Merge branch 'devel' of mmka:unres into devel

diff --git a/bin/wham/wham_ifort_MPICH_GAB.exe b/bin/wham/wham_ifort_MPICH_GAB.exe
index 3b52754..dcab164 100755 (executable)
Binary files a/bin/wham/wham_ifort_MPICH_GAB.exe and b/bin/wham/wham_ifort_MPICH_GAB.exe differ

diff --git a/source/cluster/wham/src/Makefile b/source/cluster/wham/src/Makefile
index 2f5d84f..333ebec 100644 (file)
--- a/source/cluster/wham/src/Makefile
+++ b/source/cluster/wham/src/Makefile
@@ -3,9 +3,9 @@ BIN=../../../../bin
 FC = ifort
 OPT = -O3 -ip -w
 OPT = -CB -g 
-FFLAGS =  ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include
+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$(INSTALL_DIR)/lib -lmpich ../../../wham/src/xdrf/libxdrf.a -g -d2 -CA -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich ./xdrf/libxdrf.a -g -d2 -CA -CB
 
 .c.o:
        cc -c -DLINUX -DPGI $*.c
@@ -21,7 +21,7 @@ objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o
        geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o  \
        track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
        int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
-       setup_var.o read_ref_str.o
+       setup_var.o read_ref_str.o gnmr1.o
 
 unres_clust: $(objects)
        $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm

diff --git a/source/cluster/wham/src/int_from_cart1.f b/source/cluster/wham/src/int_from_cart1.f
index 7d266de..4f768e1 100644 (file)
--- a/source/cluster/wham/src/int_from_cart1.f
+++ b/source/cluster/wham/src/int_from_cart1.f
@@ -24,9 +24,6 @@
         enddo
         be=0.0D0
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
-        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
-        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
-        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)

diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile
new file mode 120000 (symlink)
index 0000000..8453cdd
--- /dev/null
+++ b/source/wham/src/Makefile
@@ -0,0 +1 @@
+Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
new file mode 100644 (file)
index 0000000..90d76b4
--- /dev/null
+++ b/source/wham/src/cinfo.f
@@ -0,0 +1,62 @@
+C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
+C 0 4196011 1
+      subroutine cinfo
+      include 'COMMON.IOUNITS'
+      write(iout,*)'++++ Compile info ++++'
+      write(iout,*)'Version 0.4196011 build 1'
+      write(iout,*)'compiled Wed Jul 18 05:55:04 2012'
+      write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+      write(iout,*)'OS name:    Linux '
+      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+      write(iout,*)'OS version:',
+     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+      write(iout,*)'flags:'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'BIN = ../../../bin/wham'
+      write(iout,*)'FC= ifort'
+      write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w'
+      write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xd...'
+      write(iout,*)'objects = \\'
+      write(iout,*)'   wham_multparm.o \\'
+      write(iout,*)'   bxread.o \\'
+      write(iout,*)'   xread.o \\'
+      write(iout,*)'   cxread.o \\'
+      write(iout,*)'   enecalc1.o \\'
+      write(iout,*)'   energy_p_new.o \\'
+      write(iout,*)'   gnmr1.o \\'
+      write(iout,*)'   initialize_p.o \\'
+      write(iout,*)'   molread_zs.o \\'
+      write(iout,*)'   openunits.o \\'
+      write(iout,*)'   readrtns.o \\'
+      write(iout,*)'   arcos.o \\'
+      write(iout,*)'   cartder.o \\'
+      write(iout,*)'   cartprint.o \\'
+      write(iout,*)'   chainbuild.o \\'
+      write(iout,*)'   geomout.o \\'
+      write(iout,*)'   icant.o \\'
+      write(iout,*)'   intcor.o \\'
+      write(iout,*)'   int_from_cart.o \\'
+      write(iout,*)'   make_ensemble1.o \\'
+      write(iout,*)'   matmult.o \\'
+      write(iout,*)'   misc.o \\'
+      write(iout,*)'   mygetenv.o \\'
+      write(iout,*)'   parmread.o \\'
+      write(iout,*)'   pinorm.o \\'
+      write(iout,*)'   printmat.o \\'
+      write(iout,*)'   proc_proc.o \\'
+      write(iout,*)'   rescode.o \\'
+      write(iout,*)'   setup_var.o \\'
+      write(iout,*)'   slices.o \\'
+      write(iout,*)'   store_parm.o \\'
+      write(iout,*)'   timing.o \\'
+      write(iout,*)'   wham_calc1.o'
+      write(iout,*)'objects_compar = \\'
+      write(iout,*)'        readrtns_compar.o \\'
+      write(iout,*)'        readpdb.o fitsq.o contact.o \\'
+      write(iout,*)'        elecont.o contfunc.o cont_frag.o conf_c...'
+      write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...'
+      write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...'
+      write(iout,*)'++++ End of compile info ++++'
+      return
+      end

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index 9b5e224..1b66ce0 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -75,6 +75,7 @@ c
       wtor=ww(13)
       wtor_d=ww(14)
       wvdwpp=ww(16)
+      wstrain=ww(15)
       wbond=ww(18)
       wsccor=ww(19)