source/unres/src-5hdiag-tmp/unres.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       include 'COMMON.REMD'
  29       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  4/25/08 7:29PM by adam'
  56       if (me.eq.king) call cinfo
  57 C Read force field parameters and job setup data
  58       call readrtns
  59 C
  60       write (iout,*) "After readrtns"
  61       call cartprint
  62       if (me.eq.king .or. .not. out1file) then
  63        write (iout,'(2a/)')
  64      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
  65      & ' calculation.'
  66        if (minim) write (iout,'(a)')
  67      &  'Conformations will be energy-minimized.'
  68        write (iout,'(80(1h*)/)')
  69       endif
  70       call flush(iout)
  71 C
  72       if (modecalc.eq.-2) then
  73         call test
  74         stop
  75       else if (modecalc.eq.-1) then
  76         write(iout,*) "call check_sc_map next"
  77         call check_bond
  78         stop
  79       endif
  80 #ifdef MPI
  81       if (fg_rank.gt.0) then
  82 C Fine-grain slaves just do energy and gradient components.
  83         call ergastulum ! slave workhouse in Latin
  84       else
  85 #endif
  86       if (modecalc.eq.0) then
  87         write (iout,*) "Calling exec_eeval_or_minim"
  88         call cartprint
  89         call exec_eeval_or_minim
  90       else if (modecalc.eq.1) then
  91         call exec_regularize
  92       else if (modecalc.eq.2) then
  93         call exec_thread
  94       else if (modecalc.eq.3 .or. modecalc .eq.6) then
  95         call exec_MC
  96       else if (modecalc.eq.4) then
  97         call exec_mult_eeval_or_minim
  98       else if (modecalc.eq.5) then
  99         call exec_checkgrad
 100       else if (ModeCalc.eq.7) then
 101         call exec_map
 102       else if (ModeCalc.eq.8) then
 103         call exec_CSA
 104       else if (modecalc.eq.11) then
 105         call exec_softreg
 106       else if (modecalc.eq.12) then
 107         call exec_MD
 108       else if (modecalc.eq.14) then
 109 #ifdef MPI
 110         call exec_MREMD
 111 #else
 112         write (iout,*) "Need a parallel version to run MREMD."
 113         stop
 114 #endif
 115       else
 116         write (iout,'(a)') 'This calculation type is not supported',
 117      &   ModeCalc
 118       endif
 119 #ifdef MPI
 120       endif
 121 C Finish task.
 122       if (fg_rank.eq.0) call finish_task
 123 c      call memmon_print_usage()
 124 #ifdef TIMING
 125        call print_detailed_timing
 126 #endif
 127       call MPI_Finalize(ierr)
 128       stop 'Bye Bye...'
 129 #else
 130       call dajczas(tcpu(),hrtime,mintime,sectime)
 131       stop '********** Program terminated normally.'
 132 #endif
 133       end
 134 c--------------------------------------------------------------------------
 135       subroutine exec_MD
 136       include 'DIMENSIONS'
 137 #ifdef MPI
 138       include "mpif.h"
 139 #endif
 140       include 'COMMON.SETUP'
 141       include 'COMMON.CONTROL'
 142       include 'COMMON.IOUNITS'
 143 c      if (me.eq.king .or. .not. out1file) then
 144 c        write (iout,*) "Calling chainbuild"
 145 c        call flush(iout)
 146 c      endif
 147       call chainbuild
 148 c      if (me.eq.king .or. .not. out1file) then
 149 c        write (iout,*) "Calling MD"
 150 c        call flush(iout)
 151 c      endif
 152       call MD
 153       return
 154       end
 155 c---------------------------------------------------------------------------
 156 #ifdef MPI
 157       subroutine exec_MREMD
 158       include 'DIMENSIONS'
 159 #ifdef MPI
 160       include "mpif.h"
 161 #endif
 162       include 'COMMON.SETUP'
 163       include 'COMMON.CONTROL'
 164       include 'COMMON.IOUNITS'
 165       include 'COMMON.REMD'
 166       if (me.eq.king .or. .not. out1file)
 167      &   write (iout,*) "Calling chainbuild"
 168       call chainbuild
 169       if (me.eq.king .or. .not. out1file)
 170      &   write (iout,*) "Calling REMD"
 171       if (remd_mlist) then
 172         call MREMD
 173       else
 174         do i=1,nrep
 175           remd_m(i)=1
 176         enddo
 177         call MREMD
 178       endif
 179       return
 180       end
 181 #endif
 182 c---------------------------------------------------------------------------
 183       subroutine exec_eeval_or_minim
 184       implicit real*8 (a-h,o-z)
 185       include 'DIMENSIONS'
 186 #ifdef MPI
 187       include 'mpif.h'
 188 #endif
 189       include 'COMMON.SETUP'
 190       include 'COMMON.TIME1'
 191       include 'COMMON.INTERACT'
 192       include 'COMMON.NAMES'
 193       include 'COMMON.GEO'
 194       include 'COMMON.HEADER'
 195       include 'COMMON.CONTROL'
 196       include 'COMMON.CONTACTS'
 197       include 'COMMON.CHAIN'
 198       include 'COMMON.VAR'
 199       include 'COMMON.IOUNITS'
 200       include 'COMMON.FFIELD'
 201       include 'COMMON.REMD'
 202       include 'COMMON.MD'
 203       include 'COMMON.SBRIDGE'
 204       common /srutu/ icall
 205       double precision energy(0:n_ene)
 206       double precision energy_long(0:n_ene),energy_short(0:n_ene)
 207       double precision varia(maxvar)
 208       if (indpdb.eq.0)     call chainbuild
 209       if (indpdb.ne.0) then
 210       dc(1,0)=c(1,1)
 211       dc(2,0)=c(2,1)
 212       dc(3,0)=c(3,1)
 213       endif
 214 #ifdef MPI
 215       time00=MPI_Wtime()
 216 #else
 217       time00=tcpu()
 218 #endif
 219       write (iout,*) "Energy evaluation/minimization"
 220       call chainbuild_cart
 221 c      print *,'dc',dc(1,0),dc(2,0),dc(3,0)
 222       if (split_ene) then
 223        print *,"Processor",myrank," after chainbuild"
 224        icall=1
 225        call etotal_long(energy_long(0))
 226        write (iout,*) "Printing long range energy"
 227        call enerprint(energy_long(0))
 228        call etotal_short(energy_short(0))
 229        write (iout,*) "Printing short range energy"
 230        call enerprint(energy_short(0))
 231        do i=0,n_ene
 232          energy(i)=energy_long(i)+energy_short(i)
 233 c         write (iout,*) i,energy_long(i),energy_short(i),energy(i)
 234        enddo
 235        write (iout,*) "Printing long+short range energy"
 236        call enerprint(energy(0))
 237       endif
 238       write(iout,*)"before etotal"
 239       call flush(iout)
 240       call etotal(energy(0))
 241       write(iout,*)"after etotal"
 242       call flush(iout)
 243 #ifdef MPI
 244       time_ene=MPI_Wtime()-time00
 245 #else
 246       time_ene=tcpu()-time00
 247 #endif
 248       write (iout,*) "Time for energy evaluation",time_ene
 249       print *,"after etotal"
 250       etota = energy(0)
 251       etot =etota
 252       call enerprint(energy(0))
 253       call hairpin(.true.,nharp,iharp)
 254         print *,'after hairpin'
 255       call secondary2(.true.)
 256         print *,'after secondary'
 257       if (minim) then
 258 crc overlap test
 259         if (overlapsc) then
 260           print *, 'Calling OVERLAP_SC'
 261           call overlap_sc(fail)
 262         endif
 263
 264         if (searchsc) then
 265           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
 266           print *,'SC_move',nft_sc,etot
 267           write(iout,*) 'SC_move',nft_sc,etot
 268         endif
 269
 270         if (dccart) then
 271           print *, 'Calling MINIM_DC'
 272 #ifdef MPI
 273           time1=MPI_WTIME()
 274 #else
 275           time1=tcpu()
 276 #endif
 277           call minim_dc(etot,iretcode,nfun)
 278         else
 279           if (indpdb.ne.0) then
 280             call bond_regular
 281             call chainbuild
 282           endif
 283           call geom_to_var(nvar,varia)
 284           print *,'Calling MINIMIZE.'
 285 #ifdef MPI
 286           time1=MPI_WTIME()
 287 #else
 288           time1=tcpu()
 289 #endif
 290           call minimize(etot,varia,iretcode,nfun)
 291         endif
 292         print *,'SUMSL return code is',iretcode,' eval ',nfun
 293 #ifdef MPI
 294         evals=nfun/(MPI_WTIME()-time1)
 295 #else
 296         evals=nfun/(tcpu()-time1)
 297 #endif
 298         print *,'# eval/s',evals
 299         print *,'refstr=',refstr
 300         call hairpin(.false.,nharp,iharp)
 301         print *,'after hairpin'
 302         call secondary2(.true.)
 303         print *,'after secondary'
 304         call etotal(energy(0))
 305         etot = energy(0)
 306         call enerprint(energy(0))
 307
 308         call intout
 309         call briefout(0,etot)
 310         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 311           write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 312           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
 313           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
 314       else
 315         print *,'refstr=',refstr
 316         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 317         call briefout(0,etot)
 318       endif
 319       if (outpdb) call pdbout(etot,titel(:50),ipdb)
 320       if (outmol2) call mol2out(etot,titel(:32))
 321       return
 322       end
 323 c---------------------------------------------------------------------------
 324       subroutine exec_regularize
 325       implicit real*8 (a-h,o-z)
 326       include 'DIMENSIONS'
 327 #ifdef MPI
 328       include 'mpif.h'
 329 #endif
 330       include 'COMMON.SETUP'
 331       include 'COMMON.TIME1'
 332       include 'COMMON.INTERACT'
 333       include 'COMMON.NAMES'
 334       include 'COMMON.GEO'
 335       include 'COMMON.HEADER'
 336       include 'COMMON.CONTROL'
 337       include 'COMMON.CONTACTS'
 338       include 'COMMON.CHAIN'
 339       include 'COMMON.VAR'
 340       include 'COMMON.IOUNITS'
 341       include 'COMMON.FFIELD'
 342       include 'COMMON.REMD'
 343       include 'COMMON.MD'
 344       include 'COMMON.SBRIDGE'
 345       double precision energy(0:n_ene)
 346
 347       call gen_dist_constr
 348       call sc_conf
 349       call intout
 350       call regularize(nct-nnt+1,etot,rms,cref(1,nnt),iretcode)
 351       call etotal(energy(0))
 352       energy(0)=energy(0)-energy(14)
 353       etot=energy(0)
 354       call enerprint(energy(0))
 355       call intout
 356       call briefout(0,etot)
 357       if (outpdb) call pdbout(etot,titel(:50),ipdb)
 358       if (outmol2) call mol2out(etot,titel(:32))
 359       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 360       write (iout,'(a,i3)') 'SUMSL return code:',iretcode
 361       return
 362       end
 363 c---------------------------------------------------------------------------
 364       subroutine exec_thread
 365       include 'DIMENSIONS'
 366 #ifdef MP
 367       include "mpif.h"
 368 #endif
 369       include "COMMON.SETUP"
 370       call thread_seq
 371       return
 372       end
 373 c---------------------------------------------------------------------------
 374       subroutine exec_MC
 375       implicit real*8 (a-h,o-z)
 376       include 'DIMENSIONS'
 377       character*10 nodeinfo
 378       double precision varia(maxvar)
 379 #ifdef MPI
 380       include "mpif.h"
 381 #endif
 382       include "COMMON.SETUP"
 383       include 'COMMON.CONTROL'
 384       call mcm_setup
 385       if (minim) then
 386 #ifdef MPI
 387         if (modecalc.eq.3) then
 388           call do_mcm(ipar)
 389         else
 390           call entmcm
 391         endif
 392 #else
 393         if (modecalc.eq.3) then
 394           call do_mcm(ipar)
 395         else
 396           call entmcm
 397         endif
 398 #endif
 399       else
 400         call monte_carlo
 401       endif
 402       return
 403       end
 404 c---------------------------------------------------------------------------
 405       subroutine exec_mult_eeval_or_minim
 406       implicit real*8 (a-h,o-z)
 407       include 'DIMENSIONS'
 408 #ifdef MPI
 409       include 'mpif.h'
 410       dimension muster(mpi_status_size)
 411 #endif
 412       include 'COMMON.SETUP'
 413       include 'COMMON.TIME1'
 414       include 'COMMON.INTERACT'
 415       include 'COMMON.NAMES'
 416       include 'COMMON.GEO'
 417       include 'COMMON.HEADER'
 418       include 'COMMON.CONTROL'
 419       include 'COMMON.CONTACTS'
 420       include 'COMMON.CHAIN'
 421       include 'COMMON.VAR'
 422       include 'COMMON.IOUNITS'
 423       include 'COMMON.FFIELD'
 424       include 'COMMON.REMD'
 425       include 'COMMON.MD'
 426       include 'COMMON.SBRIDGE'
 427       double precision varia(maxvar)
 428       dimension ind(6)
 429       double precision energy(0:max_ene)
 430       logical eof
 431       eof=.false.
 432 #ifdef MPI
 433       if(me.ne.king) then
 434         call minim_mcmf
 435         return
 436       endif
 437
 438       close (intin)
 439       open(intin,file=intinname,status='old')
 440       write (istat,'(a5,20a12)')"#    ",
 441      &  (wname(print_order(i)),i=1,nprint_ene)
 442       if (refstr) then
 443         write (istat,'(a5,20a12)')"#    ",
 444      &   (ename(print_order(i)),i=1,nprint_ene),
 445      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 446       else
 447         write (istat,'(a5,20a12)')"#    ",
 448      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 449       endif
 450
 451       if (.not.minim) then
 452         do while (.not. eof)
 453           if (read_cart) then
 454             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
 455             call read_x(intin,*11)
 456 #ifdef MPI
 457 c Broadcast the order to compute internal coordinates to the slaves.
 458             if (nfgtasks.gt.1)
 459      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 460 #endif
 461             call int_from_cart1(.false.)
 462           else
 463             read (intin,'(i5)',end=1100,err=1100) iconf
 464             call read_angles(intin,*11)
 465             call geom_to_var(nvar,varia)
 466             call chainbuild
 467           endif
 468           write (iout,'(a,i7)') 'Conformation #',iconf
 469           call etotal(energy(0))
 470           call briefout(iconf,energy(0))
 471           call enerprint(energy(0))
 472           etot=energy(0)
 473           if (refstr) then
 474             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 475             write (istat,'(i5,20(f12.3))') iconf,
 476      &      (energy(print_order(i)),i=1,nprint_ene),etot,
 477      &       rms,frac,frac_nn,co
 478 cjlee end
 479           else
 480             write (istat,'(i5,16(f12.3))') iconf,
 481      &     (energy(print_order(i)),i=1,nprint_ene),etot
 482           endif
 483         enddo
 484 1100    continue
 485         goto 1101
 486       endif
 487
 488       mm=0
 489       imm=0
 490       nft=0
 491       ene0=0.0d0
 492       n=0
 493       iconf=0
 494 c      do n=1,nzsc
 495       do while (.not. eof)
 496         mm=mm+1
 497         if (mm.lt.nodes) then
 498           if (read_cart) then
 499             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 500             call read_x(intin,*11)
 501 #ifdef MPI
 502 c Broadcast the order to compute internal coordinates to the slaves.
 503             if (nfgtasks.gt.1)
 504      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 505 #endif
 506             call int_from_cart1(.false.)
 507           else
 508             read (intin,'(i5)',end=11,err=11) iconf
 509             call read_angles(intin,*11)
 510             call geom_to_var(nvar,varia)
 511             call chainbuild
 512           endif
 513           write (iout,'(a,i7)') 'Conformation #',iconf
 514           n=n+1
 515          imm=imm+1
 516          ind(1)=1
 517          ind(2)=n
 518          ind(3)=0
 519          ind(4)=0
 520          ind(5)=0
 521          ind(6)=0
 522          ene0=0.0d0
 523          call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
 524      *                  ierr)
 525          call mpi_send(varia,nvar,mpi_double_precision,mm,
 526      *                  idreal,CG_COMM,ierr)
 527          call mpi_send(ene0,1,mpi_double_precision,mm,
 528      *                  idreal,CG_COMM,ierr)
 529 c         print *,'task ',n,' sent to worker ',mm,nvar
 530         else
 531          call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 532      *                 CG_COMM,muster,ierr)
 533          man=muster(mpi_source)
 534 c         print *,'receiving result from worker ',man,' (',iii1,iii,')'
 535          call mpi_recv(varia,nvar,mpi_double_precision,
 536      *               man,idreal,CG_COMM,muster,ierr)
 537          call mpi_recv(ene,1,
 538      *               mpi_double_precision,man,idreal,
 539      *               CG_COMM,muster,ierr)
 540          call mpi_recv(ene0,1,
 541      *               mpi_double_precision,man,idreal,
 542      *               CG_COMM,muster,ierr)
 543 c         print *,'result received from worker ',man,' sending now'
 544
 545           call var_to_geom(nvar,varia)
 546           call chainbuild
 547           call etotal(energy(0))
 548           iconf=ind(2)
 549           write (iout,*)
 550           write (iout,*)
 551           write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 552
 553           etot=energy(0)
 554           call enerprint(energy(0))
 555           call briefout(it,etot)
 556 c          if (minim) call briefout(it,etot)
 557           if (refstr) then
 558             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 559             write (istat,'(i5,19(f12.3))') iconf,
 560      &     (energy(print_order(i)),i=1,nprint_ene),etot,
 561      &     rms,frac,frac_nn,co
 562           else
 563             write (istat,'(i5,15(f12.3))') iconf,
 564      &     (energy(print_order(i)),i=1,nprint_ene),etot
 565           endif
 566
 567           imm=imm-1
 568           if (read_cart) then
 569             read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
 570             call read_x(intin,*11)
 571 #ifdef MPI
 572 c Broadcast the order to compute internal coordinates to the slaves.
 573             if (nfgtasks.gt.1)
 574      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 575 #endif
 576             call int_from_cart1(.false.)
 577           else
 578             read (intin,'(i5)',end=1101,err=1101) iconf
 579             call read_angles(intin,*11)
 580             call geom_to_var(nvar,varia)
 581             call chainbuild
 582           endif
 583           n=n+1
 584           imm=imm+1
 585           ind(1)=1
 586           ind(2)=n
 587           ind(3)=0
 588           ind(4)=0
 589           ind(5)=0
 590           ind(6)=0
 591           call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
 592      *                  ierr)
 593           call mpi_send(varia,nvar,mpi_double_precision,man,
 594      *                  idreal,CG_COMM,ierr)
 595           call mpi_send(ene0,1,mpi_double_precision,man,
 596      *                  idreal,CG_COMM,ierr)
 597           nf_mcmf=nf_mcmf+ind(4)
 598           nmin=nmin+1
 599         endif
 600       enddo
 601 11    continue
 602       do j=1,imm
 603         call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
 604      *               CG_COMM,muster,ierr)
 605         man=muster(mpi_source)
 606         call mpi_recv(varia,nvar,mpi_double_precision,
 607      *               man,idreal,CG_COMM,muster,ierr)
 608         call mpi_recv(ene,1,
 609      *               mpi_double_precision,man,idreal,
 610      *               CG_COMM,muster,ierr)
 611         call mpi_recv(ene0,1,
 612      *               mpi_double_precision,man,idreal,
 613      *               CG_COMM,muster,ierr)
 614
 615         call var_to_geom(nvar,varia)
 616         call chainbuild
 617         call etotal(energy(0))
 618         iconf=ind(2)
 619         write (iout,*)
 620         write (iout,*)
 621         write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
 622
 623         etot=energy(0)
 624         call enerprint(energy(0))
 625         call briefout(it,etot)
 626         if (refstr) then
 627           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 628           write (istat,'(i5,19(f12.3))') iconf,
 629      &   (energy(print_order(i)),i=1,nprint_ene),etot,
 630      &   rms,frac,frac_nn,co
 631         else
 632           write (istat,'(i5,15(f12.3))') iconf,
 633      &    (energy(print_order(i)),i=1,nprint_ene),etot
 634         endif
 635         nmin=nmin+1
 636       enddo
 637 1101  continue
 638       do i=1, nodes-1
 639          ind(1)=0
 640          ind(2)=0
 641          ind(3)=0
 642          ind(4)=0
 643          ind(5)=0
 644          ind(6)=0
 645          call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
 646      *                  ierr)
 647       enddo
 648 #else
 649       close (intin)
 650       open(intin,file=intinname,status='old')
 651       write (istat,'(a5,20a12)')"#    ",
 652      &   (wname(print_order(i)),i=1,nprint_ene)
 653       write (istat,'("#    ",20(1pe12.4))')
 654      &   (weights(print_order(i)),i=1,nprint_ene)
 655       if (refstr) then
 656         write (istat,'(a5,20a12)')"#    ",
 657      &   (ename(print_order(i)),i=1,nprint_ene),
 658      &   "ETOT total","RMSD","nat.contact","nnt.contact"
 659       else
 660         write (istat,'(a5,14a12)')"#    ",
 661      &   (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
 662       endif
 663       do while (.not. eof)
 664           if (read_cart) then
 665             read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
 666             call read_x(intin,*11)
 667 #ifdef MPI
 668 c Broadcast the order to compute internal coordinates to the slaves.
 669             if (nfgtasks.gt.1)
 670      &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
 671 #endif
 672             call int_from_cart1(.false.)
 673           else
 674             read (intin,'(i5)',end=11,err=11) iconf
 675             call read_angles(intin,*11)
 676             call geom_to_var(nvar,varia)
 677             call chainbuild
 678           endif
 679         write (iout,'(a,i7)') 'Conformation #',iconf
 680         if (minim) call minimize(etot,varia,iretcode,nfun)
 681         call etotal(energy(0))
 682
 683         etot=energy(0)
 684         call enerprint(energy(0))
 685         if (minim) call briefout(it,etot)
 686         if (refstr) then
 687           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 688           write (istat,'(i5,18(f12.3))') iconf,
 689      &   (energy(print_order(i)),i=1,nprint_ene),
 690      &   etot,rms,frac,frac_nn,co
 691 cjlee end
 692         else
 693           write (istat,'(i5,14(f12.3))') iconf,
 694      &   (energy(print_order(i)),i=1,nprint_ene),etot
 695         endif
 696       enddo
 697    11 continue
 698 #endif
 699       return
 700       end
 701 c---------------------------------------------------------------------------
 702       subroutine exec_checkgrad
 703       implicit real*8 (a-h,o-z)
 704       include 'DIMENSIONS'
 705 #ifdef MPI
 706       include 'mpif.h'
 707 #endif
 708       include 'COMMON.SETUP'
 709       include 'COMMON.TIME1'
 710       include 'COMMON.INTERACT'
 711       include 'COMMON.NAMES'
 712       include 'COMMON.GEO'
 713       include 'COMMON.HEADER'
 714       include 'COMMON.CONTROL'
 715       include 'COMMON.CONTACTS'
 716       include 'COMMON.CHAIN'
 717       include 'COMMON.VAR'
 718       include 'COMMON.IOUNITS'
 719       include 'COMMON.FFIELD'
 720       include 'COMMON.REMD'
 721       include 'COMMON.MD'
 722       include 'COMMON.SBRIDGE'
 723       common /srutu/ icall
 724       double precision energy(0:max_ene)
 725 c      print *,"A TU?"
 726 c      do i=2,nres
 727 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 728 c        if (itype(i).ne.10)
 729 c     &      vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
 730 c      enddo
 731       if (indpdb.eq.0) call chainbuild
 732 c      do i=0,nres
 733 c        do j=1,3
 734 c          dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
 735 c        enddo
 736 c      enddo
 737 c      do i=1,nres-1
 738 c        if (itype(i).ne.10) then
 739 c          do j=1,3
 740 c            dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
 741 c          enddo
 742 c        endif
 743 c      enddo
 744 c      do j=1,3
 745 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 746 c      enddo
 747 #ifdef UMB
 748       usampl=.true.
 749       scale_umb=.false.
 750 #ifdef PMF
 751       adaptive=.true.
 752 #endif
 753       totT=1.d0
 754       eq_time=0.0d0
 755       call read_fragments
 756       iset=1
 757       nperm=1
 758       print *, "AFTER read fragments"
 759            write (iout,*) "iset",iset
 760            if (loc_qlike) then
 761            write(iout,*) "fragment, weights, q0:"
 762            do i=1,nfrag_back
 763             write(iout,'(2i5,3(f8.1,f8.2))') ifrag_back(1,i,iset),
 764      &         ifrag_back(2,i,iset),
 765      &         wfrag_back(1,i,iset),qin_back(1,i,iset),
 766      &         wfrag_back(2,i,iset),qin_back(2,i,iset),
 767      &         wfrag_back(3,i,iset),qin_back(3,i,iset)
 768            enddo
 769            else
 770            write(iout,*) "fragment, weights:"
 771            do i=1,nfrag_back
 772             write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
 773      &         ifrag_back(2,i,iset),wfrag_back(1,i,iset),
 774      &         wfrag_back(2,i,iset),wfrag_back(3,i,iset)
 775            enddo
 776            endif
 777 #ifdef PMF
 778       call read_REMDpar
 779       call PMFread
 780 #endif
 781       call rescale_weights(t_bath)
 782       call chainbuild_cart
 783       print *,"chainbuild_cart"
 784       call cartprint
 785       print *,"After cartprint"
 786       call intout
 787       icall=1
 788       print *,"before ETOT"
 789       write (iout,*) "usampl",usampl
 790       call etotal(energy(0))
 791       etot = energy(0)
 792       call enerprint(energy(0))
 793       write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
 794       print *,'icheckgrad=',icheckgrad
 795 #endif
 796       goto (10,20,30) icheckgrad
 797   10  call check_ecartint
 798       return
 799   20  call check_cartgrad
 800       return
 801   30  call check_eint
 802       return
 803       end
 804 c---------------------------------------------------------------------------
 805       subroutine exec_map
 806 C Energy maps
 807       call map_read
 808       call map
 809       return
 810       end
 811 c---------------------------------------------------------------------------
 812       subroutine exec_CSA
 813 #ifdef MPI
 814       include "mpif.h"
 815 #endif
 816       include 'DIMENSIONS'
 817       include 'COMMON.IOUNITS'
 818 C Conformational Space Annealling programmed by Jooyoung Lee.
 819 C This method works only with parallel machines!
 820 #ifdef MPI
 821       call together
 822 #else
 823       write (iout,*) "CSA works on parallel machines only"
 824 #endif
 825       return
 826       end
 827 c---------------------------------------------------------------------------
 828       subroutine exec_softreg
 829       include 'DIMENSIONS'
 830       include 'COMMON.IOUNITS'
 831       include 'COMMON.CONTROL'
 832       double precision energy(0:max_ene)
 833       call chainbuild
 834       call etotal(energy(0))
 835       call enerprint(energy(0))
 836       if (.not.lsecondary) then
 837         write(iout,*) 'Calling secondary structure recognition'
 838         call secondary2(debug)
 839       else
 840         write(iout,*) 'Using secondary structure supplied in pdb'
 841       endif
 842
 843       call softreg
 844
 845       call etotal(energy(0))
 846       etot=energy(0)
 847       call enerprint(energy(0))
 848       call intout
 849       call briefout(0,etot)
 850       call secondary2(.true.)
 851       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
 852       return
 853       end