source/unres/src_MIN/unres_min.F

   1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   2 C                                                                              C
   3 C                                U N R E S                                     C
   4 C                                                                              C
   5 C Program to carry out conformational search of proteins in an united-residue  C
   6 C approximation.                                                               C
   7 C                                                                              C
   8 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
   9       implicit real*8 (a-h,o-z)
  10       include 'DIMENSIONS'
  11
  12
  13 #ifdef MPI
  14       include 'mpif.h'
  15       include 'COMMON.SETUP'
  16 #endif
  17       include 'COMMON.TIME1'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.NAMES'
  20       include 'COMMON.GEO'
  21       include 'COMMON.HEADER'
  22       include 'COMMON.CONTROL'
  23       include 'COMMON.CONTACTS'
  24       include 'COMMON.CHAIN'
  25       include 'COMMON.VAR'
  26       include 'COMMON.IOUNITS'
  27       include 'COMMON.FFIELD'
  28 c      include 'COMMON.REMD'
  29 c      include 'COMMON.MD'
  30       include 'COMMON.SBRIDGE'
  31       double precision hrtime,mintime,sectime
  32       character*64 text_mode_calc(-2:14) /'test',
  33      & 'SC rotamer distribution',
  34      & 'Energy evaluation or minimization',
  35      & 'Regularization of PDB structure',
  36      & 'Threading of a sequence on PDB structures',
  37      & 'Monte Carlo (with minimization) ',
  38      & 'Energy minimization of multiple conformations',
  39      & 'Checking energy gradient',
  40      & 'Entropic sampling Monte Carlo (with minimization)',
  41      & 'Energy map',
  42      & 'CSA calculations',
  43      & 'Not used 9',
  44      & 'Not used 10',
  45      & 'Soft regularization of PDB structure',
  46      & 'Mesoscopic molecular dynamics (MD) ',
  47      & 'Not used 13',
  48      & 'Replica exchange molecular dynamics (REMD)'/
  49       external ilen
  50
  51 c      call memmon_print_usage()
  52
  53       call init_task
  54       if (me.eq.king)
  55      & write(iout,*)'### LAST MODIFIED  11/03/09 1:19PM by czarek'
  56       if (me.eq.king) call cinfo
  57 C Read force field parameters and job setup data
  58       call readrtns
  59       call flush(iout)
  60 C
  61       if (me.eq.king .or. .not. out1file) then
  62        write (iout,'(2a/)')
  63      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
  64      & ' calculation.'
  65        if (minim) write (iout,'(a)')
  66      &  'Conformations will be energy-minimized.'
  67        write (iout,'(80(1h*)/)')
  68       endif
  69       call flush(iout)
  70 #ifdef MPI
  71       if (fg_rank.gt.0) then
  72 C Fine-grain slaves just do energy and gradient components.
  73         call ergastulum ! slave workhouse in Latin
  74       else
  75 #endif
  76       if (modecalc.eq.0) then
  77         call exec_eeval_or_minim
  78       else if (modecalc.eq.5) then
  79          call exec_checkgrad
  80       else
  81         write (iout,'(a)') 'This calculation type is not supported',
  82      &   ModeCalc
  83       endif
  84 #ifdef MPI
  85       endif
  86 C Finish task.
  87       if (fg_rank.eq.0) call finish_task
  88 c      call memmon_print_usage()
  89 #ifdef TIMING
  90        call print_detailed_timing
  91 #endif
  92       call MPI_Finalize(ierr)
  93       stop 'Bye Bye...'
  94 #else
  95       call dajczas(tcpu(),hrtime,mintime,sectime)
  96       stop '********** Program terminated normally.'
  97 #endif
  98       end
  99 c---------------------------------------------------------------------------
 100       subroutine exec_eeval_or_minim
 101       implicit real*8 (a-h,o-z)
 102       include 'DIMENSIONS'
 103 #ifdef MPI
 104       include 'mpif.h'
 105 #endif
 106       include 'COMMON.SETUP'
 107       include 'COMMON.TIME1'
 108       include 'COMMON.INTERACT'
 109       include 'COMMON.NAMES'
 110       include 'COMMON.GEO'
 111       include 'COMMON.HEADER'
 112       include 'COMMON.CONTROL'
 113       include 'COMMON.CONTACTS'
 114       include 'COMMON.CHAIN'
 115       include 'COMMON.VAR'
 116       include 'COMMON.IOUNITS'
 117       include 'COMMON.FFIELD'
 118       include 'COMMON.SBRIDGE'
 119       common /srutu/ icall
 120       double precision energy(0:n_ene),varia(maxvar)
 121       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 122       if (indpdb.eq.0) call chainbuild
 123 #ifdef MPI
 124       time00=MPI_Wtime()
 125 #else
 126       time00=tcpu()
 127 #endif
 128       call chainbuild_cart
 129       call etotal(energy(0))
 130 #ifdef MPI
 131       time_ene=MPI_Wtime()-time00
 132 #else
 133       time_ene=tcpu()
 134 #endif
 135       write (iout,*) "Time for energy evaluation",time_ene
 136       print *,"after etotal"
 137       etota = energy(0)
 138       etot =etota
 139       call enerprint(energy(0))
 140 c      call hairpin(.true.,nharp,iharp)
 141 c      call secondary2(.true.)
 142       if (minim) then
 143
 144         if (dccart) then
 145           print *, 'Calling MINIM_DC'
 146 #ifdef MPI
 147           time1=MPI_WTIME()
 148 #else
 149           time1=tcpu()
 150 #endif
 151           call minim_dc(etot,iretcode,nfun)
 152         else
 153           if (indpdb.ne.0) then
 154             call bond_regular
 155             call chainbuild
 156           endif
 157           call geom_to_var(nvar,varia)
 158           print *,'Calling MINIMIZE.'
 159 #ifdef MPI
 160           time1=MPI_WTIME()
 161 #else
 162           time1=tcpu()
 163 #endif
 164           call minimize(etot,varia,iretcode,nfun)
 165         endif
 166         print *,'SUMSL return code is',iretcode,' eval ',nfun
 167 #ifdef MPI
 168         evals=nfun/(MPI_WTIME()-time1)
 169 #else
 170         evals=nfun/(tcpu()-time1)
 171 #endif
 172         print *,'# eval/s',evals
 173         print *,'refstr=',refstr
 174 c        call hairpin(.true.,nharp,iharp)
 175 c        call secondary2(.true.)
 176         call etotal(energy(0))
 177         etot = energy(0)
 178         call enerprint(energy(0))
 179
 180         call intout
 181         call briefout(0,etot)
 182 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 183           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 184           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 185           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 186 c      else
 187 c        print *,'refstr=',refstr
 188 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 189 c        call briefout(0,etot)
 190       endif
 191       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 192       if (outmol2) call mol2out(etot,titel(:32))
 193       return
 194       end
 195
 196       subroutine exec_checkgrad
 197       implicit real*8 (a-h,o-z)
 198       include 'DIMENSIONS'
 199 #ifdef MPI
 200       include 'mpif.h'
 201 #endif
 202       include 'COMMON.SETUP'
 203       include 'COMMON.TIME1'
 204       include 'COMMON.INTERACT'
 205       include 'COMMON.NAMES'
 206       include 'COMMON.GEO'
 207       include 'COMMON.HEADER'
 208       include 'COMMON.CONTROL'
 209       include 'COMMON.CONTACTS'
 210       include 'COMMON.CHAIN'
 211       include 'COMMON.VAR'
 212       include 'COMMON.IOUNITS'
 213       include 'COMMON.FFIELD'
 214 c      include 'COMMON.REMD'
 215       include 'COMMON.MD_'
 216       include 'COMMON.SBRIDGE'
 217       common /srutu/ icall
 218       double precision energy(0:max_ene)
 219 c      do i=2,nres
 220 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 221 c        if (itype(i).ne.10)
 222 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 223 c      enddo
 224       if (indpdb.eq.0) call chainbuild
 225 c      do i=0,nres
 226 c        do j=1,3
 227 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 228 c        enddo
 229 c      enddo
 230 c      do i=1,nres-1
 231 c        if (itype(i).ne.10) then
 232 c          do j=1,3
 233 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 234 c          enddo
 235 c        endif
 236 c      enddo
 237 c      do j=1,3
 238 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 239 c      enddo
 240       usampl=.true.
 241       totT=1.d0
 242       eq_time=0.0d0
 243 c      call read_fragments
 244       call chainbuild_cart
 245       call cartprint
 246       call intout
 247       icall=1
 248       call etotal(energy(0))
 249       etot = energy(0)
 250       call enerprint(energy(0))
 251       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 252       print *,'icheckgrad=',icheckgrad
 253       goto (10,20,30) icheckgrad
 254   10  call check_ecartint
 255       return
 256   20  call check_cartgrad
 257       return
 258   30  call check_eint
 259       return
 260       end