source/unres/src_Eshel/unres.F

   1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   2 C                                                                              C
   3 C                                U N R E S                                     C
   4 C                                                                              C
   5 C Version for use in parameter optimization on fixed set of decoys             C
   6 C                                                                              C
   7 C A. Liwo 12/14/13                                                             C
   8 C                                                                              C
   9 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
  10       implicit real*8 (a-h,o-z)
  11       include 'DIMENSIONS'
  12       include 'COMMON.TIME1'
  13       include 'COMMON.INTERACT'
  14       include 'COMMON.NAMES'
  15       include 'COMMON.GEO'
  16       include 'COMMON.HEADER'
  17       include 'COMMON.CONTROL'
  18       include 'COMMON.CONTACTS'
  19       include 'COMMON.CHAIN'
  20       include 'COMMON.VAR'
  21       include 'COMMON.IOUNITS'
  22       include 'COMMON.FFIELD'
  23       include 'COMMON.REMD'
  24       include 'COMMON.MD'
  25       include 'COMMON.SBRIDGE'
  26       double precision hrtime,mintime,sectime
  27       double precision energia(0:n_ene)
  28
  29 C Initializing variables, setting constants, translation of residue types
  30 C to numeric types, etc. MUST be called.
  31       call init_task
  32 C Read force field parameters and job setup data
  33       call readrtns
  34 C
  35 C
  36 #ifdef MPI
  37 With fine-graining energy, slaves compute only their energy chunks.
  38       if (fg_rank.gt.0) then
  39 C Fine-grain slaves just do energy and gradient components.
  40         call ergastulum ! slave workhouse in Latin
  41       else
  42 #endif
  43         if (indpdb.gt.0) then
  44           do ifile=1,npdbfile
  45             call pdbinput(ifile)
  46             call exec_eeval_or_minim(energia(0))
  47             call statout(ifile,energia(0))
  48           enddo
  49         else
  50           call exec_eeval_or_minim(energia(0))
  51           call statout(1,energia(0))
  52         endif
  53 #ifdef MPI
  54       endif
  55 C Finish task.
  56       if (fg_rank.eq.0) call finish_task
  57 #ifdef TIMING
  58        call print_detailed_timing
  59 #endif
  60       call MPI_Finalize(ierr)
  61       stop 'Bye Bye...'
  62 #else
  63       call dajczas(tcpu(),hrtime,mintime,sectime)
  64       stop '********** Program terminated normally.'
  65 #endif
  66       end
  67 c--------------------------------------------------------------------------
  68       subroutine exec_eeval_or_minim(energy)
  69       implicit real*8 (a-h,o-z)
  70       include 'DIMENSIONS'
  71 #ifdef MPI
  72       include 'mpif.h'
  73 #endif
  74       include 'COMMON.SETUP'
  75       include 'COMMON.TIME1'
  76       include 'COMMON.INTERACT'
  77       include 'COMMON.NAMES'
  78       include 'COMMON.GEO'
  79       include 'COMMON.HEADER'
  80       include 'COMMON.CONTROL'
  81       include 'COMMON.CONTACTS'
  82       include 'COMMON.CHAIN'
  83       include 'COMMON.VAR'
  84       include 'COMMON.IOUNITS'
  85       include 'COMMON.FFIELD'
  86       include 'COMMON.REMD'
  87       include 'COMMON.MD'
  88       include 'COMMON.SBRIDGE'
  89       include 'COMMON.ECOMPON'
  90       common /srutu/ icall
  91       double precision energy(0:n_ene)
  92       double precision energy_long(0:n_ene),energy_short(0:n_ene)
  93       double precision varia(maxvar)
  94       if (indpdb.eq.0) call chainbuild
  95 #ifdef MPI
  96       time00=MPI_Wtime()
  97 #else
  98       time00=tcpu()
  99 #endif
 100       do i=nnt+1,nct-1
 101         do j=1,3
 102           dc(j,i)=c(j,i+1)-c(j,i)
 103         enddo
 104       enddo
 105       if (nnt.gt.1) then
 106         do j=1,3
 107           dc(j,1)=dc(j,3)
 108           c(j,1)=c(j,2)-dc(j,1)
 109         enddo
 110       endif
 111       if (nct.lt.nres) then
 112         do j=1,3
 113           dc(j,nres-1)=dc(j,nres-3)
 114           c(j,nres)=c(j,nres)+dc(j,nres-1)
 115         enddo
 116       endif
 117       call cartprint
 118       call int_from_cart(.true.,.false.)
 119       write (iout,*) "Time for energy evaluation",time_ene
 120
 121 crc overlap test
 122       if (overlapsc) then
 123         print *, 'Calling OVERLAP_SC'
 124         call overlap_sc(fail)
 125       endif
 126
 127       if (searchsc) then
 128         call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 129         print *,'SC_move',nft_sc,etot
 130         write(iout,*) 'SC_move',nft_sc,etot
 131       endif
 132
 133       call etotal(energy(0))
 134 #ifdef MPI
 135       time_ene=MPI_Wtime()-time00
 136 #else
 137       time_ene=tcpu()-time00
 138 #endif
 139       if (regular) then
 140         call gen_dist_constr
 141         call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 142         call etotal(energy(0))
 143         energy(0)=energy(0)-energy(14)
 144         etot=energy(0)
 145         call enerprint(energy(0))
 146         call intout
 147         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 148         write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 149       else if (minim) then
 150         print *, 'Calling MINIM_DC'
 151 #ifdef MPI
 152         time1=MPI_WTIME()
 153 #else
 154         time1=tcpu()
 155 #endif
 156         call minim_dc(etot,iretcode,nfun)
 157         print *,'SUMSL return code is',iretcode,' eval ',nfun
 158 #ifdef MPI
 159         evals=nfun/(MPI_WTIME()-time1)
 160 #else
 161         evals=nfun/(tcpu()-time1)
 162 #endif
 163         print *,'# eval/s',evals
 164         print *,'refstr=',refstr
 165         call etotal(energy(0))
 166         etot = energy(0)
 167         call enerprint(energy(0))
 168
 169         call intout
 170         call briefout(0,etot)
 171         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 172         write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 173         write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 174         write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 175       else
 176         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 177       endif
 178       call enerprint(energy)
 179 #define DEBUG
 180 #ifdef DEBUG
 181 c Check the correctness of energy components
 182       evdw=0.0d0
 183       etor=0.0d0
 184       esccor=0.0d0
 185       do i=1,ntyp
 186         do j=1,ntyp
 187           evdw=evdw+vdwcompon(i,j)
 188           etor=etor+torcompon(i,j)
 189           esccor=esccor+sccorcompon(i,j)
 190         enddo
 191       enddo
 192       ebe=0.0d0
 193       esc=0.0d0
 194       evdw2=0.0d0
 195       etord=0.0d0
 196       do i=1,ntyp
 197         ebe=ebe+becompon(i)
 198         esc=esc+sccompon(i)
 199         evdw2=evdw2+vdw2compon(i)
 200         etord=etord+tordcompon(i)
 201       enddo
 202       write (iout,'(a8,1pe15.6)') "EVDW",evdw,"EVDW2",EVDW2,"EBEND",ebe,
 203      &  "ESCLOC",esc,"ETOR",etor,"ETORD",etord,"ESCCOR",esccor
 204 #endif
 205 #undef DEBUG
 206       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 207       if (outmol2) call mol2out(etot,titel(:32))
 208       return
 209       end
 210 c---------------------------------------------------------------------------