subroutine probabl(ib,nlist,ncon,*) ! construct the conformational ensembles at REMD temperatures implicit none include "DIMENSIONS" include "sizesclu.dat" #ifdef MPI include "mpif.h" include "COMMON.MPI" integer ierror,errcode,status(MPI_STATUS_SIZE) #endif include "COMMON.IOUNITS" include "COMMON.FREE" include "COMMON.FFIELD" include "COMMON.INTERACT" include "COMMON.SBRIDGE" include "COMMON.CHAIN" include "COMMON.CLUSTER" include "COMMON.NAMES" real*4 csingle(3,maxres2) double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl, & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/ double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc, & ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3, & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon integer ires double precision qfree,sumprob,eini,efree,rmsdev,ehomology_constr, & edfadis,edfator,edfanei,edfabet character*80 bxname character*2 licz1 character*5 ctemper integer ilen external ilen real*4 Fdimless(maxconf) double precision energia(0:max_ene) do i=1,ncon list_conf(i)=i enddo c do i=1,ncon c write (iout,*) i,list_conf(i) c enddo c do i=1,ncon c write(iout,*) "entrop before", entfac(i),i c enddo #ifdef MPI write (iout,*) me," indstart",indstart(me)," indend",indend(me) call daread_ccoords(indstart(me),indend(me)) #endif c do i=1,ncon c write(iout,*) "entrop after", entfac(i),i c enddo c write (iout,*) "ncon",ncon temper=1.0d0/(beta_h(ib)*1.987D-3) c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper c quot=1.0d0/(T0*beta_h(ib)*1.987D-3) c quotl=1.0d0 c kfacl=1.0d0 c do l=1,5 c quotl1=quotl c quotl=quotl*quot c kfacl=kfacl*kfac c fT(l)=kfacl/(kfacl-1.0d0+quotl) c enddo if (rescale_mode.eq.1) then quot=1.0d0/(T0*beta_h(ib)*1.987D-3) quotl=1.0d0 kfacl=1.0d0 do l=1,5 quotl1=quotl quotl=quotl*quot kfacl=kfacl*kfac fT(l)=kfacl/(kfacl-1.0d0+quotl) enddo else if (rescale_mode.eq.2) then quot=1.0d0/(T0*beta_h(ib)*1.987D-3) quotl=1.0d0 do l=1,5 quotl=quotl*quot fT(l)=1.12692801104297249644d0/ & dlog(dexp(quotl)+dexp(-quotl)) enddo c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft c#ifdef AIX c call flush_(iout) c#else c call flush(iout) c#endif endif #ifdef MPI do i=1,scount(me) ii=i+indstart(me)-1 #else do i=1,ncon ii=i #endif c write (iout,*) "i",i," ii",ii c call flush(iout) if (ib.eq.1) then do j=1,nres do k=1,3 c(k,j)=allcart(k,j,i) c(k,j+nres)=allcart(k,j+nres,i) enddo enddo do k=1,3 c(k,nres+1)=c(k,1) c(k,nres+nres)=c(k,nres) enddo nss=nss_all(i) do j=1,nss ihpb(j)=ihpb_all(j,i) jhpb(j)=jhpb_all(j,i) enddo call int_from_cart1(.false.) call etotal(energia(0),fT) totfree(i)=energia(0) #ifdef DEBUG write (iout,*) "Conformation",i call enerprint(energia(0),ft) write (iout,'(a,3(3x,a5),5x,3(3x,a5))') & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)" do ires=1,nres write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') & restyp(itype(ires)),ires,(c(j,ires),j=1,3), & (c(j,ires+nres),j=1,3) enddo c call intout c call flush(iout) #endif do k=1,max_ene enetb(k,i)=energia(k) enddo endif evdw=enetb(1,i) #ifdef SCP14 evdw2_14=enetb(17,i) evdw2=enetb(2,i)+evdw2_14 #else evdw2=enetb(2,i) evdw2_14=0.0d0 #endif #ifdef SPLITELE ees=enetb(3,i) evdw1=enetb(16,i) #else ees=enetb(3,i) evdw1=0.0d0 #endif ecorr=enetb(4,i) ecorr5=enetb(5,i) ecorr6=enetb(6,i) cc if (wcorr6.eq.0) ecorr6=0.0d0 eel_loc=enetb(7,i) eello_turn3=enetb(8,i) eello_turn4=enetb(9,i) eturn6=enetb(10,i) ebe=enetb(11,i) escloc=enetb(12,i) etors=enetb(13,i) etors_d=enetb(14,i) ehpb=enetb(15,i) estr=enetb(18,i) esccor=enetb(19,i) edihcnstr=enetb(20,i) ehomology_constr=enetb(21,i) edfadis=enetb(22,i) edfator=enetb(23,i) edfanei=enetb(24,i) edfabet=enetb(25,i) #ifdef SPLITELE etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor & +wbond*estr+ehomology_constr+wdfa_dist*edfadis & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet #else etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1) & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor+wdfa_dist*edfadis & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet & +wbond*estr+ehomology_constr #endif Fdimless(i)=beta_h(ib)*etot+entfac(ii) totfree(i)=etot #ifdef DEBUG write (iout,*) "etrop", i,ii,ib, & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i), & entfac(ii),Fdimless(i) #endif enddo ! i #ifdef MPI call MPI_Gatherv(Fdimless(1),scount(me), & MPI_REAL,Fdimless(1), & scount(0),idispl(0),MPI_REAL,Master, & MPI_COMM_WORLD, IERROR) call MPI_Gatherv(totfree(1),scount(me), & MPI_DOUBLE_PRECISION,totfree(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) call MPI_Gatherv(entfac(indstart(me)+1),scount(me), & MPI_DOUBLE_PRECISION,entfac(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) if (me.eq.Master) then #endif #ifdef DEBUG write (iout,*) "The FDIMLESS array before sorting" do i=1,ncon write (iout,*) i,fdimless(i) enddo #endif call mysort1(ncon,Fdimless,list_conf) #ifdef DEBUG write (iout,*) "The FDIMLESS array after sorting" do i=1,ncon write (iout,*) i,list_conf(i),fdimless(i) enddo #endif do i=1,ncon totfree(i)=fdimless(i) enddo qfree=0.0d0 do i=1,ncon qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1))) enddo c write (iout,*) "qfree",qfree nlist=1 sumprob=0.0 do i=1,min0(ncon,maxstr_proc)-1 sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree c#define DEBUG #ifdef DEBUG write (iout,*) 'i=',i,ib,beta_h(ib), & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i), & totfree(list_conf(i)), & -entfac(list_conf(i)),fdimless(i),sumprob #endif c#undef DEBUG if (sumprob.gt.prob_limit) goto 122 c if (sumprob.gt.1.00d0) goto 122 nlist=nlist+1 enddo 122 continue #ifdef MPI endif call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD, & IERROR) call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD, & IERROR) c do iproc=0,nprocs c write (iout,*) "iproc",iproc," indstart",indstart(iproc), c & " indend",indend(iproc) c enddo write (iout,*) "nlist",nlist #endif return end !-------------------------------------------------- subroutine mysort1(n, x, ipermut) implicit none integer i,j,imax,ipm,n real x(n) integer ipermut(n) real xtemp do i=1,n xtemp=x(i) imax=i do j=i+1,n if (x(j).lt.xtemp) then imax=j xtemp=x(j) endif enddo x(imax)=x(i) x(i)=xtemp ipm=ipermut(imax) ipermut(imax)=ipermut(i) ipermut(i)=ipm enddo return end