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