source/cluster/wham/src-M-homology/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.CONTROL"
  12       include "COMMON.IOUNITS"
  13       include "COMMON.FREE"
  14       include "COMMON.FFIELD"
  15       include "COMMON.INTERACT"
  16       include "COMMON.SBRIDGE"
  17       include "COMMON.CHAIN"
  18       include "COMMON.CLUSTER"
  19       real*4 csingle(3,maxres2)
  20       double precision fT(6),fTprim(6),fTbis(6),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      &      evdw_t,esaxs
  26       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
  27       double precision qfree,sumprob,eini,efree,rmsdev
  28       character*80 bxname
  29       character*2 licz1
  30       character*5 ctemper
  31       integer ilen,ijk
  32       external ilen
  33       character*80 structure/'Structure'/
  34       real*4 Fdimless(maxconf), Fdimless_buf(maxconf)
  35       double precision energia(0:max_ene), totfree_buf(0:maxconf),
  36      &  entfac_buf(maxconf)
  37       do i=1,ncon
  38         list_conf(i)=i
  39       enddo
  40 c      do i=1,ncon
  41 c        write (iout,*) i,list_conf(i)
  42 c      enddo
  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      write (iout,*) "ncon",ncon
  48 C      call flush(iout)
  49       temper=1.0d0/(beta_h(ib)*1.987D-3)
  50 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
  51 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  52 c      quotl=1.0d0
  53 c      kfacl=1.0d0
  54 c      do l=1,5
  55 c        quotl1=quotl
  56 c        quotl=quotl*quot
  57 c        kfacl=kfacl*kfac
  58 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
  59 c      enddo
  60 C#define DEBUG
  61             if (rescale_mode.eq.1) then
  62               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  63               quotl=1.0d0
  64               kfacl=1.0d0
  65               do l=1,5
  66                 quotl1=quotl
  67                 quotl=quotl*quot
  68                 kfacl=kfacl*kfac
  69                 fT(l)=kfacl/(kfacl-1.0d0+quotl)
  70               enddo
  71 #if defined(FUNCTH)
  72               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
  73      &                  320.0d0
  74               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
  75              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
  76      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
  77 #elif defined(FUNCT)
  78               fT(6)=betaT/T0
  79               ftprim(6)=1.0d0/T0
  80               ftbis(6)=0.0d0
  81 #else
  82               fT(6)=1.0d0
  83               ftprim(6)=0.0d0
  84               ftbis(6)=0.0d0
  85 #endif
  86
  87             else if (rescale_mode.eq.2) then
  88               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  89               quotl=1.0d0
  90               do l=1,5
  91                 quotl=quotl*quot
  92                 fT(l)=1.12692801104297249644d0/
  93      &             dlog(dexp(quotl)+dexp(-quotl))
  94               enddo
  95 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
  96 c              call flush(iout)
  97 #if defined(FUNCTH)
  98               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
  99      &                  320.0d0
 100               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
 101              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
 102      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
 103 #elif defined(FUNCT)
 104               fT(6)=betaT/T0
 105               ftprim(6)=1.0d0/T0
 106               ftbis(6)=0.0d0
 107 #else
 108               fT(6)=1.0d0
 109               ftprim(6)=0.0d0
 110               ftbis(6)=0.0d0
 111 #endif
 112             endif
 113
 114 #ifdef MPI
 115       do i=1,scount(me)
 116         ii=i+indstart(me)-1
 117 #else
 118       do i=1,ncon
 119         ii=i
 120 #endif
 121 C        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
 122 c        call flush(iout)
 123         if (ib.eq.1) then
 124           do j=1,nres
 125             do k=1,3
 126               c(k,j)=allcart(k,j,i)
 127               c(k,j+nres)=allcart(k,j+nres,i)
 128 C              write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
 129 C     &        c(k,j+nres),allcart(k,j+nres,i)
 130             enddo
 131           enddo
 132 C          write(iout,*) "out of j loop"
 133 C          call flush(iout)
 134           do k=1,3
 135             c(k,nres+1)=c(k,1)
 136             c(k,nres+nres)=c(k,nres)
 137           enddo
 138 C          write(iout,*) "after nres+nres",nss_all(i)
 139 C          call flush(iout)
 140           nss=nss_all(i)
 141           do j=1,nss
 142             ihpb(j)=ihpb_all(j,i)
 143             jhpb(j)=jhpb_all(j,i)
 144           enddo
 145           call int_from_cart1(.false.)
 146 C          write(iout,*) "before etotal"
 147 C          call flush(iout)
 148           call etotal(energia(0),fT)
 149           if (refstr) then
 150             write (structure(9:),'(bz,i6.6)') i
 151             call TMscore_sub(rmsdev,gdt_ts_tb(i),
 152      &      gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
 153 #ifdef DEBUG
 154             write (iout,*) rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
 155      &        tmscore_tb(i)
 156 #endif
 157           endif
 158           totfree(i)=energia(0)
 159           totfree_buf(i)=totfree(i)
 160 c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
 161 c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
 162 c          call enerprint(energia(0),fT)
 163 c          call pdbout(totfree(i),16,i)
 164 #ifdef DEBUG
 165           write (iout,*) i," energia",(energia(j),j=0,max_ene)
 166           write (iout,*) "etot", etot
 167           write (iout,*) "ft(6)", ft(6)
 168 #endif
 169           do k=1,max_ene
 170             enetb(k,i)=energia(k)
 171           enddo
 172         endif
 173         evdw=enetb(1,i)
 174 c        write (iout,*) evdw
 175        etot=energia(0)
 176 #ifdef SCP14
 177         evdw2_14=enetb(17,i)
 178         evdw2=enetb(2,i)+evdw2_14
 179 #else
 180         evdw2=enetb(2,i)
 181         evdw2_14=0.0d0
 182 #endif
 183 #ifdef SPLITELE
 184         ees=enetb(3,i)
 185         evdw1=enetb(16,i)
 186 #else
 187         ees=enetb(3,i)
 188         evdw1=0.0d0
 189 #endif
 190         ecorr=enetb(4,i)
 191         ecorr5=enetb(5,i)
 192         ecorr6=enetb(6,i)
 193         eel_loc=enetb(7,i)
 194         eello_turn3=enetb(8,i)
 195         eello_turn4=enetb(9,i)
 196         eturn6=enetb(10,i)
 197         ebe=enetb(11,i)
 198         escloc=enetb(12,i)
 199         etors=enetb(13,i)
 200         etors_d=enetb(14,i)
 201         ehpb=enetb(15,i)
 202         estr=enetb(18,i)
 203         esccor=enetb(19,i)
 204         edihcnstr=enetb(20,i)
 205         esaxs=enetb(25,i)
 206 c#ifdef SPLITELE
 207 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
 208 c     &ft(1)*welec*ees+wvdwpp*evdw1
 209 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 210 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 211 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 212 c     &  +ft(2)*wturn3*eello_turn3
 213 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 214 c     &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 215 c     &  +wbond*estr
 216 c#else
 217 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 218 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 219 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 220 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 221 c     &  +ft(2)*wturn3*eello_turn3
 222 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 223 c     &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 224 c     &  +wbond*estr
 225 c#endif
 226 #ifdef DEBUG
 227         write (iout,*) "etot2", etot
 228         write (iout,*) "evdw", wsc, evdw,evdw_t
 229         write (iout,*) "evdw2", wscp, evdw2
 230         write (iout,*) "welec", ft(1),welec,ees
 231         write (iout,*) "evdw1", wvdwpp,evdw1
 232         write (iout,*) "ebe", ebe,wang
 233 #endif
 234         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 235         Fdimless_buf(i)=Fdimless(i)
 236         totfree(i)=etot
 237         totfree_buf(i)=totfree(i)
 238 #ifdef DEBUG
 239         write (iout,*) "fdim calc", i,ii,ib,
 240      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 241      &   entfac(ii),Fdimless(i)
 242 #endif
 243       enddo   ! i
 244
 245       do ijk=1,maxconf
 246       entfac_buf(ijk)=entfac(ijk)
 247       Fdimless_buf(ijk)=Fdimless(ijk)
 248       enddo
 249       do ijk=0,maxconf
 250       totfree_buf(ijk)=totfree(ijk)
 251       enddo
 252
 253
 254 c      scount_buf=scount(me)
 255 c      scount_buf2=scount(0)
 256
 257 c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 258
 259 #ifdef MPI
 260 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
 261       call MPI_Gatherv(Fdimless_buf(1),scount(me),
 262      & MPI_REAL,Fdimless(1),
 263      & scount(0),idispl(0),MPI_REAL,Master,
 264      & MPI_COMM_WORLD, IERROR)
 265 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
 266       call MPI_Gatherv(totfree_buf(1),scount(me),
 267      & MPI_DOUBLE_PRECISION,totfree(1),
 268      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 269      & MPI_COMM_WORLD, IERROR)
 270 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
 271       call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
 272      & MPI_DOUBLE_PRECISION,entfac(1),
 273      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 274      & MPI_COMM_WORLD, IERROR)
 275 c      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
 276       if (me.eq.Master) then
 277 c      WRITE (iout,*) "me.eq.Master"
 278 #endif
 279 #ifdef DEBUG
 280         write (iout,*) "The FDIMLESS array before sorting"
 281         do i=1,ncon
 282 c          write (iout,*) i,fdimless(i)
 283         enddo
 284 #endif
 285 c      WRITE (iout,*) "Wchodze do call mysort1"
 286         call mysort1(ncon,Fdimless,list_conf)
 287 c      WRITE (iout,*) "Wychodze z call mysort1"
 288 #ifdef DEBUG
 289         write (iout,*) "The FDIMLESS array after sorting"
 290         do i=1,ncon
 291           write (iout,*) i,list_conf(i),fdimless(i)
 292         enddo
 293 #endif
 294 c      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
 295         do i=1,ncon
 296           totfree(i)=fdimless(i)
 297         enddo
 298         qfree=0.0d0
 299         do i=1,ncon
 300           qfree=qfree+exp(-fdimless(i)+fdimless(1))
 301 c          write (iout,*) "fdimless", fdimless(i)
 302         enddo
 303 c        write (iout,*) "qfree",qfree
 304         nlist=1
 305         sumprob=0.0
 306         write (iout,*) "ncon", ncon,maxstr_proc
 307         do i=1,min0(ncon,maxstr_proc)-1
 308           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
 309 #ifdef DEBUG
 310           write (iout,*) "tu szukaj ponizej 7"
 311           write (iout,*) i,ib,beta_h(ib),
 312      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 313      &     totfree(list_conf(i)),
 314      &     -entfac(list_conf(i)),fdimless(i),sumprob
 315 #endif
 316           if (sumprob.gt.prob_limit) goto 122
 317 c          if (sumprob.gt.1.00d0) goto 122
 318           nlist=nlist+1
 319         enddo
 320   122   continue
 321 #ifdef MPI
 322       endif
 323       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 324      &   IERROR)
 325       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 326      &   IERROR)
 327 c      do iproc=0,nprocs
 328 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 329 c     &   " indend",indend(iproc)
 330 c      enddo
 331       write (iout,*) "nlist",nlist
 332 #endif
 333       write (iout,'(80(1h-)/i4,a,f6.3,a,f5.1/80(1h-))')
 334      & nlist," conformations found within",prob_limit,
 335      & " probablity cut_off at temperature ",1.0d0/(1.987d-3*beta_h(ib))
 336       return
 337       end
 338 !--------------------------------------------------
 339       subroutine mysort1(n, x, ipermut)
 340       implicit none
 341       integer i,j,imax,ipm,n
 342       real x(n)
 343       integer ipermut(n)
 344       real xtemp
 345       do i=1,n
 346         xtemp=x(i)
 347         imax=i
 348         do j=i+1,n
 349           if (x(j).lt.xtemp) then
 350             imax=j
 351             xtemp=x(j)
 352           endif
 353         enddo
 354         x(imax)=x(i)
 355         x(i)=xtemp
 356         ipm=ipermut(imax)
 357         ipermut(imax)=ipermut(i)
 358         ipermut(i)=ipm
 359       enddo
 360       return
 361       end