source/cluster/wham/src-old/probabl.F.org

   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       include "COMMON.NAMES"
  19       real*4 csingle(3,maxres2)
  20       double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
  21      &  eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
  22       double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
  23      &      ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
  24      &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
  25       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
  26       integer ires
  27       double precision qfree,sumprob,eini,efree,rmsdev,ehomology_constr,
  28      &      edfadis,edfator,edfanei,edfabet
  29       character*80 bxname
  30       character*2 licz1
  31       character*5 ctemper
  32       integer ilen
  33       external ilen
  34       real*4 Fdimless(maxconf)
  35       double precision energia(0:max_ene)
  36       do i=1,ncon
  37         list_conf(i)=i
  38       enddo
  39 c      do i=1,ncon
  40 c        write (iout,*) i,list_conf(i)
  41 c      enddo
  42 c      do i=1,ncon
  43 c        write(iout,*) "entrop before", entfac(i),i
  44 c      enddo
  45
  46 #ifdef MPI
  47       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
  48       call daread_ccoords(indstart(me),indend(me))
  49 #endif
  50 c      do i=1,ncon
  51 c        write(iout,*) "entrop after", entfac(i),i
  52 c      enddo
  53
  54 c      write (iout,*) "ncon",ncon
  55
  56       temper=1.0d0/(beta_h(ib)*1.987D-3)
  57 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
  58 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  59 c      quotl=1.0d0
  60 c      kfacl=1.0d0
  61 c      do l=1,5
  62 c        quotl1=quotl
  63 c        quotl=quotl*quot
  64 c        kfacl=kfacl*kfac
  65 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
  66 c      enddo
  67             if (rescale_mode.eq.1) then
  68               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  69               quotl=1.0d0
  70               kfacl=1.0d0
  71               do l=1,5
  72                 quotl1=quotl
  73                 quotl=quotl*quot
  74                 kfacl=kfacl*kfac
  75                 fT(l)=kfacl/(kfacl-1.0d0+quotl)
  76               enddo
  77             else if (rescale_mode.eq.2) then
  78               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  79               quotl=1.0d0
  80               do l=1,5
  81                 quotl=quotl*quot
  82                 fT(l)=1.12692801104297249644d0/
  83      &             dlog(dexp(quotl)+dexp(-quotl))
  84               enddo
  85 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
  86               call flush(iout)
  87             endif
  88
  89 #ifdef MPI
  90       do i=1,scount(me)
  91         ii=i+indstart(me)-1
  92 #else
  93       do i=1,ncon
  94         ii=i
  95 #endif
  96 c        write (iout,*) "i",i," ii",ii
  97         call flush(iout)
  98         if (ib.eq.1) then
  99           do j=1,nres
 100             do k=1,3
 101               c(k,j)=allcart(k,j,i)
 102               c(k,j+nres)=allcart(k,j+nres,i)
 103             enddo
 104           enddo
 105           do k=1,3
 106             c(k,nres+1)=c(k,1)
 107             c(k,nres+nres)=c(k,nres)
 108           enddo
 109           nss=nss_all(i)
 110           do j=1,nss
 111             ihpb(j)=ihpb_all(j,i)
 112             jhpb(j)=jhpb_all(j,i)
 113           enddo
 114           call int_from_cart1(.false.)
 115           call etotal(energia(0),fT)
 116           totfree(i)=energia(0)
 117 #ifdef DEBUG
 118           write (iout,*) "Conformation",i
 119           call enerprint(energia(0),ft)
 120       write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
 121      & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
 122       do ires=1,nres
 123         write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
 124      &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
 125      &    (c(j,ires+nres),j=1,3)
 126       enddo
 127
 128 c          call intout
 129           call flush(iout)
 130 #endif
 131           do k=1,max_ene
 132             enetb(k,i)=energia(k)
 133           enddo
 134         endif
 135         evdw=enetb(1,i)
 136 #ifdef SCP14
 137         evdw2_14=enetb(17,i)
 138         evdw2=enetb(2,i)+evdw2_14
 139 #else
 140         evdw2=enetb(2,i)
 141         evdw2_14=0.0d0
 142 #endif
 143 #ifdef SPLITELE
 144         ees=enetb(3,i)
 145         evdw1=enetb(16,i)
 146 #else
 147         ees=enetb(3,i)
 148         evdw1=0.0d0
 149 #endif
 150         ecorr=enetb(4,i)
 151         ecorr5=enetb(5,i)
 152         ecorr6=enetb(6,i)
 153 cc        if (wcorr6.eq.0) ecorr6=0.0d0
 154         eel_loc=enetb(7,i)
 155         eello_turn3=enetb(8,i)
 156         eello_turn4=enetb(9,i)
 157         eturn6=enetb(10,i)
 158         ebe=enetb(11,i)
 159         escloc=enetb(12,i)
 160         etors=enetb(13,i)
 161         etors_d=enetb(14,i)
 162         ehpb=enetb(15,i)
 163         estr=enetb(18,i)
 164         esccor=enetb(19,i)
 165         edihcnstr=enetb(20,i)
 166         ehomology_constr=enetb(21,i)
 167         edfadis=enetb(22,i)
 168         edfator=enetb(23,i)
 169         edfanei=enetb(24,i)
 170         edfabet=enetb(25,i)
 171 #ifdef SPLITELE
 172         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
 173      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 174      &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 175      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 176      &  +ft(2)*wturn3*eello_turn3
 177      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 178      &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 179      &  +wbond*estr+ehomology_constr+wdfa_dist*edfadis
 180      &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 181 #else
 182         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 183      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 184      &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 185      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 186      &  +ft(2)*wturn3*eello_turn3
 187      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 188      &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor+wdfa_dist*edfadis
 189      &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 190      &  +wbond*estr+ehomology_constr
 191 #endif
 192         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 193         totfree(i)=etot
 194 #ifdef DEBUG
 195
 196         write (iout,*) "etrop", i,ii,ib,
 197      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 198      &   entfac(ii),Fdimless(i)
 199 #endif
 200       enddo   ! i
 201 #ifdef MPI
 202       call MPI_Gatherv(Fdimless(1),scount(me),
 203      & MPI_REAL,Fdimless(1),
 204      & scount(0),idispl(0),MPI_REAL,Master,
 205      & MPI_COMM_WORLD, IERROR)
 206       call MPI_Gatherv(totfree(1),scount(me),
 207      & MPI_DOUBLE_PRECISION,totfree(1),
 208      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 209      & MPI_COMM_WORLD, IERROR)
 210       call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
 211      & MPI_DOUBLE_PRECISION,entfac(1),
 212      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 213      & MPI_COMM_WORLD, IERROR)
 214       if (me.eq.Master) then
 215 #endif
 216 #ifdef DEBUG
 217         write (iout,*) "The FDIMLESS array before sorting"
 218         do i=1,ncon
 219           write (iout,*) i,fdimless(i)
 220         enddo
 221 #endif
 222         call mysort1(ncon,Fdimless,list_conf)
 223 #ifdef DEBUG
 224         write (iout,*) "The FDIMLESS array after sorting"
 225         do i=1,ncon
 226           write (iout,*) i,list_conf(i),fdimless(i)
 227         enddo
 228 #endif
 229         do i=1,ncon
 230           totfree(i)=fdimless(i)
 231         enddo
 232         qfree=0.0d0
 233         do i=1,ncon
 234           qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
 235         enddo
 236 c        write (iout,*) "qfree",qfree
 237         nlist=1
 238         sumprob=0.0
 239         do i=1,min0(ncon,maxstr_proc)-1
 240           sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
 241 c#define DEBUG
 242 #ifdef DEBUG
 243           write (iout,*) 'i=',i,ib,beta_h(ib),
 244      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 245      &     totfree(list_conf(i)),
 246      &     -entfac(list_conf(i)),fdimless(i),sumprob
 247 #endif
 248 c#undef DEBUG
 249           if (sumprob.gt.prob_limit) goto 122
 250 c          if (sumprob.gt.1.00d0) goto 122
 251           nlist=nlist+1
 252         enddo
 253   122   continue
 254 #ifdef MPI
 255       endif
 256       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 257      &   IERROR)
 258       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 259      &   IERROR)
 260 c      do iproc=0,nprocs
 261 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 262 c     &   " indend",indend(iproc)
 263 c      enddo
 264       write (iout,*) "nlist",nlist
 265 #endif
 266       return
 267       end
 268 !--------------------------------------------------
 269       subroutine mysort1(n, x, ipermut)
 270       implicit none
 271       integer i,j,imax,ipm,n
 272       real x(n)
 273       integer ipermut(n)
 274       real xtemp
 275       do i=1,n
 276         xtemp=x(i)
 277         imax=i
 278         do j=i+1,n
 279           if (x(j).lt.xtemp) then
 280             imax=j
 281             xtemp=x(j)
 282           endif
 283         enddo
 284         x(imax)=x(i)
 285         x(i)=xtemp
 286         ipm=ipermut(imax)
 287         ipermut(imax)=ipermut(i)
 288         ipermut(i)=ipm
 289       enddo
 290       return
 291       end