source/cluster/wham/src-new/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 c#ifdef AIX
  87 c      call flush_(iout)
  88 c#else
  89 c      call flush(iout)
  90 c#endif
  91             endif
  92
  93 #ifdef MPI
  94       do i=1,scount(me)
  95         ii=i+indstart(me)-1
  96 #else
  97       do i=1,ncon
  98         ii=i
  99 #endif
 100 c        write (iout,*) "i",i," ii",ii
 101 c        call flush(iout)
 102         if (ib.eq.1) then
 103           do j=1,nres
 104             do k=1,3
 105               c(k,j)=allcart(k,j,i)
 106               c(k,j+nres)=allcart(k,j+nres,i)
 107             enddo
 108           enddo
 109           do k=1,3
 110             c(k,nres+1)=c(k,1)
 111             c(k,nres+nres)=c(k,nres)
 112           enddo
 113           nss=nss_all(i)
 114           do j=1,nss
 115             ihpb(j)=ihpb_all(j,i)
 116             jhpb(j)=jhpb_all(j,i)
 117           enddo
 118           call int_from_cart1(.false.)
 119           call etotal(energia(0),fT)
 120           totfree(i)=energia(0)
 121 #ifdef DEBUG
 122           write (iout,*) "Conformation",i
 123           call enerprint(energia(0),ft)
 124       write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
 125      & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
 126       do ires=1,nres
 127         write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
 128      &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
 129      &    (c(j,ires+nres),j=1,3)
 130       enddo
 131
 132 c          call intout
 133 c          call flush(iout)
 134 #endif
 135           do k=1,max_ene
 136             enetb(k,i)=energia(k)
 137           enddo
 138         endif
 139         evdw=enetb(1,i)
 140 #ifdef SCP14
 141         evdw2_14=enetb(17,i)
 142         evdw2=enetb(2,i)+evdw2_14
 143 #else
 144         evdw2=enetb(2,i)
 145         evdw2_14=0.0d0
 146 #endif
 147 #ifdef SPLITELE
 148         ees=enetb(3,i)
 149         evdw1=enetb(16,i)
 150 #else
 151         ees=enetb(3,i)
 152         evdw1=0.0d0
 153 #endif
 154         ecorr=enetb(4,i)
 155         ecorr5=enetb(5,i)
 156         ecorr6=enetb(6,i)
 157 cc        if (wcorr6.eq.0) ecorr6=0.0d0
 158         eel_loc=enetb(7,i)
 159         eello_turn3=enetb(8,i)
 160         eello_turn4=enetb(9,i)
 161         eturn6=enetb(10,i)
 162         ebe=enetb(11,i)
 163         escloc=enetb(12,i)
 164         etors=enetb(13,i)
 165         etors_d=enetb(14,i)
 166         ehpb=enetb(15,i)
 167         estr=enetb(18,i)
 168         esccor=enetb(19,i)
 169         edihcnstr=enetb(20,i)
 170         ehomology_constr=enetb(21,i)
 171         edfadis=enetb(22,i)
 172         edfator=enetb(23,i)
 173         edfanei=enetb(24,i)
 174         edfabet=enetb(25,i)
 175 #ifdef SPLITELE
 176         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
 177      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 178      &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 179      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 180      &  +ft(2)*wturn3*eello_turn3
 181      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 182      &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 183      &  +wbond*estr+ehomology_constr+wdfa_dist*edfadis
 184      &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 185 #else
 186         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 187      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 188      &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 189      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 190      &  +ft(2)*wturn3*eello_turn3
 191      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 192      &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor+wdfa_dist*edfadis
 193      &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 194      &  +wbond*estr+ehomology_constr
 195 #endif
 196         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 197         totfree(i)=etot
 198 #ifdef DEBUG
 199
 200         write (iout,*) "etrop", i,ii,ib,
 201      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 202      &   entfac(ii),Fdimless(i)
 203 #endif
 204       enddo   ! i
 205 #ifdef MPI
 206       call MPI_Gatherv(Fdimless(1),scount(me),
 207      & MPI_REAL,Fdimless(1),
 208      & scount(0),idispl(0),MPI_REAL,Master,
 209      & MPI_COMM_WORLD, IERROR)
 210       call MPI_Gatherv(totfree(1),scount(me),
 211      & MPI_DOUBLE_PRECISION,totfree(1),
 212      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 213      & MPI_COMM_WORLD, IERROR)
 214       call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
 215      & MPI_DOUBLE_PRECISION,entfac(1),
 216      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 217      & MPI_COMM_WORLD, IERROR)
 218       if (me.eq.Master) then
 219 #endif
 220 #ifdef DEBUG
 221         write (iout,*) "The FDIMLESS array before sorting"
 222         do i=1,ncon
 223           write (iout,*) i,fdimless(i)
 224         enddo
 225 #endif
 226         call mysort1(ncon,Fdimless,list_conf)
 227 #ifdef DEBUG
 228         write (iout,*) "The FDIMLESS array after sorting"
 229         do i=1,ncon
 230           write (iout,*) i,list_conf(i),fdimless(i)
 231         enddo
 232 #endif
 233         do i=1,ncon
 234           totfree(i)=fdimless(i)
 235         enddo
 236         qfree=0.0d0
 237         do i=1,ncon
 238           qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
 239         enddo
 240 c        write (iout,*) "qfree",qfree
 241         nlist=1
 242         sumprob=0.0
 243         do i=1,min0(ncon,maxstr_proc)-1
 244           sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
 245 c#define DEBUG
 246 #ifdef DEBUG
 247           write (iout,*) 'i=',i,ib,beta_h(ib),
 248      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 249      &     totfree(list_conf(i)),
 250      &     -entfac(list_conf(i)),fdimless(i),sumprob
 251 #endif
 252 c#undef DEBUG
 253           if (sumprob.gt.prob_limit) goto 122
 254 c          if (sumprob.gt.1.00d0) goto 122
 255           nlist=nlist+1
 256         enddo
 257   122   continue
 258 #ifdef MPI
 259       endif
 260       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 261      &   IERROR)
 262       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 263      &   IERROR)
 264 c      do iproc=0,nprocs
 265 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 266 c     &   " indend",indend(iproc)
 267 c      enddo
 268       write (iout,*) "nlist",nlist
 269 #endif
 270       return
 271       end
 272 !--------------------------------------------------
 273       subroutine mysort1(n, x, ipermut)
 274       implicit none
 275       integer i,j,imax,ipm,n
 276       real x(n)
 277       integer ipermut(n)
 278       real xtemp
 279       do i=1,n
 280         xtemp=x(i)
 281         imax=i
 282         do j=i+1,n
 283           if (x(j).lt.xtemp) then
 284             imax=j
 285             xtemp=x(j)
 286           endif
 287         enddo
 288         x(imax)=x(i)
 289         x(i)=xtemp
 290         ipm=ipermut(imax)
 291         ipermut(imax)=ipermut(i)
 292         ipermut(i)=ipm
 293       enddo
 294       return
 295       end