source/maxlik/src_MD_T_maxlik-NEWCORR-PMF-PDB/pdbstatread.F

   1       subroutine pdbstatread(*)
   2       include "DIMENSIONS"
   3       include "DIMENSIONS.ZSCOPT"
   4 #ifdef MPI
   5       include 'mpif.h'
   6       include 'COMMON.MPI'
   7       include 'COMMON.MPISET'
   8       integer ierror
   9       double precision bufin(maxpoint),bufout(maxpoint)
  10       integer ibufin(maxpoint),ibufout(maxpoint)
  11       double precision sumweight_pdb_(0:ntyp,0:ntyp)
  12 #endif
  13       include "COMMON.PDBSTAT"
  14       include "COMMON.IOUNITS"
  15       include "COMMON.WEIGHTS"
  16       include "COMMON.TORSION"
  17       include "COMMON.GEO"
  18       double precision sumweight_pdb(0:ntyp,0:ntyp)
  19       integer rescode
  20       logical lprn /.false./
  21       write (iout,*) "Calling PDBSTATREAD"
  22       write (iout,*) "deg2rad",deg2rad
  23
  24 #ifdef MPI
  25       write (iout,*) "Master",Master
  26       if (me.eq.Master) then
  27 #endif
  28       do i=0,ntortyp-1
  29         do j=0,ntortyp-1
  30           npdbtor(i,j)=0
  31           sumweight_pdb(i,j)=0.0d0
  32         enddo
  33       enddo
  34       ii=0
  35       do i=1,maxpoint
  36         read (icsa_seed,'(4f10.5,4i5,3x,a3,1x,a3)',end=13,err=13)
  37      &    zz_pdb(1,ii+1),zz_pdb(2,ii+1),zz_pdb(3,ii+1),resol(ii+1),
  38      &    ires1,ires2,iat1,iat2,res1,res2
  39         if (zz_pdb(1,ii+1).gt.deg2rad*70.and.
  40      &      zz_pdb(2,ii+1).gt.deg2rad*70) then
  41           ii=ii+1
  42           i1=itype2loc(rescode(1,res1,0))
  43           i2=itype2loc(rescode(1,res2,0))
  44           ipdbtyp(1,ii)=i1
  45           ipdbtyp(2,ii)=i2
  46           npdbtor(i1,i2)=npdbtor(i1,i2)+1
  47           sumweight_pdb(i1,i2)=sumweight_pdb(i1,i2)+1.0d0/resol(ii)**2
  48           if (lprn) write(iout,'(i7,3f10.5,2i5,f10.5)')
  49      &       ii,zz_pdb(1,ii),zz_pdb(2,ii),zz_pdb(3,ii),
  50      &       ipdbtyp(1,ii),ipdbtyp(2,ii),resol(ii)
  51         endif
  52       enddo
  53    13 npoint_pdb=ii
  54       write (iout,*)npoint_pdb," data points found in file"
  55       write(iout,*)
  56      & "Numbers of points for the pairs of types and sumweight"
  57       do i=0,ntortyp-1
  58         do j=0,ntortyp-1
  59           write (2,*) i,j,npdbtor(i,j),sumweight_pdb(i,j)
  60         enddo
  61       enddo
  62       do i=1,npoint_pdb
  63         i1 = ipdbtyp(1,i)
  64         i2 = ipdbtyp(2,i)
  65         resol(i)=resol(i)/sumweight_pdb(i1,i2)
  66       enddo
  67 c Check normalization of the resol array
  68       sumweight_pdb=0.0d0
  69       do i=1,npoint_pdb
  70         i1 = ipdbtyp(1,i)
  71         i2 = ipdbtyp(2,i)
  72         sumweight_pdb(i1,i2)=sumweight_pdb(i1,i2)+resol(i)
  73       enddo
  74       write (iout,*) "The sumweight_pdb array after normalization"
  75       do i1=0,ntortyp-1
  76         do i2=0,ntortyp-1
  77           write (2,*) i1,i2,sumweight_pdb(i1,i2)
  78           if (dabs(sumweight_pdb(i1,i2)-1.0d0).gt.1.0d-7) then
  79             write (iout,*) "!!!! CHECKSUM ERROR IN sumweight_pdb",
  80      &        i1,i2,sumweight_pdb(i1,i2)
  81             call MPI_Abort(MPI_COMM_WORLD,ierror)
  82             stop
  83           endif
  84         enddo
  85       enddo
  86 #ifdef MPI
  87       npoint_pdb_all=npoint_pdb
  88       call work_partition_pmf(npoint_pdb_all,.true.)
  89       write (iout,*) "After scatter"
  90       write (iout,*) "scount_pmf",(scount_pmf(i),i=0,nprocs-1)
  91       call flush(iout)
  92       endif
  93       call MPI_Bcast(npdbtor(1,1),1,MPI_INTEGER,Master,WHAM_COMM,ierror)
  94       call MPI_Scatter(scount_pmf,1,MPI_INTEGER,npoint_pdb,1,
  95      &     MPI_INTEGER,Master,WHAM_COMM,ierror)
  96       write (iout,*) "After scatter scount npoint_pdb",npoint_pdb
  97       call flush(iout)
  98 c Distribute angles
  99       do j=1,3
 100         if (me.eq.Master) then
 101           do i=1,npoint_pdb_all
 102             bufin(i)=zz_pdb(j,i)
 103           enddo
 104         endif
 105         call MPI_Scatterv(bufin(1),scount_pmf,idispl_pmf,
 106      &    MPI_DOUBLE_PRECISION,
 107      &    bufout(1),npoint_pdb,MPI_DOUBLE_PRECISION,Master,
 108      &    WHAM_COMM,ierror)
 109         do i=1,npoint_pdb
 110           zz_pdb(j,i)=bufout(i)
 111         enddo
 112       enddo
 113       write (iout,*) "ZZ_pdb distributed"
 114       call flush(iout)
 115 C Distribute angle types
 116       do j=1,2
 117         if (me.eq.Master) then
 118           do i=1,npoint_pdb_all
 119             ibufin(i)=ipdbtyp(j,i)
 120           enddo
 121         endif
 122         call MPI_Scatterv(ibufin(1),scount_pmf,idispl_pmf,
 123      &    MPI_INTEGER,
 124      &    ibufout(1),npoint_pdb,MPI_INTEGER,Master,
 125      &    WHAM_COMM,ierror)
 126         do i=1,npoint_pdb
 127           ipdbtyp(j,i)=ibufout(i)
 128         enddo
 129       enddo
 130       write (iout,*) "ipdbtyp distributed"
 131       call flush(iout)
 132 c Distribute resolutions
 133       if (me.eq.Master) then
 134         do i=1,npoint_pdb_all
 135           bufin(i)=resol(i)
 136         enddo
 137       endif
 138       call MPI_Scatterv(bufin(1),scount_pmf,idispl_pmf,
 139      &  MPI_DOUBLE_PRECISION,
 140      &  resol(1),npoint_pdb,MPI_DOUBLE_PRECISION,Master,
 141      &  WHAM_COMM,ierror)
 142 c Check normalization of the resol array
 143       sumweight_pdb_=0.0d0
 144       do i=1,npoint_pdb
 145         i1 = ipdbtyp(1,i)
 146         i2 = ipdbtyp(2,i)
 147         sumweight_pdb_(i1,i2)=sumweight_pdb_(i1,i2)+resol(i)
 148       enddo
 149       write (iout,*) "Before REDUCE"
 150       call MPI_Reduce(sumweight_pdb_,sumweight_pdb,(ntyp+1)*(ntortyp+1),
 151      &  MPI_DOUBLE_PRECISION,MPI_SUM,Master,Comm1,ierror)
 152       write (iout,*) "After REDUCE"
 153
 154       if (me.eq.Master) then
 155
 156       write (iout,*)
 157      &  "The distributed sumweight_pdb array after normalization"
 158       do i1=0,ntortyp-1
 159         do i2=0,ntortyp-1
 160           write (2,*) i1,i2,sumweight_pdb(i1,i2)
 161           if (dabs(sumweight_pdb(i1,i2)-1.0d0).gt.1.0d-7) then
 162             write (iout,*) "!!!! CHECKSUM ERROR IN sumweight_pdb",
 163      &        i1,i2,sumweight_pdb(i1,i2)
 164             call MPI_Abort(MPI_COMM_WORLD,ierror)
 165             stop
 166           endif
 167         enddo
 168       enddo
 169
 170       endif
 171
 172       if (lprn) then
 173         write (iout,*) "Points asigned to the procesor"
 174         do i=1,npoint_pdb
 175           write(iout,'(i7,3f10.5,2i5,1pe10.2)')
 176      &      i,zz_pdb(1,i),zz_pdb(2,i),zz_pdb(3,i),
 177      &      ipdbtyp(1,i),ipdbtyp(2,i),resol(i)
 178         enddo
 179       endif
 180       n_calka = ((160-70)/incr_theta-1)**2*(360/incr_gam-1)
 181       write (iout,*) "n_calka",n_calka
 182       call work_partition_pmf(n_calka,.true.)
 183       istart_calka=indstart_pmf(me)
 184       iend_calka=indend_pmf(me)
 185       write (iout,*) "Processor",me," n_calka",n_calka,
 186      & " istart_calka",istart_calka," iend_calka",iend_calka
 187       call flush(iout)
 188 #endif
 189       return
 190       end