include 'GA.inc'
include 'common.inc'
include 'io.inc'
- real*16 :: WEIGHTS(18)
+ real*8 :: WEIGHTS(18)
integer*4 :: i,j,m,n,iloc,pos,iter,maxiter,numarg,tmplen
integer*4 :: WybierzOsobnika,Najlepszy,ZnajdzPodobnego,FindWorst
integer*4 :: status
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.
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
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)
if (do_ga) then
call write2log("Doing GA in this step")
call write2log("ZSCORE weights minimalization disabled for now")
generation=generation+1
endif
-
+ write(tmptext,'(I4)') generation
+ call write2log("This is genaration "//tmptext)
call ReadOptimaW(BANK_MULTIPLIER*banksize,populacja)
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
-c End of "fisrst time here?" code
+c End of "first time here?" code
endif
c
c Do we actual use a Genetic Algorithm?
c
- if (do_ga.eq..true.) then
+ if (do_ga.eqv..true.) then
c Yes. This is only done when doing second pass with ZSCORE (without weight minimalizaton)
c or with weight minimalization disabled (maxmin=0) just to obtain final score)
-c \\---//================================================================
-c \\-//
-c "// Genetic Algorithm code starts here
-c //-\\
-c =//---\\===============================================================
+c \\---//================================================================c
+c \\-// c
+c "// Genetic Algorithm code starts here c
+c //-\\ c
+c =//---\\===============================================================c
call ReadZEnergy(BANK_MULTIPLIER*banksize,populacja)
do i=1,BANK_MULTIPLIER*banksize
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)') 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))
+c csacutoff=maxco*avrd
+
+
+
c --- debug begin ---
if (debug) then
do i=1,banksize
c --- debug end ---
call ReadBank(bank)
+ write(tmptext,'(F7.5)') avrd
+ call write2log("Average distance in bank is "//trim(tmptext))
+ csacutoff=maxco*avrd-generation*avrd*(maxco-minco)/maxgen
+ write(tmptext,'(F7.5)') csacutoff
+ call write2log("CSA cutoff is now set to "//trim(tmptext))
+
do i=1,BANK_MULTIPLIER*banksize
write(tmptext,'(I4)') i
- call write2log("Checking ind "//tmptext)
+ call write2log("Checking ind "//trim(tmptext))
j=ZnajdzPodobnego(banksize,bank,populacja(i,:),csacutoff)
- if (j.gt.0) then
+ if (j.gt.0) then ! W banku jest podobny
if (populacja(i,20).lt.bank(j,20)) then
write(tmptext,'(I4)') j
write(tmptext2,'(I4)') i
- call write2log("Swaping ind"//trim(tmptext)//" from bank to &
- &ind "//trim(tmptext2)//" from population")
+ call write2log(" Swaping ind"//trim(tmptext)//" from bank t&
+ &o ind "//trim(tmptext2)//" from population")
+ write(tmptext2,'(19F8.5,E15.7,F8.5)') bank(j,:)
+ call write2log(" BANK"//trim(tmptext)//":"//trim(tmptext2))
+
+ write(tmptext,'(I4)') i
+ write(tmptext2,'(19F8.5,E15.7,F8.5)') populacja(i,:)
+ call write2log(" POP "//trim(tmptext)//":"//trim(tmptext2))
+
bank(j,:)=populacja(i,:)
+ else
+ call write2log(" Found simialar but not better")
endif
- else
+ else ! W banku nie ma podobnego
j=FindWorst(banksize,bank)
- write(tmptext,'(I4)') j
- write(tmptext2,'(I4)') i
+ write(tmptext2,'(I4)') j
if (populacja(i,20).lt.bank(j,20)) then
- call write2log("Worst in bank is "//trim(tmptext))
- call write2log("Swaping worst ind in bank to "//trim(tmptext&
- &2))
+ call write2log(" Worst in bank is "//trim(tmptext2))
+ write(tmptext,'(I4)') i
+ call write2log(" Swaping worst ind in bank to "//trim(tmpte&
+ &xt))
+ write(tmptext,'(I4)') j
+ write(tmptext2,'(19F8.5,E15.7,F8.5)') bank(j,:)
+ call write2log(" BANK"//trim(tmptext)//":"//trim(tmptext2))
+ write(tmptext,'(I4)') i
+ write(tmptext2,'(19F8.5,E15.7,F8.5)') populacja(i,:)
+ call write2log(" POP "//trim(tmptext)//":"//trim(tmptext2))
bank(j,:)=populacja(i,:)
+ else
+ call write2log(" The worst in bank is better then this Ind"&
+ &)
endif
endif
enddo
c --- debug end ---
call WriteBank(bank)
- 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')
- write(*,*) "Some stuff here in the future"
+ write(*,*) "Well this is not implemented yet"
goto 2010
end select
else
if (do_fs) then
do_optima=.not.do_optima
- if (generation.eq.1) then
+ if (generation.eq.0) then
do_ga=.false.
else
do_ga=.not.do_ga
c
c Create the inputs
c
- write(tmptext,'(I)') generation
- call write2log("Preparing inputs for generation "//trim(adjustl(tm&
- &ptext)))
+ write(tmptext,'(I3)') generation+1
+ 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.
integer*4 function FindWorst(rozmiar,pop)
integer*4 :: rozmiar, i, idx
- real*16 :: pop,last
+ real*8 :: pop,last
dimension pop(rozmiar,21)
last=0.0
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)
include 'TEST.inc'
real*8 :: osobnik(20)
integer*4 :: i
- FunkcjaCeluB = 20 + -exp(-abs(WLONG-osobnik(1))) &
+ FunkcjaCeluB = 20 -exp(-abs(WLONG-osobnik(1))) &
& - exp(-abs(WSCP-osobnik(2))) &
& - exp(-abs(WELEC-osobnik(3))) &
& - exp(-abs(WBOND-osobnik(4))) &
integer :: stat
integer*4 :: status
character*100 :: wiersz,tmp
- !character*500 :: wiersze = ''
inquire(FILE=inpfn,EXIST=ex)
if (ex) then
status = 0
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="
+ read(tmp,'(I4)') maxgen
+ 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=')
tmp = wiersz(12:len_trim(wiersz))
- read(tmp,'(I)') banksize
+ read(tmp,'(I4)') banksize
call write2log("Bank size is set to "//tmp)
end select
select case(wiersz(1:7))
case('MAXMIN=','maxmin=')
tmp = wiersz(8:len_trim(wiersz))
- read(tmp,'(I)') maxminstep
+ read(tmp,'(I4)') maxminstep
if (maxminstep.gt.0) then
call write2log("ZSCORE weights minimalization set to "//tmp)
do_optima=.true.
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
if (delta.lt.mindelta) then
mindelta=delta
pozycja=i
- write(tmp,'(F7.5,X,I)') delta,pozycja
- call write2log("Delta is "//tmp)
+ write(tmp,'(F7.5,X,I4)') delta,pozycja
+ call write2log(" Delta is "//tmp)
endif
end do
write(ostate,'(I4)') generation
write(ostate,'(L2)') do_optima
write(ostate,'(L2)') do_ga
+ write(ostate,'(F7.5)') avrd
close(ostate)
end subroutine WriteState
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
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,w
+
+ 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 -----------------------------------------------------------------------
projects / unres.git / blobdiff