source/cluster/wham/src-M-SAXS/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       double precision buffer(maxconf)
  38       do i=1,ncon
  39         list_conf(i)=i
  40       enddo
  41 c      do i=1,ncon
  42 c        write (iout,*) i,list_conf(i)
  43 c      enddo
  44 #ifdef MPI
  45       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
  46       call daread_ccoords(indstart(me),indend(me))
  47 #endif
  48 C      write (iout,*) "ncon",ncon
  49 C      call flush(iout)
  50       temper=1.0d0/(beta_h(ib)*1.987D-3)
  51 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
  52 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  53 c      quotl=1.0d0
  54 c      kfacl=1.0d0
  55 c      do l=1,5
  56 c        quotl1=quotl
  57 c        quotl=quotl*quot
  58 c        kfacl=kfacl*kfac
  59 c        fT(l)=kfacl/(kfacl-1.0d0+quotl)
  60 c      enddo
  61 C#define DEBUG
  62             if (rescale_mode.eq.1) then
  63               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  64               quotl=1.0d0
  65               kfacl=1.0d0
  66               do l=1,5
  67                 quotl1=quotl
  68                 quotl=quotl*quot
  69                 kfacl=kfacl*kfac
  70                 fT(l)=kfacl/(kfacl-1.0d0+quotl)
  71               enddo
  72 #if defined(FUNCTH)
  73               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
  74      &                  320.0d0
  75               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
  76              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
  77      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
  78 #elif defined(FUNCT)
  79               fT(6)=betaT/T0
  80               ftprim(6)=1.0d0/T0
  81               ftbis(6)=0.0d0
  82 #else
  83               fT(6)=1.0d0
  84               ftprim(6)=0.0d0
  85               ftbis(6)=0.0d0
  86 #endif
  87
  88             else if (rescale_mode.eq.2) then
  89               quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
  90               quotl=1.0d0
  91               do l=1,5
  92                 quotl=quotl*quot
  93                 fT(l)=1.12692801104297249644d0/
  94      &             dlog(dexp(quotl)+dexp(-quotl))
  95               enddo
  96 c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
  97 c              call flush(iout)
  98 #if defined(FUNCTH)
  99               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
 100      &                  320.0d0
 101               ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
 102              ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
 103      &              /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
 104 #elif defined(FUNCT)
 105               fT(6)=betaT/T0
 106               ftprim(6)=1.0d0/T0
 107               ftbis(6)=0.0d0
 108 #else
 109               fT(6)=1.0d0
 110               ftprim(6)=0.0d0
 111               ftbis(6)=0.0d0
 112 #endif
 113             endif
 114
 115 #ifdef MPI
 116       do i=1,scount(me)
 117         ii=i+indstart(me)-1
 118 #else
 119       do i=1,ncon
 120         ii=i
 121 #endif
 122 C        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
 123 c        call flush(iout)
 124 c        if (ib.eq.1) then
 125           do j=1,nres
 126             do k=1,3
 127               c(k,j)=allcart(k,j,i)
 128               c(k,j+nres)=allcart(k,j+nres,i)
 129 C              write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
 130 C     &        c(k,j+nres),allcart(k,j+nres,i)
 131             enddo
 132           enddo
 133 C          write(iout,*) "out of j loop"
 134 C          call flush(iout)
 135           do k=1,3
 136             c(k,nres+1)=c(k,1)
 137             c(k,nres+nres)=c(k,nres)
 138           enddo
 139 C          write(iout,*) "after nres+nres",nss_all(i)
 140 C          call flush(iout)
 141           nss=nss_all(i)
 142           do j=1,nss
 143             ihpb(j)=ihpb_all(j,i)
 144             jhpb(j)=jhpb_all(j,i)
 145           enddo
 146           call int_from_cart1(.false.)
 147           call etotal(energia(0),fT)
 148           if (refstr) then
 149             write (structure(9:),'(bz,i6.6)') i
 150             call TMscore_sub(rmsdev,gdt_ts_tb(i),
 151      &      gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
 152 #ifdef DEBUG
 153             write (iout,*) rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
 154      &        tmscore_tb(i)
 155 #endif
 156           endif
 157           totfree(i)=energia(0)
 158           totfree_buf(i)=totfree(i)
 159 c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
 160 c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
 161 c          call pdbout(totfree(i),16,i)
 162 c          call flush(iout)
 163 #ifdef DEBUG
 164           write (iout,*) "conformation", i
 165           call enerprint(energia(0),fT)
 166 #endif
 167           do k=1,max_ene
 168             enetb(k,i)=energia(k)
 169           enddo
 170 c        endif
 171         evdw=enetb(1,i)
 172 c        write (iout,*) evdw
 173        etot=energia(0)
 174 #ifdef SCP14
 175         evdw2_14=enetb(17,i)
 176         evdw2=enetb(2,i)+evdw2_14
 177 #else
 178         evdw2=enetb(2,i)
 179         evdw2_14=0.0d0
 180 #endif
 181 #ifdef SPLITELE
 182         ees=enetb(3,i)
 183         evdw1=enetb(16,i)
 184 #else
 185         ees=enetb(3,i)
 186         evdw1=0.0d0
 187 #endif
 188         ecorr=enetb(4,i)
 189         ecorr5=enetb(5,i)
 190         ecorr6=enetb(6,i)
 191         eel_loc=enetb(7,i)
 192         eello_turn3=enetb(8,i)
 193         eello_turn4=enetb(9,i)
 194         eturn6=enetb(10,i)
 195         ebe=enetb(11,i)
 196         escloc=enetb(12,i)
 197         etors=enetb(13,i)
 198         etors_d=enetb(14,i)
 199         ehpb=enetb(15,i)
 200         estr=enetb(18,i)
 201         esccor=enetb(19,i)
 202         edihcnstr=enetb(20,i)
 203         esaxs=enetb(26,i)
 204 c#ifdef SPLITELE
 205 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
 206 c     &ft(1)*welec*ees+wvdwpp*evdw1
 207 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 208 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 209 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 210 c     &  +ft(2)*wturn3*eello_turn3
 211 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
 212 c     &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 213 c     &  +wbond*estr
 214 c#else
 215 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*(ees+evdw1)
 216 c     &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
 217 c     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
 218 c     &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
 219 c     &  +ft(2)*wturn3*eello_turn3
 220 c     &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
 221 c     &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
 222 c     &  +wbond*estr
 223 c#endif
 224 #ifdef DEBUG
 225         write (iout,*) "etot2", etot
 226         write (iout,*) "evdw", wsc, evdw,evdw_t
 227         write (iout,*) "evdw2", wscp, evdw2
 228         write (iout,*) "welec", ft(1),welec,ees
 229         write (iout,*) "evdw1", wvdwpp,evdw1
 230         write (iout,*) "ebe", ebe,wang
 231 #endif
 232         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
 233         Fdimless_buf(i)=Fdimless(i)
 234         totfree(i)=etot
 235         totfree_buf(i)=totfree(i)
 236 #ifdef DEBUG
 237         write (iout,*) "fdim calc", i,ii,ib,
 238      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
 239      &   entfac(ii),Fdimless(i)
 240 #endif
 241       enddo   ! i
 242
 243       do ijk=1,maxconf
 244       entfac_buf(ijk)=entfac(ijk)
 245       Fdimless_buf(ijk)=Fdimless(ijk)
 246       enddo
 247       do ijk=0,maxconf
 248       totfree_buf(ijk)=totfree(ijk)
 249       enddo
 250
 251
 252 c      scount_buf=scount(me)
 253 c      scount_buf2=scount(0)
 254
 255 c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 256
 257 #ifdef MPI
 258 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
 259       call MPI_Gatherv(Fdimless_buf(1),scount(me),
 260      & MPI_REAL,Fdimless(1),
 261      & scount(0),idispl(0),MPI_REAL,Master,
 262      & MPI_COMM_WORLD, IERROR)
 263 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
 264       call MPI_Gatherv(totfree_buf(1),scount(me),
 265      & MPI_DOUBLE_PRECISION,totfree(1),
 266      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 267      & MPI_COMM_WORLD, IERROR)
 268 c      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
 269       call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
 270      & MPI_DOUBLE_PRECISION,entfac(1),
 271      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 272      & MPI_COMM_WORLD, IERROR)
 273 c      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
 274       if (refstr) then
 275         do i=1,scount(me)
 276           buffer(i)=gdt_ts_tb(i)
 277         enddo
 278         call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
 279      &   gdt_ts_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 280      &   MPI_COMM_WORLD,IERROR)
 281         do i=1,scount(me)
 282           buffer(i)=gdt_ha_tb(i)
 283         enddo
 284         call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
 285      &   gdt_ha_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 286      &   MPI_COMM_WORLD,IERROR)
 287         do i=1,scount(me)
 288           buffer(i)=tmscore_tb(i)
 289         enddo
 290         call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
 291      &   tmscore_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
 292      &   MPI_COMM_WORLD,IERROR)
 293       endif
 294       if (me.eq.Master) then
 295 c      WRITE (iout,*) "me.eq.Master"
 296 #endif
 297 #ifdef DEBUG
 298         write (iout,*) "The FDIMLESS array before sorting"
 299         do i=1,ncon
 300           write (iout,*) i,fdimless(i)
 301         enddo
 302 #endif
 303 c      WRITE (iout,*) "Wchodze do call mysort1"
 304         call mysort1(ncon,Fdimless,list_conf)
 305 c      WRITE (iout,*) "Wychodze z call mysort1"
 306 #ifdef DEBUG
 307         write (iout,*) "The FDIMLESS array after sorting"
 308         do i=1,ncon
 309           write (iout,'(2i5,4f10.5)') i,list_conf(i),fdimless(i),
 310      &     gdt_ts_tb(i),gdt_ha_tb(i),tmscore_tb(i)
 311         enddo
 312 #endif
 313 c      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
 314         do i=1,ncon
 315           totfree(i)=fdimless(i)
 316         enddo
 317         qfree=0.0d0
 318         do i=1,ncon
 319           qfree=qfree+exp(-fdimless(i)+fdimless(1))
 320 c          write (iout,*) "fdimless", fdimless(i)
 321         enddo
 322 c        write (iout,*) "qfree",qfree
 323         nlist=1
 324         sumprob=0.0
 325         write (iout,*) "ncon", ncon,maxstr_proc
 326         do i=1,min0(ncon,maxstr_proc)-1
 327           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
 328 #ifdef DEBUG
 329           write (iout,*) i,ib,beta_h(ib),
 330      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
 331      &     totfree(list_conf(i)),
 332      &     -entfac(list_conf(i)),fdimless(i),sumprob
 333 #endif
 334           if (sumprob.gt.prob_limit) goto 122
 335 c          if (sumprob.gt.1.00d0) goto 122
 336           nlist=nlist+1
 337         enddo
 338   122   continue
 339 #ifdef MPI
 340       endif
 341       call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
 342      &   IERROR)
 343       call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
 344      &   IERROR)
 345 c      do iproc=0,nprocs
 346 c        write (iout,*) "iproc",iproc," indstart",indstart(iproc),
 347 c     &   " indend",indend(iproc)
 348 c      enddo
 349       write (iout,*) "nlist",nlist
 350 #endif
 351       return
 352       end
 353 !--------------------------------------------------
 354       subroutine mysort1(n, x, ipermut)
 355       implicit none
 356       integer i,j,imax,ipm,n
 357       real x(n)
 358       integer ipermut(n)
 359       real xtemp
 360       do i=1,n
 361         xtemp=x(i)
 362         imax=i
 363         do j=i+1,n
 364           if (x(j).lt.xtemp) then
 365             imax=j
 366             xtemp=x(j)
 367           endif
 368         enddo
 369         x(imax)=x(i)
 370         x(i)=xtemp
 371         ipm=ipermut(imax)
 372         ipermut(imax)=ipermut(i)
 373         ipermut(i)=ipm
 374       enddo
 375       return
 376       end