source/wham/src/initialize_p.F

   1       subroutine initialize
   2 C
   3 C Define constants and zero out tables.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   8 #ifdef MPI
   9       include 'mpif.h'
  10 #endif
  11       include 'COMMON.IOUNITS'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.INTERACT'
  14       include 'COMMON.GEO'
  15       include 'COMMON.LOCAL'
  16       include 'COMMON.TORSION'
  17       include 'COMMON.FFIELD'
  18       include 'COMMON.SBRIDGE'
  19       include 'COMMON.MINIM'
  20       include 'COMMON.DERIV'
  21       include "COMMON.WEIGHTS"
  22       include "COMMON.NAMES"
  23       include "COMMON.TIME1"
  24 C
  25 C The following is just to define auxiliary variables used in angle conversion
  26 C
  27       pi=4.0D0*datan(1.0D0)
  28       dwapi=2.0D0*pi
  29       dwapi3=dwapi/3.0D0
  30       pipol=0.5D0*pi
  31       deg2rad=pi/180.0D0
  32       rad2deg=1.0D0/deg2rad
  33       angmin=10.0D0*deg2rad
  34 C
  35 C Define I/O units.
  36 C
  37       inp=    1
  38       iout=   2
  39       ipdbin= 3
  40       ipdb=   7
  41       imol2=  4
  42       igeom=  8
  43       intin=  9
  44       ithep= 11
  45       irotam=12
  46       itorp= 13
  47       itordp= 23
  48       ielep= 14
  49       isidep=15
  50       isidep1=22
  51       iscpp=25
  52       icbase=16
  53       ifourier=20
  54       istat= 17
  55       ientin=18
  56       ientout=19
  57       ibond=28
  58       isccor=29
  59 C
  60 C WHAM files
  61 C
  62       ihist=30
  63       iweight=31
  64       izsc=32
  65 C
  66 C Set default weights of the energy terms.
  67 C
  68       wlong=1.0D0
  69       welec=1.0D0
  70       wtor =1.0D0
  71       wang =1.0D0
  72       wscloc=1.0D0
  73       wstrain=1.0D0
  74 C
  75 C Zero out tables.
  76 C
  77       ndih_constr=0
  78       do i=1,maxres2
  79         do j=1,3
  80           c(j,i)=0.0D0
  81           dc(j,i)=0.0D0
  82         enddo
  83       enddo
  84       do i=1,maxres
  85         do j=1,3
  86           xloc(j,i)=0.0D0
  87         enddo
  88       enddo
  89       do i=1,ntyp
  90         do j=1,ntyp
  91           aa(i,j)=0.0D0
  92           bb(i,j)=0.0D0
  93           augm(i,j)=0.0D0
  94           sigma(i,j)=0.0D0
  95           r0(i,j)=0.0D0
  96           chi(i,j)=0.0D0
  97         enddo
  98         do j=1,2
  99           bad(i,j)=0.0D0
 100         enddo
 101         chip(i)=0.0D0
 102         alp(i)=0.0D0
 103         sigma0(i)=0.0D0
 104         sigii(i)=0.0D0
 105         rr0(i)=0.0D0
 106         a0thet(i)=0.0D0
 107         do j=1,2
 108           athet(j,i)=0.0D0
 109           bthet(j,i)=0.0D0
 110         enddo
 111         do j=0,3
 112           polthet(j,i)=0.0D0
 113         enddo
 114         do j=1,3
 115           gthet(j,i)=0.0D0
 116         enddo
 117         theta0(i)=0.0D0
 118         sig0(i)=0.0D0
 119         sigc0(i)=0.0D0
 120         do j=1,maxlob
 121           bsc(j,i)=0.0D0
 122           do k=1,3
 123             censc(k,j,i)=0.0D0
 124           enddo
 125           do k=1,3
 126             do l=1,3
 127               gaussc(l,k,j,i)=0.0D0
 128             enddo
 129           enddo
 130           nlob(i)=0
 131         enddo
 132       enddo
 133       nlob(ntyp1)=0
 134       dsc(ntyp1)=0.0D0
 135       do i=1,maxtor
 136         itortyp(i)=0
 137         do j=1,maxtor
 138           do k=1,maxterm
 139             v1(k,j,i)=0.0D0
 140             v2(k,j,i)=0.0D0
 141           enddo
 142         enddo
 143       enddo
 144       do i=1,maxres
 145         itype(i)=0
 146         itel(i)=0
 147       enddo
 148 C Initialize the bridge arrays
 149       ns=0
 150       nss=0
 151       nhpb=0
 152       do i=1,maxss
 153         iss(i)=0
 154       enddo
 155       do i=1,maxdim
 156         dhpb(i)=0.0D0
 157       enddo
 158       do i=1,maxres
 159         ihpb(i)=0
 160         jhpb(i)=0
 161       enddo
 162       do i=1,maxres
 163         dyn_ss_mask(i)=.false.
 164       enddo
 165 C
 166 C Initialize timing.
 167 C
 168       call set_timers
 169 C
 170 C Initialize variables used in minimization.
 171 C
 172 c     maxfun=5000
 173 c     maxit=2000
 174       maxfun=500
 175       maxit=200
 176       tolf=1.0D-2
 177       rtolf=5.0D-4
 178 C
 179 C Initialize the variables responsible for the mode of gradient storage.
 180 C
 181       nfl=0
 182       icg=1
 183       do i=1,14
 184         do j=1,14
 185           if (print_order(i).eq.j) then
 186             iw(print_order(i))=j
 187             goto 1121
 188           endif
 189         enddo
 190 1121    continue
 191       enddo
 192       calc_grad=.false.
 193 C Set timers and counters for the respective routines
 194       t_func = 0.0d0
 195       t_grad = 0.0d0
 196       t_fhel = 0.0d0
 197       t_fbet = 0.0d0
 198       t_ghel = 0.0d0
 199       t_gbet = 0.0d0
 200       t_viol = 0.0d0
 201       t_gviol = 0.0d0
 202       n_func = 0
 203       n_grad = 0
 204       n_fhel = 0
 205       n_fbet = 0
 206       n_ghel = 0
 207       n_gbet = 0
 208       n_viol = 0
 209       n_gviol = 0
 210       n_map = 0
 211 #ifndef SPLITELE
 212       nprint_ene=nprint_ene-1
 213 #endif
 214       return
 215       end
 216 c-------------------------------------------------------------------------
 217       block data nazwy
 218       implicit real*8 (a-h,o-z)
 219       include 'DIMENSIONS'
 220       include 'DIMENSIONS.ZSCOPT'
 221       include 'COMMON.NAMES'
 222       include 'COMMON.WEIGHTS'
 223       include 'COMMON.FFIELD'
 224       data restyp /
 225      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 226      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 227       data onelet /
 228      &'C','M','F','I','L','V','W','Y','A','G','T',
 229      &'S','Q','N','E','D','H','R','K','P','X'/
 230       data potname /'LJ','LJK','BP','GB','GBV'/
 231       data ename /
 232      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 233      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 234      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 235      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
 236       data wname /
 237      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 238      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 239      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
 240       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 241      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 242      &    0.0d0,0.0/
 243       data nprint_ene /21/
 244       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 245      &  16,15,17,20,21/
 246       end
 247 c---------------------------------------------------------------------------
 248       subroutine init_int_table
 249       implicit real*8 (a-h,o-z)
 250       include 'DIMENSIONS'
 251       include 'DIMENSIONS.ZSCOPT'
 252 #ifdef MPI
 253       include 'mpif.h'
 254 #endif
 255 #ifdef MP
 256       include 'COMMON.INFO'
 257 #endif
 258       include 'COMMON.CHAIN'
 259       include 'COMMON.INTERACT'
 260       include 'COMMON.LOCAL'
 261       include 'COMMON.SBRIDGE'
 262       include 'COMMON.IOUNITS'
 263       logical scheck,lprint
 264 #ifdef MPL
 265       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 266      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 267 C... Determine the numbers of start and end SC-SC interaction
 268 C... to deal with by current processor.
 269       lprint=.false.
 270       if (lprint)
 271      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 272       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 273       MyRank=MyID-(MyGroup-1)*fgProcs
 274       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 275       if (lprint)
 276      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 277      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 278      &  ' my_sc_inde',my_sc_inde
 279       ind_sctint=0
 280       iatsc_s=0
 281       iatsc_e=0
 282 #endif
 283       lprint=.false.
 284       do i=1,maxres
 285         nint_gr(i)=0
 286         nscp_gr(i)=0
 287         do j=1,maxint_gr
 288           istart(i,1)=0
 289           iend(i,1)=0
 290           ielstart(i)=0
 291           ielend(i)=0
 292           iscpstart(i,1)=0
 293           iscpend(i,1)=0
 294         enddo
 295       enddo
 296       ind_scint=0
 297       ind_scint_old=0
 298 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 299 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 300       do i=nnt,nct-1
 301         scheck=.false.
 302         if (dyn_ss) go to 10
 303         do ii=1,nss
 304           if (ihpb(ii).eq.i+nres) then
 305             scheck=.true.
 306             jj=jhpb(ii)-nres
 307             goto 10
 308           endif
 309         enddo
 310    10   continue
 311 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 312         if (scheck) then
 313           if (jj.eq.i+1) then
 314 #ifdef MPL
 315             write (iout,*) 'jj=i+1'
 316             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 317      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 318 #else
 319             nint_gr(i)=1
 320             istart(i,1)=i+2
 321             iend(i,1)=nct
 322 #endif
 323           else if (jj.eq.nct) then
 324 #ifdef MPL
 325             write (iout,*) 'jj=nct'
 326             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 327      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 328 #else
 329             nint_gr(i)=1
 330             istart(i,1)=i+1
 331             iend(i,1)=nct-1
 332 #endif
 333           else
 334 #ifdef MPL
 335             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 336      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 337             ii=nint_gr(i)+1
 338             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 339      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 340 #else
 341             nint_gr(i)=2
 342             istart(i,1)=i+1
 343             iend(i,1)=jj-1
 344             istart(i,2)=jj+1
 345             iend(i,2)=nct
 346 #endif
 347           endif
 348         else
 349 #ifdef MPL
 350           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 351      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 352 #else
 353           nint_gr(i)=1
 354           istart(i,1)=i+1
 355           iend(i,1)=nct
 356           ind_scint=int_scint+nct-i
 357 #endif
 358         endif
 359 #ifdef MPL
 360         ind_scint_old=ind_scint
 361 #endif
 362       enddo
 363    12 continue
 364 #ifndef MPL
 365       iatsc_s=nnt
 366       iatsc_e=nct-1
 367 #endif
 368 #ifdef MPL
 369       if (lprint) then
 370         write (iout,*) 'Processor',MyID,' Group',MyGroup
 371         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 372       endif
 373 #endif
 374       if (lprint) then
 375       write (iout,'(a)') 'Interaction array:'
 376       do i=iatsc_s,iatsc_e
 377         write (iout,'(i3,2(2x,2i3))')
 378      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 379       enddo
 380       endif
 381       ispp=2
 382 #ifdef MPL
 383 C Now partition the electrostatic-interaction array
 384       npept=nct-nnt
 385       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 386       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 387       if (lprint)
 388      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 389      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 390      &               ' my_ele_inde',my_ele_inde
 391       iatel_s=0
 392       iatel_e=0
 393       ind_eleint=0
 394       ind_eleint_old=0
 395       do i=nnt,nct-3
 396         ijunk=0
 397         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 398      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 399       enddo ! i
 400    13 continue
 401 #else
 402       iatel_s=nnt
 403       iatel_e=nct-3
 404       do i=iatel_s,iatel_e
 405         ielstart(i)=i+2
 406         ielend(i)=nct-1
 407       enddo
 408 #endif
 409       if (lprint) then
 410         write (iout,'(a)') 'Electrostatic interaction array:'
 411         do i=iatel_s,iatel_e
 412           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 413         enddo
 414       endif ! lprint
 415 c     iscp=3
 416       iscp=2
 417 C Partition the SC-p interaction array
 418 #ifdef MPL
 419       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 420       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 421       if (lprint)
 422      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 423      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 424      &               ' my_scp_inde',my_scp_inde
 425       iatscp_s=0
 426       iatscp_e=0
 427       ind_scpint=0
 428       ind_scpint_old=0
 429       do i=nnt,nct-1
 430         if (i.lt.nnt+iscp) then
 431 cd        write (iout,*) 'i.le.nnt+iscp'
 432           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 433      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 434      &      iscpend(i,1),*14)
 435         else if (i.gt.nct-iscp) then
 436 cd        write (iout,*) 'i.gt.nct-iscp'
 437           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 438      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 439      &      iscpend(i,1),*14)
 440         else
 441           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 442      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 443      &      iscpend(i,1),*14)
 444           ii=nscp_gr(i)+1
 445           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 446      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 447      &      iscpend(i,ii),*14)
 448         endif
 449       enddo ! i
 450    14 continue
 451 #else
 452       iatscp_s=nnt
 453       iatscp_e=nct-1
 454       do i=nnt,nct-1
 455         if (i.lt.nnt+iscp) then
 456           nscp_gr(i)=1
 457           iscpstart(i,1)=i+iscp
 458           iscpend(i,1)=nct
 459         elseif (i.gt.nct-iscp) then
 460           nscp_gr(i)=1
 461           iscpstart(i,1)=nnt
 462           iscpend(i,1)=i-iscp
 463         else
 464           nscp_gr(i)=2
 465           iscpstart(i,1)=nnt
 466           iscpend(i,1)=i-iscp
 467           iscpstart(i,2)=i+iscp
 468           iscpend(i,2)=nct
 469         endif
 470       enddo ! i
 471 #endif
 472               if (lprint) then
 473         write (iout,'(a)') 'SC-p interaction array:'
 474         do i=iatscp_s,iatscp_e
 475           write (iout,'(i3,2(2x,2i3))')
 476      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 477         enddo
 478       endif ! lprint
 479 C Partition local interactions
 480 #ifdef MPL
 481       call int_bounds(nres-2,loc_start,loc_end)
 482       loc_start=loc_start+1
 483       loc_end=loc_end+1
 484       call int_bounds(nres-2,ithet_start,ithet_end)
 485       ithet_start=ithet_start+2
 486       ithet_end=ithet_end+2
 487       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 488       iphi_start=iphi_start+nnt+2
 489       iphi_end=iphi_end+nnt+2
 490       call int_bounds(nres-3,itau_start,itau_end)
 491       itau_start=itau_start+3
 492       itau_end=itau_end+3
 493       if (lprint) then
 494         write (iout,*) 'Processor:',MyID,
 495      & ' loc_start',loc_start,' loc_end',loc_end,
 496      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 497      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 498         write (*,*) 'Processor:',MyID,
 499      & ' loc_start',loc_start,' loc_end',loc_end,
 500      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 501      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 502       endif
 503       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 504         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 505      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 506      & ' SC-p interactions','were distributed among',fgprocs,
 507      & ' fine-grain processors.'
 508       endif
 509 #else
 510       loc_start=2
 511       loc_end=nres-1
 512       ithet_start=3
 513       ithet_end=nres
 514       iphi_start=nnt+3
 515       iphi_end=nct
 516       itau_start=4
 517       itau_end=nres
 518 #endif
 519       return
 520       end
 521 c---------------------------------------------------------------------------
 522       subroutine int_partition(int_index,lower_index,upper_index,atom,
 523      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 524       implicit real*8 (a-h,o-z)
 525       include 'DIMENSIONS'
 526       include 'COMMON.IOUNITS'
 527       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 528      & first_atom,last_atom,int_gr,jat_start,jat_end
 529       logical lprn
 530       lprn=.false.
 531       if (lprn) write (iout,*) 'int_index=',int_index
 532       int_index_old=int_index
 533       int_index=int_index+last_atom-first_atom+1
 534       if (lprn)
 535      &   write (iout,*) 'int_index=',int_index,
 536      &               ' int_index_old',int_index_old,
 537      &               ' lower_index=',lower_index,
 538      &               ' upper_index=',upper_index,
 539      &               ' atom=',atom,' first_atom=',first_atom,
 540      &               ' last_atom=',last_atom
 541       if (int_index.ge.lower_index) then
 542         int_gr=int_gr+1
 543         if (at_start.eq.0) then
 544           at_start=atom
 545           jat_start=first_atom-1+lower_index-int_index_old
 546         else
 547           jat_start=first_atom
 548         endif
 549         if (lprn) write (iout,*) 'jat_start',jat_start
 550         if (int_index.ge.upper_index) then
 551           at_end=atom
 552           jat_end=first_atom-1+upper_index-int_index_old
 553           return1
 554         else
 555           jat_end=last_atom
 556         endif
 557         if (lprn) write (iout,*) 'jat_end',jat_end
 558       endif
 559       return
 560       end
 561 c------------------------------------------------------------------------------
 562       subroutine hpb_partition
 563       implicit real*8 (a-h,o-z)
 564       include 'DIMENSIONS'
 565       include 'COMMON.SBRIDGE'
 566       include 'COMMON.IOUNITS'
 567 #ifdef MPL
 568       include 'COMMON.INFO'
 569       call int_bounds(nhpb,link_start,link_end)
 570 #else
 571       link_start=1
 572       link_end=nhpb
 573 #endif
 574 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 575 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 576 cd   &  ' link_end',link_end
 577       return
 578       end