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,i5)')
  82      &   'This calculation type is not supported',
  83      &   ModeCalc
  84       endif
  85 #ifdef MPI
  86       endif
  87 C Finish task.
  88       if (fg_rank.eq.0) call finish_task
  89 c      call memmon_print_usage()
  90 #ifdef TIMING
  91        call print_detailed_timing
  92 #endif
  93       call MPI_Finalize(ierr)
  94       stop 'Bye Bye...'
  95 #else
  96       call dajczas(tcpu(),hrtime,mintime,sectime)
  97       stop '********** Program terminated normally.'
  98 #endif
  99       end
 100 c---------------------------------------------------------------------------
 101       subroutine exec_eeval_or_minim
 102       implicit real*8 (a-h,o-z)
 103       include 'DIMENSIONS'
 104 #ifdef MPI
 105       include 'mpif.h'
 106 #endif
 107       include 'COMMON.SETUP'
 108       include 'COMMON.TIME1'
 109       include 'COMMON.INTERACT'
 110       include 'COMMON.NAMES'
 111       include 'COMMON.GEO'
 112       include 'COMMON.HEADER'
 113       include 'COMMON.CONTROL'
 114       include 'COMMON.CONTACTS'
 115       include 'COMMON.CHAIN'
 116       include 'COMMON.VAR'
 117       include 'COMMON.IOUNITS'
 118       include 'COMMON.FFIELD'
 119       include 'COMMON.SBRIDGE'
 120       common /srutu/ icall
 121       double precision energy(0:n_ene),varia(maxvar)
 122       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 123       if (indpdb.eq.0) call chainbuild
 124 #ifdef MPI
 125       time00=MPI_Wtime()
 126 #else
 127       time00=tcpu()
 128 #endif
 129       call chainbuild_cart
 130       call etotal(energy(0))
 131 #ifdef MPI
 132       time_ene=MPI_Wtime()-time00
 133 #else
 134       time_ene=tcpu()
 135 #endif
 136       write (iout,*) "Time for energy evaluation",time_ene
 137       print *,"after etotal"
 138       etota = energy(0)
 139       etot =etota
 140       call enerprint(energy(0))
 141 c      call hairpin(.true.,nharp,iharp)
 142 c      call secondary2(.true.)
 143       if (minim) then
 144
 145 crc overlap test
 146         if (overlapsc) then
 147           print *, 'Calling OVERLAP_SC'
 148           call overlap_sc(fail)
 149         endif
 150
 151         if (searchsc) then
 152           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 153           print *,'SC_move',nft_sc,etot
 154           write(iout,*) 'SC_move',nft_sc,etot
 155         endif
 156
 157         if (dccart) then
 158           print *, 'Calling MINIM_DC'
 159 #ifdef MPI
 160           time1=MPI_WTIME()
 161 #else
 162           time1=tcpu()
 163 #endif
 164           call minim_dc(etot,iretcode,nfun)
 165         else
 166           if (indpdb.ne.0) then
 167             call bond_regular
 168             call chainbuild
 169           endif
 170           call geom_to_var(nvar,varia)
 171           print *,'Calling MINIMIZE.'
 172 #ifdef MPI
 173           time1=MPI_WTIME()
 174 #else
 175           time1=tcpu()
 176 #endif
 177           call minimize(etot,varia,iretcode,nfun)
 178         endif
 179         print *,'SUMSL return code is',iretcode,' eval ',nfun
 180 #ifdef MPI
 181         evals=nfun/(MPI_WTIME()-time1)
 182 #else
 183         evals=nfun/(tcpu()-time1)
 184 #endif
 185         print *,'# eval/s',evals
 186         print *,'refstr=',refstr
 187 c        call hairpin(.true.,nharp,iharp)
 188 c        call secondary2(.true.)
 189         call etotal(energy(0))
 190         etot = energy(0)
 191         call enerprint(energy(0))
 192
 193         call intout
 194         call briefout(0,etot)
 195 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 196           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 197           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 198           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 199 c      else
 200 c        print *,'refstr=',refstr
 201 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 202 c        call briefout(0,etot)
 203       endif
 204       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 205       if (outmol2) call mol2out(etot,titel(:32))
 206       return
 207       end
 208
 209       subroutine exec_checkgrad
 210       implicit real*8 (a-h,o-z)
 211       include 'DIMENSIONS'
 212 #ifdef MPI
 213       include 'mpif.h'
 214 #endif
 215       include 'COMMON.SETUP'
 216       include 'COMMON.TIME1'
 217       include 'COMMON.INTERACT'
 218       include 'COMMON.NAMES'
 219       include 'COMMON.GEO'
 220       include 'COMMON.HEADER'
 221       include 'COMMON.CONTROL'
 222       include 'COMMON.CONTACTS'
 223       include 'COMMON.CHAIN'
 224       include 'COMMON.VAR'
 225       include 'COMMON.IOUNITS'
 226       include 'COMMON.FFIELD'
 227 c      include 'COMMON.REMD'
 228       include 'COMMON.MD_'
 229       include 'COMMON.SBRIDGE'
 230       common /srutu/ icall
 231       double precision energy(0:max_ene)
 232 c      do i=2,nres
 233 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 234 c        if (itype(i).ne.10)
 235 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 236 c      enddo
 237       if (indpdb.eq.0) call chainbuild
 238 c      do i=0,nres
 239 c        do j=1,3
 240 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 241 c        enddo
 242 c      enddo
 243 c      do i=1,nres-1
 244 c        if (itype(i).ne.10) then
 245 c          do j=1,3
 246 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 247 c          enddo
 248 c        endif
 249 c      enddo
 250 c      do j=1,3
 251 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 252 c      enddo
 253       usampl=.true.
 254       totT=1.d0
 255       eq_time=0.0d0
 256 c      call read_fragments
 257       call chainbuild_cart
 258       call cartprint
 259       call intout
 260       icall=1
 261       call etotal(energy(0))
 262       etot = energy(0)
 263       call enerprint(energy(0))
 264       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 265       print *,'icheckgrad=',icheckgrad
 266       goto (10,20,30) icheckgrad
 267   10  call check_ecartint
 268       return
 269   20  call check_cartgrad
 270       return
 271   30  call check_eint
 272       return
 273       end