source/cluster/wham/src-M/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(6),fTprim(6),fTbis(6),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      &      evdw_t
  25       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
  26       double precision qfree,sumprob,eini,efree,rmsdev
  27       character*80 bxname
  28       character*2 licz1
  29       character*5 ctemper
  30       integer ilen,ijk
  31       external ilen
  32       real*4 Fdimless(maxconf), Fdimless_buf(maxconf)
  33       double precision energia(0:max_ene), totfree_buf(0:maxconf),
  34      &  entfac_buf(maxconf)
  35       do i=1,ncon
  36         list_conf(i)=i
  37       enddo
  38 c      do i=1,ncon
  39 c        write (iout,*) i,list_conf(i)
  40 c      enddo
  41 #ifdef MPI
  42       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
  43       call daread_ccoords(indstart(me),indend(me))
  44 #endif
  45 c      write (iout,*) "ncon",ncon
  46       temper=1.0d0/(beta_h(ib)*1.987D-3)
  47 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
  48 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  49 c      quotl=1.0d0
  50 c      kfacl=1.0d0
  51 c      do l=1,5
  52 c        quotl1=quotl
  53 c        quotl=quotl*quot
  54 c        kfacl=kfacl*kfac
  55 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
  56 c      enddo
  57             if (rescale_mode.eq.1) then
  58               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  59               quotl=1.0d0
  60               kfacl=1.0d0
  61               do l=1,5
  62                 quotl1=quotl
  63                 quotl=quotl*quot
  64                 kfacl=kfacl*kfac
  65                 fT(l)=kfacl/(kfacl-1.0d0+quotl)
  66               enddo
  67 #if defined(FUNCTH)
  68               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
  69      &                  320.0d0
  70               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
  71              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
  72      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
  73 #elif defined(FUNCT)
  74               fT(6)=betaT/T0
  75               ftprim(6)=1.0d0/T0
  76               ftbis(6)=0.0d0
  77 #else
  78               fT(6)=1.0d0
  79               ftprim(6)=0.0d0
  80               ftbis(6)=0.0d0
  81 #endif
  82
  83             else if (rescale_mode.eq.2) then
  84               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  85               quotl=1.0d0
  86               do l=1,5
  87                 quotl=quotl*quot
  88                 fT(l)=1.12692801104297249644d0/
  89      &             dlog(dexp(quotl)+dexp(-quotl))
  90               enddo
  91 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
  92 c              call flush(iout)
  93 #if defined(FUNCTH)
  94               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
  95      &                  320.0d0
  96               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
  97              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
  98      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
  99 #elif defined(FUNCT)
 100               fT(6)=betaT/T0
 101               ftprim(6)=1.0d0/T0
 102               ftbis(6)=0.0d0
 103 #else
 104               fT(6)=1.0d0
 105               ftprim(6)=0.0d0
 106               ftbis(6)=0.0d0
 107 #endif
 108             endif
 109
 110 #ifdef MPI
 111       do i=1,scount(me)
 112         ii=i+indstart(me)-1
 113 #else
 114       do i=1,ncon
 115         ii=i
 116 #endif
 117 c        write (iout,*) "i",i," ii",ii
 118 c        call flush(iout)
 119         if (ib.eq.1) then
 120           do j=1,nres
 121             do k=1,3
 122               c(k,j)=allcart(k,j,i)
 123               c(k,j+nres)=allcart(k,j+nres,i)
 124             enddo
 125           enddo
 126           do k=1,3
 127             c(k,nres+1)=c(k,1)
 128             c(k,nres+nres)=c(k,nres)
 129           enddo
 130           nss=nss_all(i)
 131           do j=1,nss
 132             ihpb(j)=ihpb_all(j,i)
 133             jhpb(j)=jhpb_all(j,i)
 134           enddo
 135           call int_from_cart1(.false.)
 136           call etotal(energia(0),fT)
 137           totfree(i)=energia(0)
 138           totfree_buf(i)=totfree(i)
 139 c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
 140 c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
 141 c          call enerprint(energia(0),fT)
 142 c          call pdbout(totfree(i),16,i)
 143 #ifdef DEBUG
 144           write (iout,*) i," energia",(energia(j),j=0,19)
 145           write (iout,*) "etot", etot
 146           write (iout,*) "ft(6)", ft(6)
 147 #endif
 148           do k=1,max_ene
 149             enetb(k,i)=energia(k)
 150           enddo
 151         endif
 152         evdw=enetb(1,i)
 153 c        write (iout,*) evdw
 154        etot=energia(0)
 155 #ifdef SCP14
 156         evdw2_14=enetb(17,i)
 157         evdw2=enetb(2,i)+evdw2_14
 158 #else
 159         evdw2=enetb(2,i)
 160         evdw2_14=0.0d0
 161 #endif
 162 #ifdef SPLITELE
 163         ees=enetb(3,i)
 164         evdw1=enetb(16,i)
 165 #else
 166         ees=enetb(3,i)
 167         evdw1=0.0d0
 168 #endif
 169         ecorr=enetb(4,i)
 170         ecorr5=enetb(5,i)
 171         ecorr6=enetb(6,i)
 172         eel_loc=enetb(7,i)
 173         eello_turn3=enetb(8,i)
 174         eello_turn4=enetb(9,i)
 175         eturn6=enetb(10,i)
 176         ebe=enetb(11,i)
 177         escloc=enetb(12,i)
 178         etors=enetb(13,i)
 179         etors_d=enetb(14,i)
 180         ehpb=enetb(15,i)
 181         estr=enetb(18,i)
 182         esccor=enetb(19,i)
 183         edihcnstr=enetb(20,i)
 184 c#ifdef SPLITELE
 185 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
 186 c     &ft(1)*welec*ees+wvdwpp*evdw1
 187 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 188 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 189 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 190 c     &  +ft(2)*wturn3*eello_turn3
 191 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 192 c     &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 193 c     &  +wbond*estr
 194 c#else
 195 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 196 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 197 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 198 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 199 c     &  +ft(2)*wturn3*eello_turn3
 200 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 201 c     &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 202 c     &  +wbond*estr
 203 c#endif
 204 #ifdef DEBUG
 205         write (iout,*) "etot2", etot
 206         write (iout,*) "evdw", wsc, evdw,evdw_t
 207         write (iout,*) "evdw2", wscp, evdw2
 208         write (iout,*) "welec", ft(1),welec,ees
 209         write (iout,*) "evdw1", wvdwpp,evdw1
 210         write (iout,*) "ebe" ebe,wang
 211 #endif
 212         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 213         Fdimless_buf(i)=Fdimless(i)
 214         totfree(i)=etot
 215         totfree_buf(i)=totfree(i)
 216 #ifdef DEBUG
 217         write (iout,*) "fdim calc", i,ii,ib,
 218      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 219      &   entfac(ii),Fdimless(i)
 220 #endif
 221       enddo   ! i
 222
 223       do ijk=1,maxconf
 224       entfac_buf(ijk)=entfac(ijk)
 225       Fdimless_buf(ijk)=Fdimless(ijk)
 226       enddo
 227       do ijk=0,maxconf
 228       totfree_buf(ijk)=totfree(ijk)
 229       enddo
 230
 231
 232 c      scount_buf=scount(me)
 233 c      scount_buf2=scount(0)
 234
 235 c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 236
 237 #ifdef MPI
 238       WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
 239       call MPI_Gatherv(Fdimless_buf(1),scount(me),
 240      & MPI_REAL,Fdimless(1),
 241      & scount(0),idispl(0),MPI_REAL,Master,
 242      & MPI_COMM_WORLD, IERROR)
 243       WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
 244       call MPI_Gatherv(totfree_buf(1),scount(me),
 245      & MPI_DOUBLE_PRECISION,totfree(1),
 246      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 247      & MPI_COMM_WORLD, IERROR)
 248       WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
 249       call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
 250      & MPI_DOUBLE_PRECISION,entfac(1),
 251      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 252      & MPI_COMM_WORLD, IERROR)
 253       WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
 254       if (me.eq.Master) then
 255       WRITE (iout,*) "me.eq.Master"
 256 #endif
 257 #ifdef DEBUG
 258         write (iout,*) "The FDIMLESS array before sorting"
 259         do i=1,ncon
 260 c          write (iout,*) i,fdimless(i)
 261         enddo
 262 #endif
 263       WRITE (iout,*) "Wchodze do call mysort1"
 264         call mysort1(ncon,Fdimless,list_conf)
 265       WRITE (iout,*) "Wychodze z call mysort1"
 266 #ifdef DEBUG
 267         write (iout,*) "The FDIMLESS array after sorting"
 268         do i=1,ncon
 269           write (iout,*) i,list_conf(i),fdimless(i)
 270         enddo
 271 #endif
 272       WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
 273         do i=1,ncon
 274           totfree(i)=fdimless(i)
 275         enddo
 276         qfree=0.0d0
 277         do i=1,ncon
 278           qfree=qfree+exp(-fdimless(i)+fdimless(1))
 279 c          write (iout,*) "fdimless", fdimless(i)
 280         enddo
 281 c        write (iout,*) "qfree",qfree
 282         nlist=1
 283         sumprob=0.0
 284         write (iout,*) "ncon", ncon,maxstr_proc
 285         do i=1,min0(ncon,maxstr_proc)-1
 286           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
 287 #ifdef DEBUG
 288           write (iout,*) i,ib,beta_h(ib),
 289      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 290      &     totfree(list_conf(i)),
 291      &     -entfac(list_conf(i)),fdimless(i),sumprob
 292 #endif
 293           if (sumprob.gt.prob_limit) goto 122
 294 c          if (sumprob.gt.1.00d0) goto 122
 295           nlist=nlist+1
 296         enddo
 297   122   continue
 298 #ifdef MPI
 299       endif
 300       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 301      &   IERROR)
 302       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 303      &   IERROR)
 304 c      do iproc=0,nprocs
 305 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 306 c     &   " indend",indend(iproc)
 307 c      enddo
 308       write (iout,*) "nlist",nlist
 309 #endif
 310       return
 311       end
 312 !--------------------------------------------------
 313       subroutine mysort1(n, x, ipermut)
 314       implicit none
 315       integer i,j,imax,ipm,n
 316       real x(n)
 317       integer ipermut(n)
 318       real xtemp
 319       do i=1,n
 320         xtemp=x(i)
 321         imax=i
 322         do j=i+1,n
 323           if (x(j).lt.xtemp) then
 324             imax=j
 325             xtemp=x(j)
 326           endif
 327         enddo
 328         x(imax)=x(i)
 329         x(i)=xtemp
 330         ipm=ipermut(imax)
 331         ipermut(imax)=ipermut(i)
 332         ipermut(i)=ipm
 333       enddo
 334       return
 335       end