Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

diff --git a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe
index c85f077..8f3a2d2 100755 (executable)
Binary files a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe and b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe differ

diff --git a/bin/xdrf2pdb b/bin/xdrf2pdb
new file mode 100755 (executable)
index 0000000..7771fcd
Binary files /dev/null and b/bin/xdrf2pdb differ

diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS
index 73617e6..281c414 100644 (file)
--- a/source/wham/src/DIMENSIONS
+++ b/source/wham/src/DIMENSIONS
@@ -13,8 +13,8 @@ C Max. number of coarse-grain processors
 c      parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-c      parameter (maxres=250)
-      parameter (maxres=400)
+      parameter (maxres=250)
+c      parameter (maxres=400)
 C Appr. max. number of interaction sites
       integer maxres2
       parameter (maxres2=2*maxres)

diff --git a/source/wham/src/DIMENSIONS.FREE b/source/wham/src/DIMENSIONS.FREE
index a2eb4e5..9d03cee 100644 (file)
--- a/source/wham/src/DIMENSIONS.FREE
+++ b/source/wham/src/DIMENSIONS.FREE
@@ -2,7 +2,7 @@
       integer MaxQ,MaxQ1
       integer MaxR,MaxT_h
       integer MaxSlice
-      parameter (Max_Parm=128)
+      parameter (Max_Parm=32)
       parameter (MaxQ=4,MaxQ1=MaxQ+2)
       parameter(MaxR=1,MaxT_h=32)
       parameter(MaxSlice=40)

diff --git a/source/wham/src/DIMENSIONS.ZSCOPT b/source/wham/src/DIMENSIONS.ZSCOPT
index 689173b..bba6a76 100644 (file)
--- a/source/wham/src/DIMENSIONS.ZSCOPT
+++ b/source/wham/src/DIMENSIONS.ZSCOPT
@@ -25,7 +25,8 @@ c Maximum number of grid points in energy map evaluation
       parameter (max_x=200,max_y=200,max_minim=1000)
 c Maximum number of processors
       integer MaxProcs
-      parameter (MaxProcs = 2048)
+c      parameter (MaxProcs = 2048)
+      parameter (MaxProcs = 128)
 c Maximum number of optimizable parameters
       integer max_paropt
       parameter (max_paropt=500)

diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index 1d4a159..9be99a7 100644 (file)
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,7 +1,7 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 BIN = ../../../bin/wham
 FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
+OPT = -mcmodel=medium -O3 -ip -w 
 #OPT = -mcmodel=medium -g -CB
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
@@ -45,7 +45,8 @@ objects = \
        slices.o \
        store_parm.o \
        timing.o \
-       wham_calc1.o
+       wham_calc1.o \
+       ssMD.o
 
 objects_compar = \
         readrtns_compar.o \
@@ -55,7 +56,7 @@ objects_compar = \
         rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
 
 GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
 GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo
@@ -63,7 +64,7 @@ GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
        ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB-DEBUG.exe
 
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 003cb2f..13fe796 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3104,7 +3104,7 @@ c
       include 'COMMON.FFIELD'
       include 'COMMON.CONTROL'
       double precision u(3),ud(3)
-      lprn=.false.
+      logical :: lprn=.false.
       estr=0.0d0
       do i=nnt+1,nct
         diff = vbld(i)-vbldp0

diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index 676d4f4..61b9504 100644 (file)
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -94,7 +94,6 @@ c      parameter (MaxHdim=200000)
       character*128 nazwa
       integer ilen
       external ilen
- 
       write(licz2,'(bz,i2.2)') islice
       nbin1 = 1.0d0/delta
       write (iout,'(//80(1h-)/"Solving WHAM equations for slice",