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