+++ /dev/null
- subroutine entmcm
-C Does modified entropic sampling in the space of minima.
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
-#ifdef MPL
- include 'COMMON.INFO'
-#endif
- include 'COMMON.GEO'
- include 'COMMON.CHAIN'
- include 'COMMON.MCM'
- include 'COMMON.MCE'
- include 'COMMON.CONTACTS'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.INTERACT'
- include 'COMMON.THREAD'
- include 'COMMON.NAMES'
- logical accepted,not_done,over,ovrtim,error,lprint
- integer MoveType,nbond
- integer conf_comp
- double precision RandOrPert
- double precision varia(maxvar),elowest,ehighest,eold
- double precision przes(3),obr(3,3)
- double precision varold(maxvar)
- logical non_conv
- double precision energia(0:n_ene),energia_ave(0:n_ene)
-C
-cd write (iout,*) 'print_mc=',print_mc
- WhatsUp=0
- maxtrial_iter=50
-c---------------------------------------------------------------------------
-C Initialize counters.
-c---------------------------------------------------------------------------
-C Total number of generated confs.
- ngen=0
-C Total number of moves. In general this won't be equal to the number of
-C attempted moves, because we may want to reject some "bad" confs just by
-C overlap check.
- nmove=0
-C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,...
-C motions.
- do i=1,nres
- nbond_move(i)=0
- enddo
-C Initialize total and accepted number of moves of various kind.
- do i=0,MaxMoveType
- moves(i)=0
- moves_acc(i)=0
- enddo
-C Total number of energy evaluations.
- neneval=0
- nfun=0
- indminn=-max_ene
- indmaxx=max_ene
- delte=0.5D0
- facee=1.0D0/(maxacc*delte)
- conste=dlog(facee)
-C Read entropy from previous simulations.
- if (ent_read) then
- read (ientin,*) indminn,indmaxx,emin,emax
- print *,'indminn=',indminn,' indmaxx=',indmaxx,' emin=',emin,
- & ' emax=',emax
- do i=-max_ene,max_ene
- entropy(i)=(emin+i*delte)*betbol
- enddo
- read (ientin,*) (ijunk,ejunk,entropy(i),i=indminn,indmaxx)
- indmin=indminn
- indmax=indmaxx
- write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
- & ' emin=',emin,' emax=',emax
- write (iout,'(/a)') 'Initial entropy'
- do i=indminn,indmaxx
- write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
- enddo
- endif ! ent_read
-C Read the pool of conformations
- call read_pool
-C----------------------------------------------------------------------------
-C Entropy-sampling simulations with continually updated entropy
-C Loop thru simulations
-C----------------------------------------------------------------------------
- DO ISWEEP=1,NSWEEP
-C----------------------------------------------------------------------------
-C Take a conformation from the pool
-C----------------------------------------------------------------------------
- if (npool.gt.0) then
- ii=iran_num(1,npool)
- do i=1,nvar
- varia(i)=xpool(i,ii)
- enddo
- write (iout,*) 'Took conformation',ii,' from the pool energy=',
- & epool(ii)
- call var_to_geom(nvar,varia)
-C Print internal coordinates of the initial conformation
- call intout
- else
- call gen_rand_conf(1,*20)
- endif
-C----------------------------------------------------------------------------
-C Compute and print initial energies.
-C----------------------------------------------------------------------------
- nsave=0
-#ifdef MPL
- if (MyID.eq.MasterID) then
- do i=1,nctasks
- nsave_part(i)=0
- enddo
- endif
-#endif
- Kwita=0
- WhatsUp=0
- write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
- write (iout,'(/80(1h*)/a)') 'Initial energies:'
- call chainbuild
- call etotal(energia(0))
- etot = energia(0)
- call enerprint(energia(0))
-C Minimize the energy of the first conformation.
- if (minim) then
- call geom_to_var(nvar,varia)
- call minimize(etot,varia,iretcode,nfun)
- call etotal(energia(0))
- etot = energia(0)
- write (iout,'(/80(1h*)/a/80(1h*))')
- & 'Results of the first energy minimization:'
- call enerprint(energia(0))
- endif
- if (refstr) then
- call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
- & obr,non_conv)
- rms=dsqrt(rms)
- call contact(.false.,ncont,icont,co)
- frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
- write (iout,'(a,f8.3,a,f8.3,a,f8.3)')
- & 'RMS deviation from the reference structure:',rms,
- & ' % of native contacts:',frac*100,' contact order:',co
- write (istat,'(i5,11(1pe14.5))') 0,
- & (energia(print_order(i)),i=1,nprint_ene),etot,rms,frac,co
- else
- write (istat,'(i5,9(1pe14.5))') 0,
- & (energia(print_order(i)),i=1,nprint_ene),etot
- endif
- close(istat)
- neneval=neneval+nfun+1
- if (.not. ent_read) then
-C Initialize the entropy array
- do i=-max_ene,max_ene
- emin=etot
-C Uncomment the line below for actual entropic sampling (start with uniform
-C energy distribution).
-c entropy(i)=0.0D0
-C Uncomment the line below for multicanonical sampling (start with Boltzmann
-C distribution).
- entropy(i)=(emin+i*delte)*betbol
- enddo
- emax=10000000.0D0
- emin=etot
- write (iout,'(/a)') 'Initial entropy'
- do i=indminn,indmaxx
- write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
- enddo
- endif ! ent_read
-#ifdef MPL
- call recv_stop_sig(Kwita)
- if (whatsup.eq.1) then
- call send_stop_sig(-2)
- not_done=.false.
- else if (whatsup.le.-2) then
- not_done=.false.
- else if (whatsup.eq.2) then
- not_done=.false.
- else
- not_done=.true.
- endif
-#else
- not_done = (iretcode.ne.11)
-#endif
- write (iout,'(/80(1h*)/20x,a/80(1h*))')
- & 'Enter Monte Carlo procedure.'
- close(igeom)
- call briefout(0,etot)
- do i=1,nvar
- varold(i)=varia(i)
- enddo
- eold=etot
- indeold=(eold-emin)/delte
- deix=eold-(emin+indeold*delte)
- dent=entropy(indeold+1)-entropy(indeold)
-cd write (iout,*) 'indeold=',indeold,' deix=',deix,' dent=',dent
-cd write (*,*) 'Processor',MyID,' indeold=',indeold,' deix=',deix,
-cd & ' dent=',dent
- sold=entropy(indeold)+(dent/delte)*deix
- elowest=etot
- write (iout,*) 'eold=',eold,' sold=',sold,' elowest=',etot
- write (*,*) 'Processor',MyID,' eold=',eold,' sold=',sold,
- & ' elowest=',etot
- if (minim) call zapis(varia,etot)
- nminima(1)=1.0D0
-C NACC is the counter for the accepted conformations of a given processor
- nacc=0
-C NACC_TOT counts the total number of accepted conformations
- nacc_tot=0
-#ifdef MPL
- if (MyID.eq.MasterID) then
- call receive_MCM_info
- else
- call send_MCM_info(2)
- endif
-#endif
- do iene=indminn,indmaxx
- nhist(iene)=0.0D0
- enddo
- do i=2,maxsave
- nminima(i)=0.0D0
- enddo
-C Main loop.
-c----------------------------------------------------------------------------
- elowest=1.0D10
- ehighest=-1.0D10
- it=0
- do while (not_done)
- it=it+1
- if (print_mc.gt.0) write (iout,'(80(1h*)/20x,a,i7)')
- & 'Beginning iteration #',it
-C Initialize local counter.
- ntrial=0 ! # of generated non-overlapping confs.
- noverlap=0 ! # of overlapping confs.
- accepted=.false.
- do while (.not. accepted .and. WhatsUp.eq.0 .and. Kwita.eq.0)
- ntrial=ntrial+1
-C Retrieve the angles of previously accepted conformation
- do j=1,nvar
- varia(j)=varold(j)
- enddo
-cd write (iout,'(a)') 'Old variables:'
-cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
- call var_to_geom(nvar,varia)
-C Rebuild the chain.
- call chainbuild
- MoveType=0
- nbond=0
- lprint=.true.
-C Decide whether to generate a random conformation or perturb the old one
- RandOrPert=ran_number(0.0D0,1.0D0)
- if (RandOrPert.gt.RanFract) then
- if (print_mc.gt.0)
- & write (iout,'(a)') 'Perturbation-generated conformation.'
- call perturb(error,lprint,MoveType,nbond,1.0D0)
- if (error) goto 20
- if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then
- write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=',
- & MoveType,' returned from PERTURB.'
- goto 20
- endif
- call chainbuild
- else
- MoveType=0
- moves(0)=moves(0)+1
- nstart_grow=iran_num(3,nres)
- if (print_mc.gt.0)
- & write (iout,'(2a,i3)') 'Random-generated conformation',
- & ' - chain regrown from residue',nstart_grow
- call gen_rand_conf(nstart_grow,*30)
- endif
- call geom_to_var(nvar,varia)
-cd write (iout,'(a)') 'New variables:'
-cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
- ngen=ngen+1
- if (print_mc.gt.0) write (iout,'(a,i5,a,i10,a,i10)')
- & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen
- if (print_mc.gt.0) write (*,'(a,i5,a,i10,a,i10)')
- & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen
- call etotal(energia(0))
- etot = energia(0)
-c call enerprint(energia(0))
-c write (iout,'(2(a,1pe14.5))') 'Etot=',Etot,' Elowest=',Elowest
- if (etot-elowest.gt.overlap_cut) then
- write (iout,'(a,i5,a,1pe14.5)') 'Iteration',it,
- & ' Overlap detected in the current conf.; energy is',etot
- neneval=neneval+1
- accepted=.false.
- noverlap=noverlap+1
- if (noverlap.gt.maxoverlap) then
- write (iout,'(a)') 'Too many overlapping confs.'
- goto 20
- endif
- else
- if (minim) then
- call minimize(etot,varia,iretcode,nfun)
-cd write (iout,'(a)') 'Variables after minimization:'
-cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
- call etotal(energia(0))
- etot = energia(0)
- neneval=neneval+nfun+1
- endif
- if (print_mc.gt.2) then
- write (iout,'(a)') 'Total energies of trial conf:'
- call enerprint(energia(0))
- else if (print_mc.eq.1) then
- write (iout,'(a,i6,a,1pe16.6)')
- & 'Trial conformation:',ngen,' energy:',etot
- endif
-C--------------------------------------------------------------------------
-C... Acceptance test
-C--------------------------------------------------------------------------
- accepted=.false.
- if (WhatsUp.eq.0)
- & call accepting(etot,eold,scur,sold,varia,varold,
- & accepted)
- if (accepted) then
- nacc=nacc+1
- nacc_tot=nacc_tot+1
- if (elowest.gt.etot) elowest=etot
- if (ehighest.lt.etot) ehighest=etot
- moves_acc(MoveType)=moves_acc(MoveType)+1
- if (MoveType.eq.1) then
- nbond_acc(nbond)=nbond_acc(nbond)+1
- endif
-C Check against conformation repetitions.
- irep=conf_comp(varia,etot)
-#if defined(AIX) || defined(PGI)
- open (istat,file=statname,position='append')
-#else
- open (istat,file=statname,access='append')
-#endif
- if (refstr) then
- call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,
- & przes,obr,non_conv)
- rms=dsqrt(rms)
- call contact(.false.,ncont,icont,co)
- frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
- if (print_mc.gt.0)
- & write (iout,'(a,f8.3,a,f8.3,a,f8.3)')
- & 'RMS deviation from the reference structure:',rms,
- & ' % of native contacts:',frac*100,' contact order:',co
- if (print_stat)
- & write (istat,'(i5,11(1pe14.5))') it,
- & (energia(print_order(i)),i=1,nprint_ene),etot,
- & rms,frac,co
- elseif (print_stat) then
- write (istat,'(i5,10(1pe14.5))') it,
- & (energia(print_order(i)),i=1,nprint_ene),etot
- endif
- close(istat)
- if (print_mc.gt.1)
- & call statprint(nacc,nfun,iretcode,etot,elowest)
-C Print internal coordinates.
- if (print_int) call briefout(nacc,etot)
-#ifdef MPL
- if (MyID.ne.MasterID) then
- call recv_stop_sig(Kwita)
-cd print *,'Processor:',MyID,' STOP=',Kwita
- if (irep.eq.0) then
- call send_MCM_info(2)
- else
- call send_MCM_info(1)
- endif
- endif
-#endif
-C Store the accepted conf. and its energy.
- eold=etot
- sold=scur
- do i=1,nvar
- varold(i)=varia(i)
- enddo
- if (irep.eq.0) then
- irep=nsave+1
-cd write (iout,*) 'Accepted conformation:'
-cd write (iout,*) (rad2deg*varia(i),i=1,nphi)
- if (minim) call zapis(varia,etot)
- do i=1,n_ene
- ener(i,nsave)=energia(i)
- enddo
- ener(n_ene+1,nsave)=etot
- ener(n_ene+2,nsave)=frac
- endif
- nminima(irep)=nminima(irep)+1.0D0
-c print *,'irep=',irep,' nminima=',nminima(irep)
-#ifdef MPL
- if (Kwita.eq.0) call recv_stop_sig(kwita)
-#endif
- endif ! accepted
- endif ! overlap
-#ifdef MPL
- if (MyID.eq.MasterID) then
- call receive_MCM_info
- if (nacc_tot.ge.maxacc) accepted=.true.
- endif
-#endif
- if (ntrial.gt.maxtrial_iter .and. npool.gt.0) then
-C Take a conformation from the pool
- ii=iran_num(1,npool)
- do i=1,nvar
- varia(i)=xpool(i,ii)
- enddo
- write (iout,*) 'Iteration',it,' max. # of trials exceeded.'
- write (iout,*)
- & 'Take conformation',ii,' from the pool energy=',epool(ii)
- if (print_mc.gt.2)
- & write (iout,'(10f8.3)') (rad2deg*varia(i),i=1,nvar)
- ntrial=0
- endif ! (ntrial.gt.maxtrial_iter .and. npool.gt.0)
- 30 continue
- enddo ! accepted
-#ifdef MPL
- if (MyID.eq.MasterID) then
- call receive_MCM_info
- endif
- if (Kwita.eq.0) call recv_stop_sig(kwita)
-#endif
- if (ovrtim()) WhatsUp=-1
-cd write (iout,*) 'WhatsUp=',WhatsUp,' Kwita=',Kwita
- not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0)
- & .and. (Kwita.eq.0)
-cd write (iout,*) 'not_done=',not_done
-#ifdef MPL
- if (Kwita.lt.0) then
- print *,'Processor',MyID,
- & ' has received STOP signal =',Kwita,' in EntSamp.'
-cd print *,'not_done=',not_done
- if (Kwita.lt.-1) WhatsUp=Kwita
- else if (nacc_tot.ge.maxacc) then
- print *,'Processor',MyID,' calls send_stop_sig,',
- & ' because a sufficient # of confs. have been collected.'
-cd print *,'not_done=',not_done
- call send_stop_sig(-1)
- else if (WhatsUp.eq.-1) then
- print *,'Processor',MyID,
- & ' calls send_stop_sig because of timeout.'
-cd print *,'not_done=',not_done
- call send_stop_sig(-2)
- endif
-#endif
- enddo ! not_done
-
-C-----------------------------------------------------------------
-C... Construct energy histogram & update entropy
-C-----------------------------------------------------------------
- go to 21
- 20 WhatsUp=-3
-#ifdef MPL
- write (iout,*) 'Processor',MyID,
- & ' is broadcasting ERROR-STOP signal.'
- write (*,*) 'Processor',MyID,
- & ' is broadcasting ERROR-STOP signal.'
- call send_stop_sig(-3)
-#endif
- 21 continue
-#ifdef MPL
- if (MyID.eq.MasterID) then
-c call receive_MCM_results
- call receive_energies
-#endif
- do i=1,nsave
- if (esave(i).lt.elowest) elowest=esave(i)
- if (esave(i).gt.ehighest) ehighest=esave(i)
- enddo
- write (iout,'(a,i10)') '# of accepted confs:',nacc_tot
- write (iout,'(a,f10.5,a,f10.5)') 'Lowest energy:',elowest,
- & ' Highest energy',ehighest
- if (isweep.eq.1 .and. .not.ent_read) then
- emin=elowest
- emax=ehighest
- write (iout,*) 'EMAX=',emax
- indminn=0
- indmaxx=(ehighest-emin)/delte
- indmin=indminn
- indmax=indmaxx
- do i=-max_ene,max_ene
- entropy(i)=(emin+i*delte)*betbol
- enddo
- ent_read=.true.
- else
- indmin=(elowest-emin)/delte
- indmax=(ehighest-emin)/delte
- if (indmin.lt.indminn) indminn=indmin
- if (indmax.gt.indmaxx) indmaxx=indmax
- endif
- write(iout,*)'indminn=',indminn,' indmaxx=',indmaxx
-C Construct energy histogram
- do i=1,nsave
- inde=(esave(i)-emin)/delte
- nhist(inde)=nhist(inde)+nminima(i)
- enddo
-C Update entropy (density of states)
- do i=indmin,indmax
- if (nhist(i).gt.0) then
- entropy(i)=entropy(i)+dlog(nhist(i)+0.0D0)
- endif
- enddo
-Cd do i=indmaxx+1
-Cd entropy(i)=1.0D+10
-Cd enddo
- write (iout,'(/80(1h*)/a,i2/80(1h*)/)')
- & 'End of macroiteration',isweep
- write (iout,'(a,f10.5,a,f10.5)') 'Elowest=',elowest,
- & ' Ehighest=',ehighest
- write (iout,'(a)') 'Frequecies of minima'
- do i=1,nsave
- write (iout,'(i5,f5.0,f10.5)') i,nminima(i),esave(i)
- enddo
- write (iout,'(/a)') 'Energy histogram'
- do i=indminn,indmaxx
- write (iout,'(i5,2f10.5)') i,emin+i*delte,nhist(i)
- enddo
- write (iout,'(/a)') 'Entropy'
- do i=indminn,indmaxx
- write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
- enddo
-C-----------------------------------------------------------------
-C... End of energy histogram construction
-C-----------------------------------------------------------------
-#ifdef MPL
- entropy(-max_ene-4)=dfloat(indminn)
- entropy(-max_ene-3)=dfloat(indmaxx)
- entropy(-max_ene-2)=emin
- entropy(-max_ene-1)=emax
- call send_MCM_update
-cd print *,entname,ientout
- open (ientout,file=entname,status='unknown')
- write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax
- do i=indminn,indmaxx
- write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i)
- enddo
- close(ientout)
- else
- write (iout,'(a)') 'Frequecies of minima'
- do i=1,nsave
- write (iout,'(i5,f5.0,f10.5)') i,nminima(i),esave(i)
- enddo
-c call send_MCM_results
- call send_energies
- call receive_MCM_update
- indminn=entropy(-max_ene-4)
- indmaxx=entropy(-max_ene-3)
- emin=entropy(-max_ene-2)
- emax=entropy(-max_ene-1)
- write (iout,*) 'Received from master:'
- write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
- & ' emin=',emin,' emax=',emax
- write (iout,'(/a)') 'Entropy'
- do i=indminn,indmaxx
- write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
- enddo
- endif
- if (WhatsUp.lt.-1) return
-#else
- if (ovrtim() .or. WhatsUp.lt.0) return
-#endif
-
- write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:'
- call statprint(nacc,nfun,iretcode,etot,elowest)
- write (iout,'(a)')
- & 'Statistics of multiple-bond motions. Total motions:'
- write (iout,'(16i5)') (nbond_move(i),i=1,Nbm)
- write (iout,'(a)') 'Accepted motions:'
- write (iout,'(16i5)') (nbond_acc(i),i=1,Nbm)
- write (iout,'(a,i10)') 'Number of chain regrowths:',nregrow
- write (iout,'(a,i10)') 'Accepted chain regrowths:',nregrow_acc
-
-C---------------------------------------------------------------------------
- ENDDO ! ISWEEP
-C---------------------------------------------------------------------------
-
- runtime=tcpu()
-
- if (isweep.eq.nsweep .and. it.ge.maxacc)
- &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.'
- return
- end
-c------------------------------------------------------------------------------
- subroutine accepting(ecur,eold,scur,sold,x,xold,accepted)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.MCM'
- include 'COMMON.MCE'
- include 'COMMON.IOUNITS'
- include 'COMMON.VAR'
-#ifdef MPL
- include 'COMMON.INFO'
-#endif
- include 'COMMON.GEO'
- double precision ecur,eold,xx,ran_number,bol
- double precision x(maxvar),xold(maxvar)
- double precision tole /1.0D-1/, tola /5.0D0/
- logical accepted
-C Check if the conformation is similar.
-cd write (iout,*) 'Enter ACCEPTING'
-cd write (iout,*) 'Old PHI angles:'
-cd write (iout,*) (rad2deg*xold(i),i=1,nphi)
-cd write (iout,*) 'Current angles'
-cd write (iout,*) (rad2deg*x(i),i=1,nphi)
-cd ddif=dif_ang(nphi,x,xold)
-cd write (iout,*) 'Angle norm:',ddif
-cd write (iout,*) 'ecur=',ecur,' emax=',emax
- if (ecur.gt.emax) then
- accepted=.false.
- if (print_mc.gt.0)
- & write (iout,'(a)') 'Conformation rejected as too high in energy'
- return
- else if (dabs(ecur-eold).lt.tole .and.
- & dif_ang(nphi,x,xold).lt.tola) then
- accepted=.false.
- if (print_mc.gt.0)
- & write (iout,'(a)') 'Conformation rejected as too similar'
- return
- endif
-C Else evaluate the entropy of the conf and compare it with that of the previous
-C one.
- indecur=(ecur-emin)/delte
- if (iabs(indecur).gt.max_ene) then
- write (iout,'(a,2i5)')
- & 'Accepting: Index out of range:',indecur
- scur=1000.0D0
- else if (indecur.eq.indmaxx) then
- scur=entropy(indecur)
- if (print_mc.gt.0) write (iout,*)'Energy boundary reached',
- & indmaxx,indecur,entropy(indecur)
- else
- deix=ecur-(emin+indecur*delte)
- dent=entropy(indecur+1)-entropy(indecur)
- scur=entropy(indecur)+(dent/delte)*deix
- endif
-cd print *,'Processor',MyID,' ecur=',ecur,' indecur=',indecur,
-cd & ' scur=',scur,' eold=',eold,' sold=',sold
-cd print *,'deix=',deix,' dent=',dent,' delte=',delte
- if (print_mc.gt.1) then
- write(iout,*)'ecur=',ecur,' indecur=',indecur,' scur=',scur
- write(iout,*)'eold=',eold,' sold=',sold
- endif
- if (scur.le.sold) then
- accepted=.true.
- else
-C Else carry out acceptance test
- xx=ran_number(0.0D0,1.0D0)
- xxh=scur-sold
- if (xxh.gt.50.0D0) then
- bol=0.0D0
- else
- bol=exp(-xxh)
- endif
- if (bol.gt.xx) then
- accepted=.true.
- if (print_mc.gt.0) write (iout,'(a)')
- & 'Conformation accepted.'
- else
- accepted=.false.
- if (print_mc.gt.0) write (iout,'(a)')
- & 'Conformation rejected.'
- endif
- endif
- return
- end
-c-----------------------------------------------------------------------------
- subroutine read_pool
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.GEO'
- include 'COMMON.MCM'
- include 'COMMON.MCE'
- include 'COMMON.VAR'
- double precision varia(maxvar)
- print '(a)','Call READ_POOL'
- do npool=1,max_pool
- print *,'i=',i
- read (intin,'(i5,f10.5)',end=10,err=10) iconf,epool(npool)
- if (epool(npool).eq.0.0D0) goto 10
- call read_angles(intin,*10)
- call geom_to_var(nvar,xpool(1,npool))
- enddo
- goto 11
- 10 npool=npool-1
- 11 write (iout,'(a,i5)') 'Number of pool conformations:',npool
- if (print_mc.gt.2) then
- do i=1,npool
- write (iout,'(a,i5,a,1pe14.5)') 'Pool conformation',i,' energy',
- & epool(i)
- write (iout,'(10f8.3)') (rad2deg*xpool(j,i),j=1,nvar)
- enddo
- endif ! (print_mc.gt.2)
- return
- end
projects / unres.git / blobdiff