X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fmaxlik%2Fsrc_CSA%2Fmaxlik-opt-tmscore.f;fp=source%2Fmaxlik%2Fsrc_CSA%2Fmaxlik-opt-tmscore.f;h=0000000000000000000000000000000000000000;hp=cbcbcc7334e162670614393994a768763abdee44;hb=94c9f54ff76d22351c0cd2f1b01e809515163940;hpb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a diff --git a/source/maxlik/src_CSA/maxlik-opt-tmscore.f b/source/maxlik/src_CSA/maxlik-opt-tmscore.f deleted file mode 100644 index cbcbcc7..0000000 --- a/source/maxlik/src_CSA/maxlik-opt-tmscore.f +++ /dev/null @@ -1,200 +0,0 @@ - implicit none - include "DIMENSIONS" - include "COMMON.CALC" - integer i,j,k,l,ii,nf,n,uiparm(1) - double precision x(maxene) - double precision rmsave(maxT),fdum,rjunk - external fdum,funclik - double precision quot,quotl,f,T0 /300.0d0/ - character*8 ename(maxene) - common /names/ ename -c print *,"start" - read(1,*) nene,sigma2,temper(1) - nT = 1 - write (2,*) "nene",nene," nT",nT," sigma",sigma2 - read(1,*) (ename(i),i=1,nene) - read(1,*) (weight(i),i=1,nene) -c read(1,*) (iweight(i),i=1,nene) - read(1,*) (mask(i),i=1,nene) -c read(1,*) (temper(i),i=1,nT) - i=0 - do -c print *,"i=",i - read(1,*,end=10,err=10) ii,(enetb(j,i+1),j=1,nene),ener0(i+1), - & rmstab(i+1),rjunk,rjunk,rjunk,qtab(i+1) - i=i+1 - enddo - 10 continue - nconf=i - do i=1,nconf - entfac(i)=0.0d0 - enddo - write (2,*) "nconf",nconf - write (2,'(i5,2x,a4,f10.5,2i5)') - & (i,ename(i),weight(i),iweight(i),mask(i),i=1,nene) - sigma2=sigma2*sigma2 -c Transfer weights to variables - call w2x(n,x) - call funclik(n,x,nf,f,uiparm,rmsave,fdum) - do i=1,nconf - write (2,'(i5,2e15.5)') i,ener0(i),ener(i) - enddo - write (2,*) "rmsave",(rmsave(i),i=1,nT),"f",f - call minsumsl(n,x,f) - write (2,*) "n",n," x",(x(i),i=1,n) - write (2,'(i5,2x,a4,f10.5,i5)') - & (j,ename(j),weight(j),iweight(j),j=1,nene) - write (2,*) "f",f - call funclik(n,x,nf,f,uiparm,rmsave,fdum) - write (2,*) "rmsave",(rmsave(i),i=1,nT),"f",f - -c do i=10,30 -c do k=10,30 -c weight(6)=0.1d0*i -c weight(1)=0.1d0*k -c write (2,'(i5,2x,a4,f10.5,i5)') -c & (j,ename(j),weight(j),iweight(j),j=1,nene) -c call funclik(nene,weight,nf,f,uiparm,rmsave,fdum) -c write (2,*) "f",f -c enddo -c enddo - stop - end -c------------------------------------------------------------------------------- - subroutine funclik(n,x,nf,f,uiparm,rmsave,ufparm) - implicit none - include "DIMENSIONS" - include "COMMON.CALC" - character*8 ename(maxene) - common /names/ ename - integer n,nf - double precision f - double precision x(n) - integer uiparm - double precision ufparm - external ufparm - double precision ww(maxene),sumlik(maxT),rmsave(maxT) - integer it,i,j - double precision beta,over,boltz,sumQ,emin,ee, - & sumover - call x2w(n,x) - f=0.0d0 - do iT=1,nT - do i=1,nene - ww(i)=weight(i) - enddo - write (2,*) "iT",iT," temper",temper(iT)," beta",beta - write (2,'(i5,2x,a4,2f10.5,i5)') -c write (2,'(i5,2x,a4,2f10.5,i5,f10.5)') -c & (i,ename(i),weight(i),ww(i),iweight(i),ft(iweight(i),iT), - & (i,ename(i),weight(i),ww(i),iweight(i), - & i=21,20+n) - beta=1.0d0/(temper(iT)*1.987D-3) -c write (2,*) "beta",beta - emin=1.0d10 - do i=1,nconf - ener(i)=0.0d0 - do j=1,nene - ener(i)=ener(i)+ww(j)*enetb(j,i) - enddo - ee = ener(i)-entfac(i)/beta - if (ee.lt.emin) emin=ee - enddo - rmsave(it)=0.0d0 - sumlik(it)=0.0d0 - sumQ=0.0d0 - sumover=0.0d0 - do i=1,nconf -crms over=dexp(-0.5d0*rmstab(i)**2/sigma2) - over=dexp(-0.5d0*(1-qtab(i))**2/sigma2) -c if (temper(iT).gt.340.0d0) over=1.0d0-over - sumover=sumover+over - boltz=-beta*(ener(i)-emin)+entfac(i) -c write (2,*) i,ener(i),entfac(i),rmstab(i),over,boltz, -c & dexp(boltz) - sumQ=sumQ+dexp(boltz) -crms rmsave(iT)=rmsave(iT)+rmstab(i)*dexp(boltz) - rmsave(iT)=rmsave(iT)+(1-qtab(i))*dexp(boltz) - sumlik(iT)=sumlik(iT)+over*boltz - enddo - sumlik(it)=sumlik(iT)-dlog(sumQ)*sumover - rmsave(iT)=rmsave(iT)/sumQ - write (2,*) iT,temper(iT),rmsave(iT),sumlik(iT),sumQ,sumover -c write (2,*) iT,temper(iT),rmsave(iT),sumlik(iT),sumQ,sumover - f=f-sumlik(iT) - enddo - return - end -c------------------------------------------------------------------------------- - subroutine grad(n,x,nf,g,uiparm,urparm,ufparm) - implicit none - integer n,nf,uiparm(1) - double precision x(n),g(n),urparm(1),ufparm - external ufparm - integer i - double precision xi,fplus,fminus,delta/1.0d-9/,delta2/2.0d-9/ - do i=1,n - xi=x(i) - x(i)=xi+delta - call funclik(n,x,nf,fplus,uiparm,urparm,ufparm) - x(i)=xi-delta - call funclik(n,x,nf,fminus,uiparm,urparm,ufparm) - g(i)=(fplus-fminus)/delta2 -c write(2,*) i,fplus,fminus,g(i) - enddo - return - end -c------------------------------------------------------------------------------- - double precision function fdum() - fdum=0.0d0 - return - end -c------------------------------------------------------------------------------- - logical function stopx(idum) - integer idum - stopx=.false. - return - end -c------------------------------------------------------------------------------- - subroutine x2w(n,x) - include "DIMENSIONS" - include "COMMON.CALC" - integer n,i,ii - double precision x(n) - double precision fabs - ii=0 - do i=1,nene - if (mask(i).gt.0) then - ii=ii+1 - weight(i)=fabs(x(ii)) - endif - enddo - return - end -c------------------------------------------------------------------------------- - subroutine w2x(n,x) - include "DIMENSIONS" - include "COMMON.CALC" - integer n,i,ii - double precision x(maxene) - ii=0 - do i=1,nene - if (mask(i).gt.0) then - ii=ii+1 - x(ii)=weight(i) - endif - enddo - n=ii - return - end -c------------------------------------------------------------------------------- - double precision function fabs(x) - double precision x - double precision a /100.0d0/ - if (dabs(x).gt.1.0d-4) then - fabs = dabs(x) - else - fabs = dlog(dexp(a*x)+dexp(-a*x))/a - endif - return - end