filename changes

[unres.git] / source / ga / common.inc

diff --git a/source/ga/common.inc b/source/ga/common.inc
index 11f004a..343d7c8 100644 (file)
--- a/source/ga/common.inc
+++ b/source/ga/common.inc
@@ -5,25 +5,28 @@
       integer*4 :: nscripts = 0              ! number of shell scripts to copy
       integer*4 :: maxgen = 0                ! maximum number of generations
       integer*4 :: banksize = 0              ! size of bank 
-      integer*4 :: generation = 1            ! current generation
+      integer*4 :: generation = 0            ! current generation
       integer*4 :: maxminstep = 0            ! max minimalization to be done by zscore
       integer*4,parameter :: maxnpdb = 10    ! hard limit for maximum number of proteins
       integer*4,parameter :: maxscripts = 10 
-      real*8 :: cicutoff = 5.0               ! CSA initial cutoff 
       real*8 :: csacutoff = 0.0              ! CSA cutoff
-      logical :: do_optima = .false.
-      logical :: do_ga = .false.
-      logical :: do_fs = .false.
-      character*32 :: pdbfiles(maxnpdb)
-      character*32 :: scripts(maxscripts)
-      character*32 :: whamtemplate(maxnpdb)
-      character*32 :: mremdtemplate(maxnpdb)
-      character*16 :: alg
+      real*8 :: minco = 0.0                  ! minimal CSA cutoff factor
+      real*8 :: maxco = 0.0                  ! maximal CSA cutoff factor
+      real*8 :: avrd = 0.0                  ! average distance between ind in first bank  
+      logical :: do_optima = .false.         ! do optimization in this step (internal variable)                
+      logical :: do_ga = .false.             ! do genetic algotithm in this step (internal variable)
+      logical :: do_fs = .false.             ! do first step (internal variable)
+      character*32 :: pdbfiles(maxnpdb)           ! PDB filenames  
+      character*32 :: scripts(maxscripts)         ! shell scripts filenames
+      character*32 :: whamtemplate(maxnpdb)       ! WHAM template filenames
+      character*32 :: mremdtemplate(maxnpdb)      ! MREMD template filenames
+      character*32 :: zscoretemplate              ! ZSCORE template filename
+      character*16 :: alg                         ! algorithm type (internal variable)    
       
-      common /inputy/ npdb,nscripts,ntwham,ntmremd,maxgen,banksize,cicut&
-     &off,csacutoff,alg,pdbfiles,scripts,whamtemplate,mremdtemplate,gene&
-     &ration,maxminstep,do_optima, do_ga
-      character*7 :: version = "1.1.1"
-      character*50 :: info = "= Last modified by Lightnir 09/01/2012"
+      common /inputy/ npdb,nscripts,ntwham,ntmremd,maxgen,banksize,csacu&
+     &toff,avrd,minco,maxco,alg,pdbfiles,scripts,whamtemplate,mremdtempl&
+     &ate,generation,maxminstep,do_optima, do_ga
+      character*7 :: version = "1.1.2"
+      character*50 :: info = "= Last modified by Lightnir 04/07/2012"
       real*8,allocatable :: bank(:,:),populacja(:,:),temppopulacja(:,:)
       integer*4, allocatable :: pairs(:)