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 crc overlap test
 145         if (overlapsc) then
 146           print *, 'Calling OVERLAP_SC'
 147           call overlap_sc(fail)
 148         endif
 149
 150         if (searchsc) then
 151           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 152           print *,'SC_move',nft_sc,etot
 153           write(iout,*) 'SC_move',nft_sc,etot
 154         endif
 155
 156         if (dccart) then
 157           print *, 'Calling MINIM_DC'
 158 #ifdef MPI
 159           time1=MPI_WTIME()
 160 #else
 161           time1=tcpu()
 162 #endif
 163           call minim_dc(etot,iretcode,nfun)
 164         else
 165           if (indpdb.ne.0) then
 166             call bond_regular
 167             call chainbuild
 168           endif
 169           call geom_to_var(nvar,varia)
 170           print *,'Calling MINIMIZE.'
 171 #ifdef MPI
 172           time1=MPI_WTIME()
 173 #else
 174           time1=tcpu()
 175 #endif
 176           call minimize(etot,varia,iretcode,nfun)
 177         endif
 178         print *,'SUMSL return code is',iretcode,' eval ',nfun
 179 #ifdef MPI
 180         evals=nfun/(MPI_WTIME()-time1)
 181 #else
 182         evals=nfun/(tcpu()-time1)
 183 #endif
 184         print *,'# eval/s',evals
 185         print *,'refstr=',refstr
 186 c        call hairpin(.true.,nharp,iharp)
 187 c        call secondary2(.true.)
 188         call etotal(energy(0))
 189         etot = energy(0)
 190         call enerprint(energy(0))
 191
 192         call intout
 193         call briefout(0,etot)
 194 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 195           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 196           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 197           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 198 c      else
 199 c        print *,'refstr=',refstr
 200 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 201 c        call briefout(0,etot)
 202       endif
 203       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 204       if (outmol2) call mol2out(etot,titel(:32))
 205       return
 206       end
 207
 208       subroutine exec_checkgrad
 209       implicit real*8 (a-h,o-z)
 210       include 'DIMENSIONS'
 211 #ifdef MPI
 212       include 'mpif.h'
 213 #endif
 214       include 'COMMON.SETUP'
 215       include 'COMMON.TIME1'
 216       include 'COMMON.INTERACT'
 217       include 'COMMON.NAMES'
 218       include 'COMMON.GEO'
 219       include 'COMMON.HEADER'
 220       include 'COMMON.CONTROL'
 221       include 'COMMON.CONTACTS'
 222       include 'COMMON.CHAIN'
 223       include 'COMMON.VAR'
 224       include 'COMMON.IOUNITS'
 225       include 'COMMON.FFIELD'
 226 c      include 'COMMON.REMD'
 227       include 'COMMON.MD_'
 228       include 'COMMON.SBRIDGE'
 229       common /srutu/ icall
 230       double precision energy(0:max_ene)
 231 c      do i=2,nres
 232 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 233 c        if (itype(i).ne.10)
 234 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 235 c      enddo
 236       if (indpdb.eq.0) call chainbuild
 237 c      do i=0,nres
 238 c        do j=1,3
 239 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 240 c        enddo
 241 c      enddo
 242 c      do i=1,nres-1
 243 c        if (itype(i).ne.10) then
 244 c          do j=1,3
 245 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 246 c          enddo
 247 c        endif
 248 c      enddo
 249 c      do j=1,3
 250 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 251 c      enddo
 252       usampl=.true.
 253       totT=1.d0
 254       eq_time=0.0d0
 255 c      call read_fragments
 256       call chainbuild_cart
 257       call cartprint
 258       call intout
 259       icall=1
 260       call etotal(energy(0))
 261       etot = energy(0)
 262       call enerprint(energy(0))
 263       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 264       print *,'icheckgrad=',icheckgrad
 265       goto (10,20,30) icheckgrad
 266   10  call check_ecartint
 267       return
 268   20  call check_cartgrad
 269       return
 270   30  call check_eint
 271       return
 272       end