glupia zmiana

diff --git a/.gitignore b/.gitignore
index bac4617..933760c 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -3,4 +3,4 @@ gradcheck/
 mapcheck/
 run/
 sympcheck/
-
+compinfo

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
new file mode 100755 (executable)
index 0000000..2ddc49d
Binary files /dev/null and b/bin/wham/wham_multparm-ham_rep-oldparm differ

diff --git a/source/cluster/wham/src/DIMENSIONS.COMPAR b/source/cluster/wham/src/DIMENSIONS.COMPAR
new file mode 100644 (file)
index 0000000..fa6fdf0
--- /dev/null
+++ b/source/cluster/wham/src/DIMENSIONS.COMPAR
@@ -0,0 +1,25 @@
+******************************************************************
+*
+* Array dimensions for level-based conformation comparison program:
+*
+* Max. number of conformations in the data set.
+*
+C      integer maxconf
+C      PARAMETER (MAXCONF=maxstr_proc)
+*
+* Max. number levels of comparison
+*
+      integer maxlevel
+      PARAMETER (MAXLEVEL=3)
+*
+* Max. number of fragments at a given level of comparison
+*
+      integer maxfrag,mmaxfrag
+      PARAMETER (MAXFRAG=30,MMAXFRAG=MAXFRAG*(MAXFRAG+1)/2)
+*
+* Max. number of pieces forming a substructure to be compared
+*
+      integer maxpiece
+      PARAMETER (MAXPIECE=20)
+*
+*******************************************************************

diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile
index 5b5eba7..15fcd21 100644 (file)
--- a/source/wham/src/Makefile
+++ b/source/wham/src/Makefile
@@ -1,5 +1,5 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN = ../../../bin
+BIN = ../../../bin/wham/
 FC= ifort
 #OPT = -mcmodel=medium -O3 -ip -w
 OPT = -mcmodel=medium -g -CB

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
index aa71fbb..5911f06 100644 (file)
--- a/source/wham/src/cinfo.f
+++ b/source/wham/src/cinfo.f
@@ -1,17 +1,17 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 504
+C 0 0 506
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 504'
-      write(iout,*)'compiled Thu Jun 21 08:40:33 2012'
+      write(iout,*)'Version 0.0 build 506'
+      write(iout,*)'compiled Wed Jun 27 07:34:31 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'
+      write(iout,*)'BIN = ../../../bin/wham/'
       write(iout,*)'FC= ifort'
       write(iout,*)'OPT = -mcmodel=medium -g -CB'
       write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...'

diff --git a/source/wham/src/include_unres/COMMON.VAR b/source/wham/src/include_unres/COMMON.VAR
new file mode 100644 (file)
index 0000000..d560c87
--- /dev/null
+++ b/source/wham/src/include_unres/COMMON.VAR
@@ -0,0 +1,21 @@
+C Store the geometric variables in the following COMMON block.
+      integer ntheta,nphi,nside,nvar,Origin,nstore,ialph,ivar,
+     &        mask_theta,mask_phi,mask_side
+      double precision theta,phi,alph,omeg,varsave,esave,varall,vbld,
+     &          thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
+     &          xxtab,yytab,zztab,xxref,yyref,zzref
+      common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
+     &          omicron(2,maxres),tauangle(3,maxres),
+     &          vbld(2*maxres),thetaref(maxres),phiref(maxres),
+     &          costtab(maxres), sinttab(maxres), cost2tab(maxres),
+     &          sint2tab(maxres),xxtab(maxres),yytab(maxres),
+     &          zztab(maxres),xxref(maxres),yyref(maxres),zzref(maxres),
+     &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar
+C Store the angles and variables corresponding to old conformations (for use
+C in MCM).
+      common /oldgeo/ varsave(maxvar,maxsave),esave(maxsave),
+     &  Origin(maxsave),nstore
+C freeze some variables
+      logical mask_r
+      common /restr/ varall(maxvar),mask_r,mask_theta(maxres),
+     &               mask_phi(maxres),mask_side(maxres)