+++ /dev/null
- 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"
- real*4 csingle(3,maxres2)
- double precision fT(6),fTprim(6),fTbis(6),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,
- & evdw_t
- integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
- double precision qfree,sumprob,eini,efree,rmsdev
- 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
-#ifdef MPI
- write (iout,*) me," indstart",indstart(me)," indend",indend(me)
- call daread_ccoords(indstart(me),indend(me))
-#endif
-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
-#if defined(FUNCTH)
- ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
- & 320.0d0
- ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
- ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
- & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
-#elif defined(FUNCT)
- fT(6)=betaT/T0
- ftprim(6)=1.0d0/T0
- ftbis(6)=0.0d0
-#else
- fT(6)=1.0d0
- ftprim(6)=0.0d0
- ftbis(6)=0.0d0
-#endif
-
- 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
- call flush(iout)
-#if defined(FUNCTH)
- ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
- & 320.0d0
- ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
- ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
- & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
-#elif defined(FUNCT)
- fT(6)=betaT/T0
- ftprim(6)=1.0d0/T0
- ftbis(6)=0.0d0
-#else
- fT(6)=1.0d0
- ftprim(6)=0.0d0
- ftbis(6)=0.0d0
-#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
- 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)
-c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
-c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
-c call enerprint(energia(0),fT)
-c call pdbout(totfree(i),16,i)
-#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
- write (iout,*) "etot", etot
- write (iout,*) "ft(6)", ft(6)
-#endif
- do k=1,max_ene
- enetb(k,i)=energia(k)
- enddo
- endif
- evdw=enetb(1,i)
- write (iout,*) evdw
- etot=energia(0)
-#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)
- 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)
-c#ifdef SPLITELE
-c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
-c &ft(1)*welec*ees+wvdwpp*evdw1
-c & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-c & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
-c & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
-c & +ft(2)*wturn3*eello_turn3
-c & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
-c & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-c & +wbond*estr
-c#else
-c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*(ees+evdw1)
-c & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-c & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
-c & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
-c & +ft(2)*wturn3*eello_turn3
-c & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
-c & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-c & +wbond*estr
-c#endif
-#ifdef DEBUG
- write (iout,*) "etot2", etot
- write (iout,*) "evdw", wsc, evdw,evdw_t
- write (iout,*) "evdw2", wscp, evdw2
- write (iout,*) "welec", ft(1),welec,ees
- write (iout,*) "evdw1", wvdwpp,evdw1
- write (iout,*) "ebe" ebe,wang
-#endif
- Fdimless(i)=beta_h(ib)*etot+entfac(ii)
- totfree(i)=etot
-#ifdef DEBUG
- write (iout,*) "fdim calc", 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+exp(-fdimless(i)+fdimless(1))
- write (iout,*) "fdimless", fdimless(i)
- enddo
- write (iout,*) "qfree",qfree
- nlist=1
- sumprob=0.0
- write (iout,*) "ncon", ncon,maxstr_proc
- do i=1,min0(ncon,maxstr_proc)-1
- sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
-#ifdef DEBUG
- write (iout,*) 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
- 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
projects / unres.git / blobdiff