source/cluster/wham/src/probabl.F

   1       subroutine probabl(ib,nlist,ncon,*)
   2 ! construct the conformational ensembles at REMD temperatures
   3       implicit none
   4       include "DIMENSIONS"
   5       include "sizesclu.dat"
   6 #ifdef MPI
   7       include "mpif.h"
   8       include "COMMON.MPI"
   9       integer ierror,errcode,status(MPI_STATUS_SIZE)
  10 #endif
  11       include "COMMON.IOUNITS"
  12       include "COMMON.FREE"
  13       include "COMMON.FFIELD"
  14       include "COMMON.INTERACT"
  15       include "COMMON.SBRIDGE"
  16       include "COMMON.CHAIN"
  17       include "COMMON.CLUSTER"
  18       real*4 csingle(3,maxres2)
  19       double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
  20      &  eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
  21       double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
  22      &      ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
  23      &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
  24       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
  25       double precision qfree,sumprob,eini,efree,rmsdev
  26       character*80 bxname
  27       character*2 licz1
  28       character*5 ctemper
  29       integer ilen
  30       external ilen
  31       real*4 Fdimless(maxconf)
  32       double precision energia(0:max_ene)
  33       do i=1,ncon
  34         list_conf(i)=i
  35       enddo
  36 c      do i=1,ncon
  37 c        write (iout,*) i,list_conf(i)
  38 c      enddo
  39 #ifdef MPI
  40       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
  41       call daread_ccoords(indstart(me),indend(me))
  42 #endif
  43 c      write (iout,*) "ncon",ncon
  44       temper=1.0d0/(beta_h(ib)*1.987D-3)
  45 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
  46 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  47 c      quotl=1.0d0
  48 c      kfacl=1.0d0
  49 c      do l=1,5
  50 c        quotl1=quotl
  51 c        quotl=quotl*quot
  52 c        kfacl=kfacl*kfac
  53 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
  54 c      enddo
  55             if (rescale_mode.eq.1) then
  56               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  57               quotl=1.0d0
  58               kfacl=1.0d0
  59               do l=1,5
  60                 quotl1=quotl
  61                 quotl=quotl*quot
  62                 kfacl=kfacl*kfac
  63                 fT(l)=kfacl/(kfacl-1.0d0+quotl)
  64               enddo
  65             else if (rescale_mode.eq.2) then
  66               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  67               quotl=1.0d0
  68               do l=1,5
  69                 quotl=quotl*quot
  70                 fT(l)=1.12692801104297249644d0/
  71      &             dlog(dexp(quotl)+dexp(-quotl))
  72               enddo
  73 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
  74               call flush(iout)
  75             endif
  76
  77 #ifdef MPI
  78       do i=1,scount(me)
  79         ii=i+indstart(me)-1
  80 #else
  81       do i=1,ncon
  82         ii=i
  83 #endif
  84 c        write (iout,*) "i",i," ii",ii
  85         call flush(iout)
  86         if (ib.eq.1) then
  87           do j=1,nres
  88             do k=1,3
  89               c(k,j)=allcart(k,j,i)
  90               c(k,j+nres)=allcart(k,j+nres,i)
  91             enddo
  92           enddo
  93           do k=1,3
  94             c(k,nres+1)=c(k,1)
  95             c(k,nres+nres)=c(k,nres)
  96           enddo
  97           nss=nss_all(i)
  98           do j=1,nss
  99             ihpb(j)=ihpb_all(j,i)
 100             jhpb(j)=jhpb_all(j,i)
 101           enddo
 102           call int_from_cart1(.false.)
 103           call etotal(energia(0),fT)
 104           totfree(i)=energia(0)
 105 #ifdef DEBUG
 106           write (iout,*) i," energia",(energia(j),j=0,21)
 107           call enerprint(energia(0),ft)
 108           call flush(iout)
 109 #endif
 110           do k=1,max_ene
 111             enetb(k,i)=energia(k)
 112           enddo
 113         endif
 114         evdw=enetb(1,i)
 115 #ifdef SCP14
 116         evdw2_14=enetb(17,i)
 117         evdw2=enetb(2,i)+evdw2_14
 118 #else
 119         evdw2=enetb(2,i)
 120         evdw2_14=0.0d0
 121 #endif
 122 #ifdef SPLITELE
 123         ees=enetb(3,i)
 124         evdw1=enetb(16,i)
 125 #else
 126         ees=enetb(3,i)
 127         evdw1=0.0d0
 128 #endif
 129         ecorr=enetb(4,i)
 130         ecorr5=enetb(5,i)
 131         ecorr6=enetb(6,i)
 132         eel_loc=enetb(7,i)
 133         eello_turn3=enetb(8,i)
 134         eello_turn4=enetb(9,i)
 135         eturn6=enetb(10,i)
 136         ebe=enetb(11,i)
 137         escloc=enetb(12,i)
 138         etors=enetb(13,i)
 139         etors_d=enetb(14,i)
 140         ehpb=enetb(15,i)
 141         estr=enetb(18,i)
 142         esccor=enetb(19,i)
 143         edihcnstr=enetb(20,i)
 144 #ifdef SPLITELE
 145         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
 146      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 147      &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 148      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 149      &  +ft(2)*wturn3*eello_turn3
 150      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 151      &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 152      &  +wbond*estr
 153 #else
 154         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 155      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 156      &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 157      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 158      &  +ft(2)*wturn3*eello_turn3
 159      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 160      &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 161      &  +wbond*estr
 162 #endif
 163         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 164         totfree(i)=etot
 165 #ifdef DEBUG
 166         write (iout,*) i,ii,ib,
 167      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 168      &   entfac(ii),Fdimless(i)
 169 #endif
 170       enddo   ! i
 171 #ifdef MPI
 172       call MPI_Gatherv(Fdimless(1),scount(me),
 173      & MPI_REAL,Fdimless(1),
 174      & scount(0),idispl(0),MPI_REAL,Master,
 175      & MPI_COMM_WORLD, IERROR)
 176       call MPI_Gatherv(totfree(1),scount(me),
 177      & MPI_DOUBLE_PRECISION,totfree(1),
 178      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 179      & MPI_COMM_WORLD, IERROR)
 180       call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
 181      & MPI_DOUBLE_PRECISION,entfac(1),
 182      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 183      & MPI_COMM_WORLD, IERROR)
 184       if (me.eq.Master) then
 185 #endif
 186 #ifdef DEBUG
 187         write (iout,*) "The FDIMLESS array before sorting"
 188         do i=1,ncon
 189           write (iout,*) i,fdimless(i)
 190         enddo
 191 #endif
 192         call mysort1(ncon,Fdimless,list_conf)
 193 #ifdef DEBUG
 194         write (iout,*) "The FDIMLESS array after sorting"
 195         do i=1,ncon
 196           write (iout,*) i,list_conf(i),fdimless(i)
 197         enddo
 198 #endif
 199         do i=1,ncon
 200           totfree(i)=fdimless(i)
 201         enddo
 202         qfree=0.0d0
 203         do i=1,ncon
 204           qfree=qfree+exp(-fdimless(i)+fdimless(1))
 205         enddo
 206 c        write (iout,*) "qfree",qfree
 207         nlist=1
 208         sumprob=0.0
 209         do i=1,min0(ncon,maxstr_proc)-1
 210           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
 211 #ifdef DEBUG
 212           write (iout,*) i,ib,beta_h(ib),
 213      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 214      &     totfree(list_conf(i)),
 215      &     -entfac(list_conf(i)),fdimless(i),sumprob
 216 #endif
 217           if (sumprob.gt.prob_limit) goto 122
 218 c          if (sumprob.gt.1.00d0) goto 122
 219           nlist=nlist+1
 220         enddo
 221   122   continue
 222 #ifdef MPI
 223       endif
 224       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 225      &   IERROR)
 226       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 227      &   IERROR)
 228 c      do iproc=0,nprocs
 229 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 230 c     &   " indend",indend(iproc)
 231 c      enddo
 232       write (iout,*) "nlist",nlist
 233 #endif
 234       return
 235       end
 236 !--------------------------------------------------
 237       subroutine mysort1(n, x, ipermut)
 238       implicit none
 239       integer i,j,imax,ipm,n
 240       real x(n)
 241       integer ipermut(n)
 242       real xtemp
 243       do i=1,n
 244         xtemp=x(i)
 245         imax=i
 246         do j=i+1,n
 247           if (x(j).lt.xtemp) then
 248             imax=j
 249             xtemp=x(j)
 250           endif
 251         enddo
 252         x(imax)=x(i)
 253         x(i)=xtemp
 254         ipm=ipermut(imax)
 255         ipermut(imax)=ipermut(i)
 256         ipermut(i)=ipm
 257       enddo
 258       return
 259       end