integer*4 :: mnoznik = 10
character*16 :: mode,argn,argi,dir_nam
character*15 :: filename
- real*8 :: loc,fc,sumfitness,sump,avrp,maxfc,avrd
+ real*8 :: loc,fc,sumfitness,sump,avrp,maxfc
real :: rand, r
real*8 :: maxfcever
real*8 :: FunkcjaCeluB, FunkcjaCeluB2, FunkcjaCeluR
call ReadInput(status)
- if ((maxminstep.gt.0).and.(generation.eq.1)) then
+ if ((maxminstep.gt.0).and.(generation.eq.0)) then
c Do first score
do_fs=.true.
endif
open(ostate,file=ostatefn)
read(ostate,'(I4)') generation
read(ostate,'(L2)') do_optima
- read(ostate,'(L2)') do_ga
+ read(ostate,'(L2)') do_ga
+ read(ostate,'(F7.5)') avrd
close(ostate)
+ write(tmptext,'(I4)') generation
+ call write2log("This is genaration "//tmptext)
if (do_ga) then
call write2log("Doing GA in this step")
endif
c Yes. Generate random zero-population
else
call GenPopulation(BANK_MULTIPLIER*banksize,populacja)
+ write(tmptext,'(I4)') generation
+ call write2log("This is genaration "//tmptext)
if (do_optima) then
do_ga=.false.
endif
write(*,*) "do_ga: ",do_ga
write(*,*) "do_optima: ",do_optima
write(*,*) "do_fs: ",do_fs
- write(*,*) "cicutoff: ", cicutoff
+c write(*,*) "cicutoff: ", cicutoff
endif
c --- debug end ---
- csacutoff=cicutoff
+c csacutoff=cicutoff
c
c Fill the bank just after the first time we get the score
c
- if (((generation.eq.2).and.(maxminstep.eq.0)).or.((generation.eq&
- &.2).and.(maxminstep.gt.0))) then
+ if (((generation.eq.1).and.(maxminstep.eq.0)).or.((generation.eq&
+ &.1).and.(maxminstep.gt.0))) then
c --- debug begin ---
if (debug) then
endif
c --- debug end ---
call GetNBest(populacja,bank,banksize)
+ call CalcAvgDist(bank,avrd)
+ write(tmptext,'(F7.5)') csacutoff
+ call write2log("CSA cutoff is now set to "//tmptext)
+ csacutoff=(maxco*avrd)-generation*avrd*(maxco-minco)/maxgen
+c csacutoff=maxco*avrd
+
+
+
c --- debug begin ---
if (debug) then
do i=1,banksize
c --- debug end ---
call ReadBank(bank)
- call CalcAvgDist(bank,avrd)
write(tmptext,'(F7.5)') avrd
call write2log("Average distance in bank is "//trim(tmptext))
c --- debug end ---
call WriteBank(bank)
- csacutoff=csacutoff-(generation*cicutoff/maxgen)
+
+ csacutoff=maxco*avrd-generation*avrd*(maxco-minco)/maxgen
+c csacutoff=csacutoff-(generation*cicutoff/maxgen)
c csacutoff=cicutoff*(0.8**(iter-1))
write(tmptext,'(F7.5)') csacutoff
-
call write2log("CSA cutoff is now set to "//tmptext)
endif
case('cluster')
c Create the inputs
c
write(tmptext,'(I)') generation
- call write2log("Preparing inputs for generation "//trim(adjustl(tm&
- &ptext)))
+ call write2log("Preparing inputs for next generation ("//trim(adju&
+ &stl(tmptext))//")")
call CreateInputs(BANK_MULTIPLIER*banksize,populacja)
c
c All done? Then let's quit.
do
read(inp, '(A)', iostat=stat) wiersz
if (stat /= 0) exit
- if ((wiersz(1:4).eq.'PDB=').or.(wiersz(1:4).eq.'pdb=')) then
- npdb=1
- tmp = wiersz(5:len_trim(wiersz))
- do i=1,len_trim(tmp)
- if (tmp(i:i).eq.' ') then
- npdb=npdb+1
- endif
- end do
- if (npdb.gt.maxnpdb) then
- call write2log("Number of input PDB exceeds maxnpdb!")
- status = 1
- exit
- endif
- do i=1,npdb
- if (index(trim(tmp),' ').gt.0) then
- pdbfiles(i)=tmp(1:index(trim(tmp),' '))
- else
- pdbfiles(i)=tmp(1:len_trim(tmp))
- endif
- tmp=tmp(index(trim(tmp),' ')+1:len_trim(tmp))
+c PDB=
+ if ((wiersz(1:4).eq.'PDB=').or.(wiersz(1:4).eq.'pdb=')) then
+ npdb=1
+ tmp = wiersz(5:len_trim(wiersz))
+ do i=1,len_trim(tmp)
+ if (tmp(i:i).eq.' ') then
+ npdb=npdb+1
+ endif
+ end do
+ if (npdb.gt.maxnpdb) then
+ call write2log("Number of input PDB exceeds maxnpdb!")
+ status = 1
+ exit
+ endif
+ do i=1,npdb
+ if (index(trim(tmp),' ').gt.0) then
+ pdbfiles(i)=tmp(1:index(trim(tmp),' '))
+ else
+ pdbfiles(i)=tmp(1:len_trim(tmp))
+ endif
+ tmp=tmp(index(trim(tmp),' ')+1:len_trim(tmp))
end do
endif ! Koniec czytania "PDB="
-
+
+c ALG=
if ((wiersz(1:4).eq.'ALG=').or.(wiersz(1:4).eq.'alg=')) then
alg=wiersz(5:len_trim(wiersz))
select case(alg)
alg="csa"
call write2log ("Unknown algorithm. Using 'csa' as default")
end select
- endif ! Koniec czytania "ALG="
+ endif
+c GENERATIONS=
select case (wiersz(1:12))
case('GENERATIONS=','generations=')
tmp = wiersz(13:len_trim(wiersz))
read(tmp,'(I)') maxgen
- end select ! Koniec czytania "GENERATIONS="
+ end select
c CICUTOFF=
- select case(wiersz(1:9))
- case('CICUTOFF=','cicutoff=')
- tmp = wiersz(10:len_trim(wiersz))
- read(tmp(1:len_trim(tmp)),'(F7.5)') cicutoff
- call write2log("Initial CSA cutoff is set to "//tmp)
+c select case(wiersz(1:9))
+c case('CICUTOFF=','cicutoff=')
+c tmp = wiersz(10:len_trim(wiersz))
+c read(tmp(1:len_trim(tmp)),'(F7.5)') cicutoff
+c call write2log("Initial CSA cutoff is set to "//tmp)
+c end select
+
+c MINCO=
+ select case(wiersz(1:6))
+ case('MINCO=','minco=')
+ tmp = wiersz(7:len_trim(wiersz))
+ read(tmp(1:len_trim(tmp)),'(F7.5)') minco
+ call write2log("Minimal CSA cutoff factor is set to "//tmp)
end select
+c MAXCO=
+ select case(wiersz(1:6))
+ case('MAXCO=','maxco=')
+ tmp = wiersz(7:len_trim(wiersz))
+ read(tmp(1:len_trim(tmp)),'(F7.5)') maxco
+ call write2log("Maximal CSA cutoff factor is set to "//tmp)
+ end select
+
+
c POPULATION=
select case(wiersz(1:11))
case('POPULATION=','population=')
write(ostate,'(I4)') generation
write(ostate,'(L2)') do_optima
write(ostate,'(L2)') do_ga
+ write(ostate,'(F7.5)') avrd
close(ostate)
end subroutine WriteState
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
+ 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 :: mremdtemplate(maxnpdb)
character*16 :: alg
- common /inputy/ npdb,nscripts,ntwham,ntmremd,maxgen,banksize,cicut&
- &off,csacutoff,alg,pdbfiles,scripts,whamtemplate,mremdtemplate,gene&
- &ration,maxminstep,do_optima, do_ga
+ 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"
real*8,allocatable :: bank(:,:),populacja(:,:),temppopulacja(:,:)