77 - FFLAGS = -finline-functions -funroll-loops -W -ffixed-line-length-132 -Wimplicit - FOPTIMFLAGS = -O -ffast-math -malign-double - FDEBUGFLAGS = -g -Wall -Wimplicit -Wsurprising -Wformat -W + F77 = $(FORTRANC) + FOPTIMFLAGS = + FDEBUGFLAGS = FPROFILEFLAGS = -pg endif --- nnmake/dipolar_nn.f 2009-01-09 16:08:00.000000000 +0100 +++ nnmake/dipolar_nn.f.new 2009-04-09 11:06:24.923302302 +0200 @@ -1396,7 +1396,7 @@ write(0,*)'rejected' write(0,*)x(1,iset),x(2,iset),x(3,iset),x(4,iset),x(5,iset) do i=1,maplength(iset) - write(0,'(i,6f6.3)')i,A(i,1),A(i,2),A(i,3),A(i,4),A(i,5), + write(0,'(i6,6f6.3)')i,A(i,1),A(i,2),A(i,3),A(i,4),A(i,5), # b(i) enddo goto 300 --- nnmake/make.system 2009-04-09 11:10:34.399945087 +0200 +++ nnmake/make.system.new 2009-04-09 11:19:41.287390259 +0200 @@ -55,7 +55,6 @@ # defaults F77=f77 -FFLAGS= FOPTIMFLAGS=-O FDEBUGFLAGS=-g FPROFILEFLAGS=-P --- nnmake/makefile 2009-01-09 16:08:00.000000000 +0100 +++ nnmake/makefile.new 2009-04-09 11:22:43.454037887 +0200 @@ -102,7 +102,7 @@ # rule to compile executable compile: print $(BASE_NAME).$(COMPILER) $(BASE_NAME).$(COMPILER) : ${OBJS} - $(F77) $(FFLAGS) -o $@ $(OBJS) $(LINKFLAGS) + $(F77) $(FFLAGS) $(LDFLAGS) -o $@ $(OBJS) $(LINKFLAGS) coord_compile: print $(COORD_BASE_NAME).$(COMPILER) $(COORD_BASE_NAME).$(COMPILER) : ${COORD_OBJS} --- nnmake/make_fragments.pl 2009-01-09 15:53:33.000000000 +0100 +++ nnmake/make_fragments.pl.new 2009-04-09 13:01:52.987174602 +0200 @@ -19,38 +19,38 @@ my $TAIL = "_v1_3"; -$src_dir = '/work/chu/rosetta/rosetta_C++/rosetta-2.2.0/rosetta_fragments'; -$shareware_dir = '/work/chu/src/shareware'; -$scratch = "/scratch/shared"; +$src_dir = '/'; +$shareware_dir = '$src_dir/usr/share'; +$scratch = "$src_dir/scratch/shared"; # psi-blast #my $BLAST_BIN_DIR = "$shareware_dir/new_blast/blast-2.2.12/bin"; -my $PSIBLAST = "$shareware_dir/blast/bin/blastpgp"; # PSI-BLAST (duh.) -my $NR = "/$scratch/genomes/nr"; # nr blast database filename -my $VALL_BLAST_DB = "/$scratch/nnmake_database/vall.blast.2006-05-05"; # vall blast database filename (cvs respository 'nnmake_database') -my $BLOSUM = "$scratch/nnmake_database/"; # BLOSUM score matrices directory (cvs repository 'nnmake_database') +my $PSIBLAST = "$src_dir/usr/bin/blastpgp"; # PSI-BLAST (duh.) +my $NR = "$shareware_dir/blast-db/nr"; # nr blast database filename +my $VALL_BLAST_DB = "$shareware_dir/rosetta-fragments/nnmake_database/vall.blast.2006-05-05"; # vall blast database filename (cvs respository 'nnmake_database') +my $BLOSUM = "$shareware_dir/rosetta-fragments/nnmake_database/"; # BLOSUM score matrices directory (cvs repository 'nnmake_database') # psipred -my $FILTNR = "$scratch/genomes/filtnr"; # filtnr blast database filename -my $MAKEMAT = "$shareware_dir/blast/bin/makemat"; # makemat utility (part of NCBI tools) -my $PSIPRED = "$shareware_dir/psipred/bin/psipred"; # psipred -my $PSIPASS2 = "$shareware_dir/psipred/bin/psipass2"; # psipass2 (part of psipred pkg) +my $FILTNR = "$src_dir/tmp/filtnr"; # filtnr blast database filename +my $MAKEMAT = "$src_dir/usr/bin/makemat"; # makemat utility (part of NCBI tools) +my $PSIPRED = "$src_dir/usr/bin/psipred"; # psipred +my $PSIPASS2 = "$src_dir/usr/bin/psipass2"; # psipass2 (part of psipred pkg) my $PSIPRED_DATA = "$shareware_dir/psipred/data"; # dir containing psipred data files. # prof #my $PROF = "$shareware_dir/prof/run_prof.py"; -my $PROF = "$src_dir/nnmake/run_prof.py"; # remember to change prof executable location in run_prof.py +my $PROF = "$src_dir/usr/bin/run_prof.py"; # remember to change prof executable location in run_prof.py # nnmake -my $VALL = "$scratch/nnmake_database"; # dir containing vall database (cvs repository 'nnmake_database') -my $VALL2 = "$scratch/nnmake_database"; # alt dir containing vall database (cvs repository 'nnmake_database') +my $VALL = "$shareware_dir/rosetta-fragments/nnmake_database"; # dir containing vall database (cvs repository 'nnmake_database') +my $VALL2 = "$shareware_dir/rosetta-fragments/nnmake_database"; # alt dir containing vall database (cvs repository 'nnmake_database') my $VALL_NAME = "vall.dat.2006-05-05"; # filename of vall (vall.dat. and vall_cst_coord.dat. must exist) -my $NNMAKE = "$src_dir/nnmake/pNNMAKE.gnu"; # nnmake binary (cvs respository 'nnmake') -my $TRIMLOOPS = "$src_dir/nnmake/trimLoopLibrary.pl"; # trimLoopLibrary.pl (cvs respository 'nnmake') +my $NNMAKE = "$src_dir/usr/bin/pNNMAKE"; # nnmake binary (cvs respository 'nnmake') +my $TRIMLOOPS = "$src_dir/usr/bin/trimLoopLibrary.pl"; # trimLoopLibrary.pl (cvs respository 'nnmake') # chemshift -my $CHEMSHIFT = "$src_dir/chemshift/pCHEMSHIFT.gnu"; # chemshift binary (cvs repository 'chemshift') -my $TALOS_DB = "$scratch/chemshift_database"; # TALOS databases directory (cvs respository 'chemshift_database') +my $CHEMSHIFT = "$src_dir/usr/bin/pCHEMSHIFT"; # chemshift binary (cvs repository 'chemshift') +my $TALOS_DB = "$shareware_dir/rosetta-fragments/chemshift_database"; # TALOS databases directory (cvs respository 'chemshift_database') # jufo (secondary structure prediction software) my $JUFO = "$shareware_dir/jufo/molecule.exe"; # jufo executable