source/wham/src-NEWSC-NEWCORR/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 C
 163 C Initialize timing.
 164 C
 165       call set_timers
 166 C
 167 C Initialize variables used in minimization.
 168 C
 169 c     maxfun=5000
 170 c     maxit=2000
 171       maxfun=500
 172       maxit=200
 173       tolf=1.0D-2
 174       rtolf=5.0D-4
 175 C
 176 C Initialize the variables responsible for the mode of gradient storage.
 177 C
 178       nfl=0
 179       icg=1
 180       do i=1,14
 181         do j=1,14
 182           if (print_order(i).eq.j) then
 183             iw(print_order(i))=j
 184             goto 1121
 185           endif
 186         enddo
 187 1121    continue
 188       enddo
 189       calc_grad=.false.
 190 C Set timers and counters for the respective routines
 191       t_func = 0.0d0
 192       t_grad = 0.0d0
 193       t_fhel = 0.0d0
 194       t_fbet = 0.0d0
 195       t_ghel = 0.0d0
 196       t_gbet = 0.0d0
 197       t_viol = 0.0d0
 198       t_gviol = 0.0d0
 199       n_func = 0
 200       n_grad = 0
 201       n_fhel = 0
 202       n_fbet = 0
 203       n_ghel = 0
 204       n_gbet = 0
 205       n_viol = 0
 206       n_gviol = 0
 207       n_map = 0
 208 #ifndef SPLITELE
 209       nprint_ene=nprint_ene-1
 210 #endif
 211       return
 212       end
 213 c-------------------------------------------------------------------------
 214       block data nazwy
 215       implicit real*8 (a-h,o-z)
 216       include 'DIMENSIONS'
 217       include 'DIMENSIONS.ZSCOPT'
 218       include 'COMMON.NAMES'
 219       include 'COMMON.WEIGHTS'
 220       include 'COMMON.FFIELD'
 221       include 'COMMON.INTERACT'
 222       data restyp /
 223      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 224      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 225       data onelet /
 226      &'C','M','F','I','L','V','W','Y','A','G','T',
 227      &'S','Q','N','E','D','H','R','K','P','X'/
 228       data potname /'LJ','LJK','BP','GB','GBV','MM'/
 229       data ename /
 230      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 231      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 232      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 233      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
 234       data wname /
 235      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 236      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 237      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
 238       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 239      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 240      &    0.0d0,0.0/
 241       data nprint_ene /21/
 242       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 243      &  16,15,17,20,21/
 244 c Dielectric constant of water
 245       data eps_out /80.0d0/
 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         do ii=1,nss
 303           if (ihpb(ii).eq.i+nres) then
 304             scheck=.true.
 305             jj=jhpb(ii)-nres
 306             goto 10
 307           endif
 308         enddo
 309    10   continue
 310 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 311         if (scheck) then
 312           if (jj.eq.i+1) then
 313 #ifdef MPL
 314             write (iout,*) 'jj=i+1'
 315             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 316      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 317 #else
 318             nint_gr(i)=1
 319             istart(i,1)=i+2
 320             iend(i,1)=nct
 321 #endif
 322           else if (jj.eq.nct) then
 323 #ifdef MPL
 324             write (iout,*) 'jj=nct'
 325             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 326      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 327 #else
 328             nint_gr(i)=1
 329             istart(i,1)=i+1
 330             iend(i,1)=nct-1
 331 #endif
 332           else
 333 #ifdef MPL
 334             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 335      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 336             ii=nint_gr(i)+1
 337             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 338      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 339 #else
 340             nint_gr(i)=2
 341             istart(i,1)=i+1
 342             iend(i,1)=jj-1
 343             istart(i,2)=jj+1
 344             iend(i,2)=nct
 345 #endif
 346           endif
 347         else
 348 #ifdef MPL
 349           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 350      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 351 #else
 352           nint_gr(i)=1
 353           istart(i,1)=i+1
 354           iend(i,1)=nct
 355           ind_scint=int_scint+nct-i
 356 #endif
 357         endif
 358 #ifdef MPL
 359         ind_scint_old=ind_scint
 360 #endif
 361       enddo
 362    12 continue
 363 #ifndef MPL
 364       iatsc_s=nnt
 365       iatsc_e=nct-1
 366 #endif
 367 #ifdef MPL
 368       if (lprint) then
 369         write (iout,*) 'Processor',MyID,' Group',MyGroup
 370         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 371       endif
 372 #endif
 373       if (lprint) then
 374       write (iout,'(a)') 'Interaction array:'
 375       do i=iatsc_s,iatsc_e
 376         write (iout,'(i3,2(2x,2i3))')
 377      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 378       enddo
 379       endif
 380       ispp=2
 381 #ifdef MPL
 382 C Now partition the electrostatic-interaction array
 383       npept=nct-nnt
 384       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 385       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 386       if (lprint)
 387      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 388      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 389      &               ' my_ele_inde',my_ele_inde
 390       iatel_s=0
 391       iatel_e=0
 392       ind_eleint=0
 393       ind_eleint_old=0
 394       do i=nnt,nct-3
 395         ijunk=0
 396         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 397      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 398       enddo ! i
 399    13 continue
 400 #else
 401       iatel_s=nnt
 402       iatel_e=nct-3
 403       do i=iatel_s,iatel_e
 404         ielstart(i)=i+2
 405         ielend(i)=nct-1
 406       enddo
 407 #endif
 408       if (lprint) then
 409         write (iout,'(a)') 'Electrostatic interaction array:'
 410         do i=iatel_s,iatel_e
 411           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 412         enddo
 413       endif ! lprint
 414 c     iscp=3
 415       iscp=2
 416 C Partition the SC-p interaction array
 417 #ifdef MPL
 418       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 419       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 420       if (lprint)
 421      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 422      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 423      &               ' my_scp_inde',my_scp_inde
 424       iatscp_s=0
 425       iatscp_e=0
 426       ind_scpint=0
 427       ind_scpint_old=0
 428       do i=nnt,nct-1
 429         if (i.lt.nnt+iscp) then
 430 cd        write (iout,*) 'i.le.nnt+iscp'
 431           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 432      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 433      &      iscpend(i,1),*14)
 434         else if (i.gt.nct-iscp) then
 435 cd        write (iout,*) 'i.gt.nct-iscp'
 436           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 437      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 438      &      iscpend(i,1),*14)
 439         else
 440           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 441      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 442      &      iscpend(i,1),*14)
 443           ii=nscp_gr(i)+1
 444           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 445      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 446      &      iscpend(i,ii),*14)
 447         endif
 448       enddo ! i
 449    14 continue
 450 #else
 451       iatscp_s=nnt
 452       iatscp_e=nct-1
 453       do i=nnt,nct-1
 454         if (i.lt.nnt+iscp) then
 455           nscp_gr(i)=1
 456           iscpstart(i,1)=i+iscp
 457           iscpend(i,1)=nct
 458         elseif (i.gt.nct-iscp) then
 459           nscp_gr(i)=1
 460           iscpstart(i,1)=nnt
 461           iscpend(i,1)=i-iscp
 462         else
 463           nscp_gr(i)=2
 464           iscpstart(i,1)=nnt
 465           iscpend(i,1)=i-iscp
 466           iscpstart(i,2)=i+iscp
 467           iscpend(i,2)=nct
 468         endif
 469       enddo ! i
 470 #endif
 471       if (lprint) then
 472         write (iout,'(a)') 'SC-p interaction array:'
 473         do i=iatscp_s,iatscp_e
 474           write (iout,'(i3,2(2x,2i3))')
 475      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 476         enddo
 477       endif ! lprint
 478 C Partition local interactions
 479 #ifdef MPL
 480       call int_bounds(nres-2,loc_start,loc_end)
 481       loc_start=loc_start+1
 482       loc_end=loc_end+1
 483       call int_bounds(nres-2,ithet_start,ithet_end)
 484       ithet_start=ithet_start+2
 485       ithet_end=ithet_end+2
 486       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 487       iphi_start=iphi_start+nnt+2
 488       iphi_end=iphi_end+nnt+2
 489       call int_bounds(nres-3,itau_start,itau_end)
 490       itau_start=itau_start+3
 491       itau_end=itau_end+3
 492       if (lprint) then
 493         write (iout,*) 'Processor:',MyID,
 494      & ' loc_start',loc_start,' loc_end',loc_end,
 495      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 496      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 497         write (*,*) 'Processor:',MyID,
 498      & ' loc_start',loc_start,' loc_end',loc_end,
 499      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 500      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 501       endif
 502       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 503         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 504      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 505      & ' SC-p interactions','were distributed among',fgprocs,
 506      & ' fine-grain processors.'
 507       endif
 508 #else
 509       loc_start=2
 510       loc_end=nres-1
 511       ithet_start=3
 512       ithet_end=nres
 513       iphi_start=nnt+3
 514       iphi_end=nct
 515       itau_start=4
 516       itau_end=nres
 517 #endif
 518       return
 519       end
 520 c---------------------------------------------------------------------------
 521       subroutine int_partition(int_index,lower_index,upper_index,atom,
 522      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 523       implicit real*8 (a-h,o-z)
 524       include 'DIMENSIONS'
 525       include 'COMMON.IOUNITS'
 526       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 527      & first_atom,last_atom,int_gr,jat_start,jat_end
 528       logical lprn
 529       lprn=.false.
 530       if (lprn) write (iout,*) 'int_index=',int_index
 531       int_index_old=int_index
 532       int_index=int_index+last_atom-first_atom+1
 533       if (lprn)
 534      &   write (iout,*) 'int_index=',int_index,
 535      &               ' int_index_old',int_index_old,
 536      &               ' lower_index=',lower_index,
 537      &               ' upper_index=',upper_index,
 538      &               ' atom=',atom,' first_atom=',first_atom,
 539      &               ' last_atom=',last_atom
 540       if (int_index.ge.lower_index) then
 541         int_gr=int_gr+1
 542         if (at_start.eq.0) then
 543           at_start=atom
 544           jat_start=first_atom-1+lower_index-int_index_old
 545         else
 546           jat_start=first_atom
 547         endif
 548         if (lprn) write (iout,*) 'jat_start',jat_start
 549         if (int_index.ge.upper_index) then
 550           at_end=atom
 551           jat_end=first_atom-1+upper_index-int_index_old
 552           return1
 553         else
 554           jat_end=last_atom
 555         endif
 556         if (lprn) write (iout,*) 'jat_end',jat_end
 557       endif
 558       return
 559       end
 560 c------------------------------------------------------------------------------
 561       subroutine hpb_partition
 562       implicit real*8 (a-h,o-z)
 563       include 'DIMENSIONS'
 564       include 'COMMON.SBRIDGE'
 565       include 'COMMON.IOUNITS'
 566 #ifdef MPL
 567       include 'COMMON.INFO'
 568       call int_bounds(nhpb,link_start,link_end)
 569 #else
 570       link_start=1
 571       link_end=nhpb
 572 #endif
 573 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 574 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 575 cd   &  ' link_end',link_end
 576       return
 577       end