filename changes

diff --git a/source/ga/GA.f b/source/ga/GA.f
index 0173d36..be7bbda 100644 (file)
--- a/source/ga/GA.f
+++ b/source/ga/GA.f
@@ -102,7 +102,7 @@ c Yes. Generate random zero-population
         do_ga=.false.
        endif 
 
-c End of "fisrst time here?" code
+c End of "first time here?" code
       endif
 
 c
@@ -168,6 +168,9 @@ c --- debug end ---
          write(tmptext,'(F7.5)') avrd
          call write2log("Average distance between individuals in initial&
      & bank is "//trim(tmptext))
+c
+c Cutoff 
+c
          csacutoff=(maxco*avrd)-generation*avrd*(maxco-minco)/maxgen
          write(tmptext,'(F7.5)') csacutoff
          call write2log("CSA cutoff is now set to "//trim(tmptext))
@@ -267,7 +270,7 @@ c --- debug end ---
 
         endif
        case('cluster')
-        write(*,*) "Some stuff here in the future"
+        write(*,*) "Well this is not implemented yet"
         goto 2010
       end select
 
@@ -1639,6 +1642,37 @@ c ----------------------------------------------------------------------
       end subroutine
 
 c ======================================================================
+c  WriteBankHistory subroutine
+c ======================================================================
+c  Writes CSA BANK History to file 
+c ----------------------------------------------------------------------
+      subroutine WriteBankHistory(b)
+       include 'io.inc'
+       include 'common.inc'
+       real*8,dimension(banksize,21) :: b  
+       character*250 :: tmptext
+       character*250 :: header   
+
+
+       header="#    WLONG      WSCP     WELEC     WBOND      WANG    WSC&
+     &LOC      WTOR     WTORD    WCORRH    WCORR4    WCORR5    WCORR6   &
+     &WEL_LOC    WTURN3    WTURN4    WTURN6    WVDWPP      WHPB    WSCCO&
+     &R            FFV   FITNESS" 
+ 
+       call write2log("Writing Bank history to file "//obankhfn)
+       open(obankh, file = obankhfn)
+       write(iobank, "(A)") trim(adjustl(header))
+       
+       do i=1,banksize
+        write(obankh,'(19F10.5,E15.7,F10.5)') (b(i,j),j=1,21)
+        write(tmptext,'(19F10.5,E15.7,F10.5)') (b(i,j),j=1,21)
+        call write2log(trim(tmptext))  
+       enddo 
+       close(iobank)
+      end subroutine
+
+c
+c ======================================================================
 c  ReadBank subroutine
 c ======================================================================
 c  Read CSA BANK from file

diff --git a/source/ga/common.inc b/source/ga/common.inc
index b392108..343d7c8 100644 (file)
--- a/source/ga/common.inc
+++ b/source/ga/common.inc
@@ -13,19 +13,20 @@
       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.
-      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
+      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,csacu&
      &toff,avrd,minco,maxco,alg,pdbfiles,scripts,whamtemplate,mremdtempl&
      &ate,generation,maxminstep,do_optima, do_ga
-      character*7 :: version = "1.1.1"
-      character*50 :: info = "= Last modified by Lightnir 09/03/2012"
+      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(:)

diff --git a/source/ga/io.inc b/source/ga/io.inc
index 77604fa..3ac741b 100644 (file)
--- a/source/ga/io.inc
+++ b/source/ga/io.inc
@@ -16,6 +16,7 @@ c  -- I/O units
       integer :: izsoptw = 16                           ! zscore optimized weights files 
       integer :: izenergy = 17
       integer :: iobank = 18
+      integer :: obankh = 19                            ! csa bank history file 
 
 c  -- I/O filenames 
       character*20 :: owfn = "weights"       
@@ -30,4 +31,5 @@ c      character*20 :: imremdfn = "mremd.tpl"         ! mremd input template file
       character*20 :: opopsumfn = "population.summary"
       character*20 :: ostatefn = "unresga.state"       ! unresga state file
       character*20 :: izenergyfn = "zscore.out_par"     ! zscore generated output prefix
-      character*20 :: iobankfn = "unresga.bank"         ! csa bank file
+      character*20 :: iobankfn = "unresga.bank"         ! csa current bank file
+      character*20 :: obankhfn = "unresga.bank.history" ! csa bank history file