source/cluster/wham/src-HCD-5D/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 'sizesclu.dat'
   8       include 'COMMON.IOUNITS'
   9       include 'COMMON.CHAIN'
  10       include 'COMMON.INTERACT'
  11       include 'COMMON.GEO'
  12       include 'COMMON.LOCAL'
  13       include 'COMMON.TORSION'
  14       include 'COMMON.FFIELD'
  15       include 'COMMON.SBRIDGE'
  16       include 'COMMON.MINIM'
  17       include 'COMMON.DERIV'
  18       include "COMMON.NAMES"
  19       include "COMMON.TIME1"
  20 C
  21 C The following is just to define auxiliary variables used in angle conversion
  22 C
  23       pi=4.0D0*datan(1.0D0)
  24       dwapi=2.0D0*pi
  25       dwapi3=dwapi/3.0D0
  26       pipol=0.5D0*pi
  27       deg2rad=pi/180.0D0
  28       rad2deg=1.0D0/deg2rad
  29       angmin=10.0D0*deg2rad
  30       Rgas = 1.987D-3
  31 C
  32 C Define I/O units.
  33 C
  34       inp=    1
  35       iout=   2
  36       ipdbin= 3
  37       ipdb=   7
  38       imol2= 18
  39       jplot= 19
  40       jstatin=10
  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       ibond=28
  56       isccor=29
  57       jrms=30
  58       iliptran=60
  59 C
  60 C Set default weights of the energy terms.
  61 C
  62       wlong=1.0D0
  63       welec=1.0D0
  64       wtor =1.0D0
  65       wang =1.0D0
  66       wscloc=1.0D0
  67       wstrain=1.0D0
  68 C
  69 C Zero out tables.
  70 C
  71       ndih_constr=0
  72       do i=1,maxres2
  73         do j=1,3
  74           c(j,i)=0.0D0
  75           dc(j,i)=0.0D0
  76         enddo
  77       enddo
  78       do i=1,maxres
  79         do j=1,3
  80           xloc(j,i)=0.0D0
  81         enddo
  82       enddo
  83       do i=1,ntyp
  84         do j=1,ntyp
  85           aa_aq(i,j)=0.0D0
  86           bb_aq(i,j)=0.0D0
  87           aa_lip(i,j)=0.0D0
  88           bb_lip(i,j)=0.0D0
  89           augm(i,j)=0.0D0
  90           sigma(i,j)=0.0D0
  91           r0(i,j)=0.0D0
  92           chi(i,j)=0.0D0
  93         enddo
  94         do j=1,2
  95           bad(i,j)=0.0D0
  96         enddo
  97         chip(i)=0.0D0
  98         alp(i)=0.0D0
  99         sigma0(i)=0.0D0
 100         sigii(i)=0.0D0
 101         rr0(i)=0.0D0
 102         a0thet(i)=0.0D0
 103         do j=1,2
 104          do ichir1=-1,1
 105           do ichir2=-1,1
 106           athet(j,i,ichir1,ichir2)=0.0D0
 107           bthet(j,i,ichir1,ichir2)=0.0D0
 108           enddo
 109          enddo
 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=-maxtor,maxtor
 136         itortyp(i)=0
 137        do iblock=1,2
 138         do j=-maxtor,maxtor
 139           do k=1,maxterm
 140             v1(k,j,i,iblock)=0.0D0
 141             v2(k,j,i,iblock)=0.0D0
 142            enddo
 143          enddo
 144        enddo
 145       enddo
 146       do iblock=1,2
 147        do i=-maxtor,maxtor
 148         do j=-maxtor,maxtor
 149          do k=-maxtor,maxtor
 150           do l=1,maxtermd_1
 151             v1c(1,l,i,j,k,iblock)=0.0D0
 152             v1s(1,l,i,j,k,iblock)=0.0D0
 153             v1c(2,l,i,j,k,iblock)=0.0D0
 154             v1s(2,l,i,j,k,iblock)=0.0D0
 155           enddo !l
 156           do l=1,maxtermd_2
 157            do m=1,maxtermd_2
 158             v2c(m,l,i,j,k,iblock)=0.0D0
 159             v2s(m,l,i,j,k,iblock)=0.0D0
 160            enddo !m
 161           enddo !l
 162         enddo !k
 163        enddo !j
 164       enddo !i
 165       enddo !iblock
 166       do i=1,maxres
 167         itype(i)=0
 168         itel(i)=0
 169       enddo
 170 C Initialize the bridge arrays
 171       ns=0
 172       nss=0
 173       nhpb=0
 174       do i=1,maxss
 175         iss(i)=0
 176       enddo
 177       do i=1,maxss
 178         dhpb(i)=0.0D0
 179       enddo
 180       do i=1,maxss
 181         ihpb(i)=0
 182         jhpb(i)=0
 183       enddo
 184 C
 185 C Initialize timing.
 186 C
 187       call set_timers
 188 C
 189 C Initialize variables used in minimization.
 190 C
 191 c     maxfun=5000
 192 c     maxit=2000
 193       maxfun=500
 194       maxit=200
 195       tolf=1.0D-2
 196       rtolf=5.0D-4
 197 C
 198 C Initialize the variables responsible for the mode of gradient storage.
 199 C
 200       nfl=0
 201       icg=1
 202       do i=1,14
 203         do j=1,14
 204           if (print_order(i).eq.j) then
 205             iw(print_order(i))=j
 206             goto 1121
 207           endif
 208         enddo
 209 1121    continue
 210       enddo
 211       calc_grad=.false.
 212 C Set timers and counters for the respective routines
 213       t_func = 0.0d0
 214       t_grad = 0.0d0
 215       t_fhel = 0.0d0
 216       t_fbet = 0.0d0
 217       t_ghel = 0.0d0
 218       t_gbet = 0.0d0
 219       t_viol = 0.0d0
 220       t_gviol = 0.0d0
 221       n_func = 0
 222       n_grad = 0
 223       n_fhel = 0
 224       n_fbet = 0
 225       n_ghel = 0
 226       n_gbet = 0
 227       n_viol = 0
 228       n_gviol = 0
 229       n_map = 0
 230 #ifndef SPLITELE
 231       nprint_ene=nprint_ene-1
 232 #endif
 233       return
 234       end
 235 c-------------------------------------------------------------------------
 236       block data nazwy
 237       implicit real*8 (a-h,o-z)
 238       include 'DIMENSIONS'
 239       include 'sizesclu.dat'
 240       include 'COMMON.NAMES'
 241       include 'COMMON.FFIELD'
 242       data restyp /
 243      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 244      & 'DSG','DGN','DSN','DTH',
 245      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 246      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 247      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 248      &'AIB','ABU','D'/
 249       data onelet /
 250      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 251      &'a','y','w','v','l','i','f','m','c','x',
 252      &'C','M','F','I','L','V','W','Y','A','G','T',
 253      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 254       data potname /'LJ','LJK','BP','GB','GBV'/
 255       data ename /
 256      1   "ESC-SC",
 257      2   "ESC-p",
 258      3   "Ep-p(el)",
 259      4   "ECORR4 ",
 260      5   "ECORR5 ",
 261      6   "ECORR6 ",
 262      7   "ECORR3 ",
 263      8   "ETURN3 ",
 264      9   "ETURN4 ",
 265      @   "ETURN6 ",
 266      1   "Ebend",
 267      2   "ESCloc",
 268      3   "ETORS ",
 269      4   "ETORSD ",
 270      5   "Edist",
 271      6   "Epp(VDW)",
 272      7   "EVDW2_14",
 273      8   "Ebond",
 274      9   "ESCcor",
 275      @   "EDIHC",
 276      1   "EVDW_T",
 277      2   "ELIPTRAN",
 278      3   "EAFM",
 279      4   "ETHETC",
 280      5   "ESHIELD",
 281      6   "ESAXS",
 282      7   "EHOMO",
 283      8   "EDFADIS",
 284      9   "EDFATOR",
 285      @   "EDFANEI",
 286      1   "EDFABET"/
 287       data wname /
 288 !            1       2       3       4       5        6        7
 289      &   "WSC   ","WSCP  ","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 290 !            8       9      10      11      12       13       14
 291      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR  ","WTORD",
 292 !           15      16      17      18      19       20       21
 293      &   "WHPB  ","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 294 !           22      23      24      25      26       27       28
 295      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFAD",
 296 !           29      30      31
 297      &   "WDFAT","WDFAN","WDFAB"/
 298 #ifdef DFA
 299 #if defined(SCP14) && defined(SPLITELE)
 300       data nprint_ene /31/
 301       data print_order/1,2,18,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 302      & 24,15,26,27,28,29,30,31,22,23,25,20/
 303 #elif defined(SCP14)
 304       data nprint_ene /30/
 305       data print_order/1,2,18,3,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 306      & 24,15,26,27,28,29,30,31,22,23,25,20,0/
 307 #elif defined(SPLITELE)
 308       data nprint_ene /30/
 309       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 310      & 24,15,26,27,28,29,30,31,22,23,25,20,0/
 311 #else
 312       data nprint_ene /29/
 313       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 314      & 24,15,26,27,28,29,30,31,22,23,25,20,2*0/
 315 #endif
 316 #else
 317 #if defined(SCP14) && defined(SPLITELE)
 318       data nprint_ene /27/
 319       data print_order/1,2,18,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 320      & 24,15,26,27,22,23,25,20,4*0/
 321 #elif defined(SCP14)
 322       data nprint_ene /26/
 323       data print_order/1,2,18,3,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 324      & 24,15,26,27,22,23,25,20,5*0/
 325 #elif defined(SPLITELE)
 326       data nprint_ene /26/
 327       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 328      & 24,15,26,27,22,23,25,20,5*0/
 329 #else
 330       data nprint_ene /25/
 331       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 332      & 24,15,26,27,22,23,25,20,6*0/
 333 #endif
 334 #endif
 335       end
 336 c---------------------------------------------------------------------------
 337       subroutine init_int_table
 338       implicit real*8 (a-h,o-z)
 339       include 'DIMENSIONS'
 340       include 'COMMON.CHAIN'
 341       include 'COMMON.INTERACT'
 342       include 'COMMON.LOCAL'
 343       include 'COMMON.SBRIDGE'
 344       include 'COMMON.IOUNITS'
 345       include "COMMON.TORCNSTR"
 346       logical scheck,lprint
 347       lprint=.false.
 348       do i=1,maxres
 349         nint_gr(i)=0
 350         nscp_gr(i)=0
 351         do j=1,maxint_gr
 352           istart(i,1)=0
 353           iend(i,1)=0
 354           ielstart(i)=0
 355           ielend(i)=0
 356           iscpstart(i,1)=0
 357           iscpend(i,1)=0
 358         enddo
 359       enddo
 360       ind_scint=0
 361       ind_scint_old=0
 362 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 363 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 364       do i=nnt,nct-1
 365         scheck=.false.
 366         if (dyn_ss) goto 10
 367         do ii=1,nss
 368           if (ihpb(ii).eq.i+nres) then
 369             scheck=.true.
 370             jj=jhpb(ii)-nres
 371             goto 10
 372           endif
 373         enddo
 374    10   continue
 375 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 376         if (scheck) then
 377           if (jj.eq.i+1) then
 378             nint_gr(i)=1
 379             istart(i,1)=i+2
 380             iend(i,1)=nct
 381           else if (jj.eq.nct) then
 382             nint_gr(i)=1
 383             istart(i,1)=i+1
 384             iend(i,1)=nct-1
 385           else
 386             nint_gr(i)=2
 387             istart(i,1)=i+1
 388             iend(i,1)=jj-1
 389             istart(i,2)=jj+1
 390             iend(i,2)=nct
 391           endif
 392         else
 393           nint_gr(i)=1
 394           istart(i,1)=i+1
 395           iend(i,1)=nct
 396           ind_scint=int_scint+nct-i
 397         endif
 398       enddo
 399    12 continue
 400       iatsc_s=nnt
 401       iatsc_e=nct-1
 402       if (lprint) then
 403       write (iout,'(a)') 'Interaction array:'
 404       do i=iatsc_s,iatsc_e
 405         write (iout,'(i3,2(2x,2i3))')
 406      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 407       enddo
 408       endif
 409       ispp=2
 410       iatel_s=nnt
 411       iatel_e=nct-3
 412       do i=iatel_s,iatel_e
 413         ielstart(i)=i+4
 414         ielend(i)=nct-1
 415       enddo
 416       if (lprint) then
 417         write (iout,'(a)') 'Electrostatic interaction array:'
 418         do i=iatel_s,iatel_e
 419           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 420         enddo
 421       endif ! lprint
 422 c     iscp=3
 423       iscp=2
 424 C Partition the SC-p interaction array
 425       iatscp_s=nnt
 426       iatscp_e=nct-1
 427       do i=nnt,nct-1
 428         if (i.lt.nnt+iscp) then
 429           nscp_gr(i)=1
 430           iscpstart(i,1)=i+iscp
 431           iscpend(i,1)=nct
 432         elseif (i.gt.nct-iscp) then
 433           nscp_gr(i)=1
 434           iscpstart(i,1)=nnt
 435           iscpend(i,1)=i-iscp
 436         else
 437           nscp_gr(i)=2
 438           iscpstart(i,1)=nnt
 439           iscpend(i,1)=i-iscp
 440           iscpstart(i,2)=i+iscp
 441           iscpend(i,2)=nct
 442         endif
 443       enddo ! i
 444       if (lprint) then
 445         write (iout,'(a)') 'SC-p interaction array:'
 446         do i=iatscp_s,iatscp_e
 447           write (iout,'(i3,2(2x,2i3))')
 448      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 449         enddo
 450       endif ! lprint
 451 C Partition local interactions
 452       loc_start=2
 453       loc_end=nres-1
 454       ithet_start=3
 455       ithet_end=nres
 456       iturn3_start=nnt
 457       iturn3_end=nct-3
 458       iturn4_start=nnt
 459       iturn4_end=nct-4
 460       iphi_start=nnt+3
 461       iphi_end=nct
 462       idihconstr_start=1
 463       idihconstr_end=ndih_constr
 464       ithetaconstr_start=1
 465       ithetaconstr_end=ntheta_constr
 466       itau_start=4
 467       itau_end=nres
 468       isaxs_start=1
 469       isaxs_end=nsaxs
 470       write (iout,*) "OSAXS_START",isaxs_start," ISAXS_END",isaxs_end
 471       return
 472       end
 473 c---------------------------------------------------------------------------
 474       subroutine int_partition(int_index,lower_index,upper_index,atom,
 475      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 476       implicit real*8 (a-h,o-z)
 477       include 'DIMENSIONS'
 478       include 'COMMON.IOUNITS'
 479       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 480      & first_atom,last_atom,int_gr,jat_start,jat_end
 481       logical lprn
 482       lprn=.false.
 483       if (lprn) write (iout,*) 'int_index=',int_index
 484       int_index_old=int_index
 485       int_index=int_index+last_atom-first_atom+1
 486       if (lprn)
 487      &   write (iout,*) 'int_index=',int_index,
 488      &               ' int_index_old',int_index_old,
 489      &               ' lower_index=',lower_index,
 490      &               ' upper_index=',upper_index,
 491      &               ' atom=',atom,' first_atom=',first_atom,
 492      &               ' last_atom=',last_atom
 493       if (int_index.ge.lower_index) then
 494         int_gr=int_gr+1
 495         if (at_start.eq.0) then
 496           at_start=atom
 497           jat_start=first_atom-1+lower_index-int_index_old
 498         else
 499           jat_start=first_atom
 500         endif
 501         if (lprn) write (iout,*) 'jat_start',jat_start
 502         if (int_index.ge.upper_index) then
 503           at_end=atom
 504           jat_end=first_atom-1+upper_index-int_index_old
 505           return1
 506         else
 507           jat_end=last_atom
 508         endif
 509         if (lprn) write (iout,*) 'jat_end',jat_end
 510       endif
 511       return
 512       end
 513 c------------------------------------------------------------------------------
 514       subroutine hpb_partition
 515       implicit real*8 (a-h,o-z)
 516       include 'DIMENSIONS'
 517       include 'COMMON.SBRIDGE'
 518       include 'COMMON.IOUNITS'
 519       link_start=1
 520       link_end=nhpb
 521       link_start_peak=1
 522       link_end_peak=npeak
 523       write (iout,*) 'HPB_PARTITION',
 524      &  ' nhpb',nhpb,' link_start=',link_start,
 525      &  ' link_end',link_end,' link_start_peak',link_start_peak,
 526      &  ' link_end_peak',link_end_peak
 527       return
 528       end
 529 c------------------------------------------------------------------------------
 530       subroutine homology_partition
 531       implicit real*8 (a-h,o-z)
 532       include 'DIMENSIONS'
 533       include 'COMMON.SBRIDGE'
 534       include 'COMMON.IOUNITS'
 535       include 'COMMON.CONTROL'
 536       include 'COMMON.HOMOLOGY'
 537       include 'COMMON.HOMRESTR'
 538       include 'COMMON.INTERACT'
 539 cd      write(iout,*)"homology_partition: lim_odl=",lim_odl,
 540 cd     &   " lim_dih",lim_dih
 541       link_start_homo=1
 542       link_end_homo=lim_odl
 543       idihconstr_start_homo=nnt+3
 544       idihconstr_end_homo=lim_dih+nnt-1+3
 545       write (iout,*)
 546      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
 547      &  ' link_end',link_end_homo,' lim_dih',lim_dih,
 548      &  ' idihconstr_start_homo',idihconstr_start_homo,
 549      &  ' idihconstr_end_homo',idihconstr_end_homo
 550       return
 551       end