From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Thu, 19 Jul 2012 23:49:02 +0000 (+0200)
Subject: Merge branch 'devel' of mmka:unres into devel
X-Git-Tag: v.3.2~69^2~8^2~1^2
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=1663d9ebae1544493dbdc64a54a73beb04833743;hp=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git

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
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
--- 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
--- 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
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
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
--- 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)