From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Fri, 9 Mar 2012 13:58:22 +0000 (+0100)
Subject: 1) code cleanup 2) added CalcAvgDist function
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=5292ed5bd4e5f8929fd456d3497b8695eb6d2c60;p=unres.git

1) code cleanup 2) added CalcAvgDist function
---

diff --git a/source/ga/GA.f b/source/ga/GA.f
index 13af8fe..8d5b1aa 100644
--- a/source/ga/GA.f
+++ b/source/ga/GA.f
@@ -11,11 +11,10 @@
       integer*4 :: mnoznik = 10
       character*16 :: mode,argn,argi,dir_nam
       character*15 :: filename
-      real*8 :: loc,fc,sumfitness,sump,avrp,maxfc
+      real*8 :: loc,fc,sumfitness,sump,avrp,maxfc,avrd
       real :: rand, r
       real*8 :: maxfcever
       real*8 :: FunkcjaCeluB, FunkcjaCeluB2, FunkcjaCeluR
-c      character*500 :: Weights2Str
       character(80),dimension(5) :: wagi
       logical :: searching = .false.
       logical :: logdata = .true.
@@ -25,9 +24,6 @@ c      character*500 :: Weights2Str
       logical :: debug = .true.
       character*200 :: text, tmptext,tmptext2
       character(len=*), parameter :: FMT = "(19F10.5,E15.7,F10.5)"
-c      character(len=*), parameter :: FMT = "(F10.5,F10.5,F10.5,F10.5,F10&
-c     &.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10.5,F10&
-c     &.5,F10.5,F10.5,F10.5,F10.5,F10.5)"
       
 c =======================================================================
 c  Main program
@@ -187,7 +183,10 @@ c --- debug begin ---
 c --- debug end ---
 
          call ReadBank(bank)
-
+         call CalcAvgDist(bank,avrd)
+         write(tmptext,'(F7.5)') avrd
+         call write2log("Average distance in bank is "//trim(tmptext))
+  
          do i=1,BANK_MULTIPLIER*banksize
           write(tmptext,'(I4)') i
           call write2log("Checking ind "//tmptext)  
@@ -579,7 +578,6 @@ c ----------------------------------------------------------------------
        real*8 :: ind1(19),ind2(19),temp(19)
        integer*4 :: loc
        loc = 1 + int(rand(0)/(1/18.0))
-c       write (*,*) "Krzyzowanie pomiedzy pozycja ",(loc-1),"a",loc
        temp = ind2
        do i=(loc),19
         ind2(i)=ind1(i)
@@ -810,7 +808,6 @@ c ======================================================================
       integer :: stat
       integer*4 :: status
       character*100 :: wiersz,tmp
-      !character*500 :: wiersze = ''
       inquire(FILE=inpfn,EXIST=ex) 
       if (ex) then
        status = 0
@@ -1240,30 +1237,6 @@ c     &(i,13),pop(i,14),pop(i,15),pop(i,16),pop(i,17),pop(i,18),pop(i,19)
 c        enddo
 c       close(ow)
 
-c ==========================================
-c  Testcode before WHAM+ZSCORE integration
-c ==========================================
-c
-c	plik=trim(prefix)//"/"//trim(opopsumfn)
-c	!print *,trim(plik)
-c	open(opopsum, file = plik)
-c	write(opopsum,'(200A)') "# WLONG   WSCP    WELEC   WBOND   WANG 
-c    &   WSCLOC  WTOR    WTORD   WCORRH  WCORR4  WCORR5  WCORR6  WEL_LOC&
-c     & WTURN3  WTURN4  WTURN6  WVDWPP  WHPB    WSCCOR  SCORE"
-c	do I=1,rozmiar
-c       write(opopsum,FMT) pop(i,1),pop(i,2),pop(i,3),pop(i,4), pop(i,5)&
-c     &,pop(i,6),pop(i,7),pop(i,8),pop(i,9),pop(i,10),pop(i,11),pop(i,12)&
-c     &,pop(i,13),pop(i,14),pop(i,15),pop(i,16),pop(i,17),pop(i,18),pop(i&
-c     &,19),pop(i,20)
-c	end do
-c	close(opopsum)
-c ==========================================
-
-
-c        command="mkdir zscore"
-c	call system(command)
-
-       
       end subroutine CreateInputs
 
   
@@ -1660,6 +1633,30 @@ c        b(i,21)=b(i,20)/fitn
        fitn=sumfitn 
       end subroutine
 
+c ======================================================================
+c  CalcAvgDist subroutine
+c ======================================================================
+c  Calculates average distance between individuals in the bank
+c ----------------------------------------------------------------------
+      subroutine CalcAvgDist(b,avgd)
+       include 'common.inc'
+       real*8,dimension(banksize,21) :: b
+       real*8 :: d,avgd
+       integer*4 :: nd
+
+       d=0.0                          ! distance
+       nd = (banksize-1)*banksize/2   ! number of distances to calculate
+
+       do i=1,banksize-1
+        do j=i+1,banksize
+         do w=1,19
+          d=d+(b(i,w)-b(j,w))**2
+         end do
+        end do 
+       end do
+       avgd=sqrt(d)/nd
+      end subroutine
+
 c -----------------------------------------------------------------------
 
 
diff --git a/source/ga/common.inc b/source/ga/common.inc
index 11f004a..c484ece 100644
--- a/source/ga/common.inc
+++ b/source/ga/common.inc
@@ -24,6 +24,6 @@
      &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"
+      character*50 :: info = "= Last modified by Lightnir 09/03/2012"
       real*8,allocatable :: bank(:,:),populacja(:,:),temppopulacja(:,:)
       integer*4, allocatable :: pairs(:)
diff --git a/source/ga/input-templates/matrix/start_all.pbs b/source/ga/input-templates/matrix/start_all.pbs
index 83d4130..3a7a92c 100755
--- a/source/ga/input-templates/matrix/start_all.pbs
+++ b/source/ga/input-templates/matrix/start_all.pbs
@@ -1,4 +1,4 @@
-#PBS -N single-test
+#PBS -N 1LE1-1LY2
 #PBS -q dque
 #PBS -l nodes=32:ppn=8
 #PBS -l walltime=1:00:00