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 C
  71 c      if (modecalc.eq.-2) then
  72 c        call test
  73 c        stop
  74 c      else if (modecalc.eq.-1) then
  75 c        write(iout,*) "call check_sc_map next"
  76 c        call check_bond
  77 c        stop
  78 c      endif
  79 #ifdef MPI
  80       if (fg_rank.gt.0) then
  81 C Fine-grain slaves just do energy and gradient components.
  82         call ergastulum ! slave workhouse in Latin
  83       else
  84 #endif
  85       if (modecalc.eq.0) then
  86         call exec_eeval_or_minim
  87 c      else if (modecalc.eq.1) then
  88 c        call exec_regularize
  89 c      else if (modecalc.eq.2) then
  90 c        call exec_thread
  91 c      else if (modecalc.eq.3 .or. modecalc .eq.6) then
  92 c        call exec_MC
  93 c      else if (modecalc.eq.4) then
  94 c        call exec_mult_eeval_or_minim
  95       else if (modecalc.eq.5) then
  96          call exec_checkgrad
  97 c      else if (ModeCalc.eq.7) then
  98 c        call exec_map
  99 c      else if (ModeCalc.eq.8) then
 100 c        call exec_CSA
 101 c      else if (modecalc.eq.11) then
 102 c        call exec_softreg
 103 c      else if (modecalc.eq.12) then
 104 c        call exec_MD
 105 c      else if (modecalc.eq.14) then
 106 c        call exec_MREMD
 107       else
 108         write (iout,'(a)') 'This calculation type is not supported',
 109      &   ModeCalc
 110       endif
 111 #ifdef MPI
 112       endif
 113 C Finish task.
 114       if (fg_rank.eq.0) call finish_task
 115 c      call memmon_print_usage()
 116 #ifdef TIMING
 117        call print_detailed_timing
 118 #endif
 119       call MPI_Finalize(ierr)
 120       stop 'Bye Bye...'
 121 #else
 122       call dajczas(tcpu(),hrtime,mintime,sectime)
 123       stop '********** Program terminated normally.'
 124 #endif
 125       end
 126 c---------------------------------------------------------------------------
 127       subroutine exec_eeval_or_minim
 128       implicit real*8 (a-h,o-z)
 129       include 'DIMENSIONS'
 130 #ifdef MPI
 131       include 'mpif.h'
 132 #endif
 133       include 'COMMON.SETUP'
 134       include 'COMMON.TIME1'
 135       include 'COMMON.INTERACT'
 136       include 'COMMON.NAMES'
 137       include 'COMMON.GEO'
 138       include 'COMMON.HEADER'
 139       include 'COMMON.CONTROL'
 140       include 'COMMON.CONTACTS'
 141       include 'COMMON.CHAIN'
 142       include 'COMMON.VAR'
 143       include 'COMMON.IOUNITS'
 144       include 'COMMON.FFIELD'
 145 c      include 'COMMON.REMD'
 146 c      include 'COMMON.MD'
 147       include 'COMMON.SBRIDGE'
 148       common /srutu/ icall
 149       double precision energy(0:n_ene)
 150       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 151       if (indpdb.eq.0) call chainbuild
 152 c      time00=MPI_Wtime()
 153       call chainbuild_cart
 154 c      if (split_ene) then
 155 c       print *,"Processor",myrank," after chainbuild"
 156 c       icall=1
 157 c       call etotal_long(energy_long(0))
 158 c       write (iout,*) "Printing long range energy"
 159 c       call enerprint(energy_long(0))
 160 c       call etotal_short(energy_short(0))
 161 c       write (iout,*) "Printing short range energy"
 162 c       call enerprint(energy_short(0))
 163 c       do i=0,n_ene
 164 c         energy(i)=energy_long(i)+energy_short(i)
 165 c         write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 166 c       enddo
 167 c       write (iout,*) "Printing long+short range energy"
 168 c       call enerprint(energy(0))
 169 c      endif
 170       call etotal(energy(0))
 171 c      time_ene=MPI_Wtime()-time00
 172       write (iout,*) "Time for energy evaluation",time_ene
 173       print *,"after etotal"
 174       etota = energy(0)
 175       etot =etota
 176       call enerprint(energy(0))
 177 c      call hairpin(.true.,nharp,iharp)
 178 c      call secondary2(.true.)
 179       if (minim) then
 180
 181         if (dccart) then
 182           print *, 'Calling MINIM_DC'
 183 c          time1=MPI_WTIME()
 184           call minim_dc(etot,iretcode,nfun)
 185         else
 186           if (indpdb.ne.0) then
 187             call bond_regular
 188             call chainbuild
 189           endif
 190           call geom_to_var(nvar,varia)
 191           print *,'Calling MINIMIZE.'
 192 c          time1=MPI_WTIME()
 193           call minimize(etot,varia,iretcode,nfun)
 194         endif
 195         print *,'SUMSL return code is',iretcode,' eval ',nfun
 196 c        evals=nfun/(MPI_WTIME()-time1)
 197         print *,'# eval/s',evals
 198         print *,'refstr=',refstr
 199 c        call hairpin(.true.,nharp,iharp)
 200 c        call secondary2(.true.)
 201         call etotal(energy(0))
 202         etot = energy(0)
 203         call enerprint(energy(0))
 204
 205         call intout
 206         call briefout(0,etot)
 207 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 208           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 209           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 210           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 211 c      else
 212 c        print *,'refstr=',refstr
 213 c        if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 214 c        call briefout(0,etot)
 215       endif
 216       if (outpdb) call pdbout(etot,titel(:32),ipdb)
 217       if (outmol2) call mol2out(etot,titel(:32))
 218       return
 219       end
 220
 221       subroutine exec_checkgrad
 222       implicit real*8 (a-h,o-z)
 223       include 'DIMENSIONS'
 224 #ifdef MPI
 225       include 'mpif.h'
 226 #endif
 227       include 'COMMON.SETUP'
 228       include 'COMMON.TIME1'
 229       include 'COMMON.INTERACT'
 230       include 'COMMON.NAMES'
 231       include 'COMMON.GEO'
 232       include 'COMMON.HEADER'
 233       include 'COMMON.CONTROL'
 234       include 'COMMON.CONTACTS'
 235       include 'COMMON.CHAIN'
 236       include 'COMMON.VAR'
 237       include 'COMMON.IOUNITS'
 238       include 'COMMON.FFIELD'
 239 c      include 'COMMON.REMD'
 240       include 'COMMON.MD_'
 241       include 'COMMON.SBRIDGE'
 242       common /srutu/ icall
 243       double precision energy(0:max_ene)
 244 c      do i=2,nres
 245 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 246 c        if (itype(i).ne.10)
 247 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 248 c      enddo
 249       if (indpdb.eq.0) call chainbuild
 250 c      do i=0,nres
 251 c        do j=1,3
 252 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 253 c        enddo
 254 c      enddo
 255 c      do i=1,nres-1
 256 c        if (itype(i).ne.10) then
 257 c          do j=1,3
 258 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 259 c          enddo
 260 c        endif
 261 c      enddo
 262 c      do j=1,3
 263 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 264 c      enddo
 265       usampl=.true.
 266       totT=1.d0
 267       eq_time=0.0d0
 268 c      call read_fragments
 269       read(inp,*) t_bath
 270       call rescale_weights(t_bath)
 271       call chainbuild_cart
 272       call cartprint
 273       call intout
 274       icall=1
 275       call etotal(energy(0))
 276       etot = energy(0)
 277       call enerprint(energy(0))
 278       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 279       print *,'icheckgrad=',icheckgrad
 280       goto (10,20,30) icheckgrad
 281   10  call check_ecartint
 282       return
 283   20  call check_cartgrad
 284       return
 285   30  call check_eint
 286       return
 287       end