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