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 09/03/2012"
+ 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(:)