source/maxlik/src_FPy/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       include "COMMON.THERMAL"
  25       include "COMMON.TORCNSTR"
  26 C
  27 C The following is just to define auxiliary variables used in angle conversion
  28 C
  29       pi=4.0D0*datan(1.0D0)
  30       dwapi=2.0D0*pi
  31       dwapi3=dwapi/3.0D0
  32       pipol=0.5D0*pi
  33       deg2rad=pi/180.0D0
  34       rad2deg=1.0D0/deg2rad
  35       angmin=10.0D0*deg2rad
  36       Rgas = 1.987D-3
  37       eps_out = 80.0d0
  38 C
  39 C Define I/O units.
  40 C
  41       inp=    1
  42       iout=   2
  43       ipdbin= 3
  44       ipdb=   7
  45       imol2=  4
  46       igeom=  8
  47       intin=  9
  48       ithep= 11
  49       irotam=12
  50       itorp= 13
  51       itordp= 23
  52       ielep= 14
  53       isidep=15
  54       isidep1=22
  55       iscpp=25
  56       icbase=16
  57       ifourier=20
  58       istat= 17
  59       ientin=18
  60       ientout=19
  61       ibond=28
  62       isccor=29
  63 C
  64 C CSA I/O units (separated from others especially for Jooyoung)
  65 C
  66       icsa_rbank=30
  67       icsa_seed=31
  68       icsa_history=32
  69       icsa_bank=33
  70       icsa_bank1=34
  71       icsa_alpha=35
  72       icsa_alpha1=36
  73       icsa_bankt=37
  74       icsa_int=39
  75       icsa_bank_reminimized=38
  76       icsa_native_int=41
  77       icsa_in=40
  78 C
  79 C Set default weights of the energy terms.
  80 C
  81       wlong=1.0D0
  82       welec=1.0D0
  83       wtor =1.0D0
  84       wang =1.0D0
  85       wscloc=1.0D0
  86       wstrain=1.0D0
  87       wliptran=0.0d0
  88 C
  89 C Zero out tables.
  90 C
  91       ndih_constr=0
  92       do i=1,maxres2
  93         do j=1,3
  94           c(j,i)=0.0D0
  95           dc(j,i)=0.0D0
  96         enddo
  97       enddo
  98       do i=1,maxres
  99         do j=1,3
 100           xloc(j,i)=0.0D0
 101         enddo
 102       enddo
 103       do i=1,ntyp
 104         do j=1,ntyp
 105           aa(i,j)=0.0D0
 106           bb(i,j)=0.0D0
 107           augm(i,j)=0.0D0
 108           sigma(i,j)=0.0D0
 109           r0(i,j)=0.0D0
 110           chi(i,j)=0.0D0
 111         enddo
 112         do j=1,2
 113           bad(i,j)=0.0D0
 114         enddo
 115         chip(i)=0.0D0
 116         alp(i)=0.0D0
 117         sigma0(i)=0.0D0
 118         sigii(i)=0.0D0
 119         rr0(i)=0.0D0
 120         a0thet(i)=0.0D0
 121         do j=1,2
 122          do ichir1=-1,1
 123           do ichir2=-1,1
 124           athet(j,i,ichir1,ichir2)=0.0D0
 125           bthet(j,i,ichir1,ichir2)=0.0D0
 126           enddo
 127          enddo
 128         enddo
 129         do j=0,3
 130           polthet(j,i)=0.0D0
 131         enddo
 132         do j=1,3
 133           gthet(j,i)=0.0D0
 134         enddo
 135         theta0(i)=0.0D0
 136         sig0(i)=0.0D0
 137         sigc0(i)=0.0D0
 138         do j=1,maxlob
 139           bsc(j,i)=0.0D0
 140           do k=1,3
 141             censc(k,j,i)=0.0D0
 142           enddo
 143           do k=1,3
 144             do l=1,3
 145               gaussc(l,k,j,i)=0.0D0
 146             enddo
 147           enddo
 148           nlob(i)=0
 149         enddo
 150       enddo
 151       nlob(ntyp1)=0
 152       dsc(ntyp1)=0.0D0
 153       do iblock=1,2
 154       do i=1,maxtor
 155         itortyp(i)=0
 156         do j=1,maxtor
 157           do k=1,maxterm
 158             v1(k,j,i,iblock)=0.0D0
 159             v2(k,j,i,iblock)=0.0D0
 160           enddo
 161         enddo
 162       enddo
 163       enddo
 164       do i=1,maxres
 165         itype(i)=0
 166         itel(i)=0
 167       enddo
 168 C Initialize the bridge arrays
 169       ns=0
 170       nss=0
 171       nhpb=0
 172       do i=1,maxss
 173         iss(i)=0
 174       enddo
 175       do i=1,maxdim
 176         dhpb(i)=0.0D0
 177       enddo
 178       do i=1,maxres
 179         ihpb(i)=0
 180         jhpb(i)=0
 181       enddo
 182 C
 183 C Initialize timing.
 184 C
 185       call set_timers
 186 C
 187 C Initialize variables used in minimization.
 188 C
 189 c     maxfun=5000
 190 c     maxit=2000
 191       maxfun=500
 192       maxit=200
 193       tolf=1.0D-2
 194       rtolf=5.0D-4
 195 C
 196 C Initialize the variables responsible for the mode of gradient storage.
 197 C
 198       nfl=0
 199       icg=1
 200       do i=1,14
 201         do j=1,14
 202           if (print_order(i).eq.j) then
 203             iw(print_order(i))=j
 204             goto 1121
 205           endif
 206         enddo
 207 1121    continue
 208       enddo
 209       calc_grad=.false.
 210 C Set timers and counters for the respective routines
 211       t_func = 0.0d0
 212       t_grad = 0.0d0
 213       t_fhel = 0.0d0
 214       t_fbet = 0.0d0
 215       t_ghel = 0.0d0
 216       t_gbet = 0.0d0
 217       t_viol = 0.0d0
 218       t_gviol = 0.0d0
 219       n_func = 0
 220       n_grad = 0
 221       n_fhel = 0
 222       n_fbet = 0
 223       n_ghel = 0
 224       n_gbet = 0
 225       n_viol = 0
 226       n_gviol = 0
 227       n_map = 0
 228 #ifndef SPLITELE
 229       nprint_ene=nprint_ene-1
 230 #endif
 231       return
 232       end
 233 c-------------------------------------------------------------------------
 234       block data nazwy
 235       implicit real*8 (a-h,o-z)
 236       include 'DIMENSIONS'
 237       include 'DIMENSIONS.ZSCOPT'
 238       include 'COMMON.NAMES'
 239       include 'COMMON.WEIGHTS'
 240       include 'COMMON.FFIELD'
 241       data restyp /
 242      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 243      & 'DSG','DGN','DSN','DTH',
 244      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 245      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 246      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 247      &'AIB','ABU','D'/
 248       data onelet /
 249      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 250      &'a','y','w','v','l','i','f','m','c','x',
 251      &'C','M','F','I','L','V','W','Y','A','G','T',
 252      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 253       data potname /'LJ','LJK','BP','GB','GBV','MM'/
 254       data ename /
 255      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 256      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 257      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 258      &   "ESTR","EVDW2_14","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 259      &   "EAFM","ETHETC","EMPTY"/
 260       data wname /
 261      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 262      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 263      &   "WHPB","WVDWPP","WBOND","WSCP14","WSCCOR","WDIHC","WSC",
 264      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
 265       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 266      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.0d0,1.0d0,
 267      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
 268       data nprint_ene /25/
 269       data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,19,16,15,18,
 270      &  20,21,22,23,24,25/
 271       end
 272 c---------------------------------------------------------------------------
 273       subroutine init_int_table
 274       implicit real*8 (a-h,o-z)
 275       include 'DIMENSIONS'
 276       include 'DIMENSIONS.ZSCOPT'
 277 #ifdef MPI
 278       include 'mpif.h'
 279 #endif
 280 #ifdef MP
 281       include 'COMMON.INFO'
 282 #endif
 283       include 'COMMON.CHAIN'
 284       include 'COMMON.INTERACT'
 285       include 'COMMON.LOCAL'
 286       include 'COMMON.SBRIDGE'
 287       include 'COMMON.IOUNITS'
 288       logical scheck,lprint
 289       lprint=.false.
 290       do i=1,maxres
 291         nint_gr(i)=0
 292         nscp_gr(i)=0
 293         do j=1,maxint_gr
 294           istart(i,1)=0
 295           iend(i,1)=0
 296           ielstart(i)=0
 297           ielend(i)=0
 298           iscpstart(i,1)=0
 299           iscpend(i,1)=0
 300         enddo
 301       enddo
 302       ind_scint=0
 303       ind_scint_old=0
 304 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 305 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 306       do i=nnt,nct-1
 307         scheck=.false.
 308         do ii=1,nss
 309           if (ihpb(ii).eq.i+nres) then
 310             scheck=.true.
 311             jj=jhpb(ii)-nres
 312             goto 10
 313           endif
 314         enddo
 315    10   continue
 316 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 317         if (scheck) then
 318           if (jj.eq.i+1) then
 319             nint_gr(i)=1
 320             istart(i,1)=i+2
 321             iend(i,1)=nct
 322           else if (jj.eq.nct) then
 323             nint_gr(i)=1
 324             istart(i,1)=i+1
 325             iend(i,1)=nct-1
 326           else
 327             nint_gr(i)=2
 328             istart(i,1)=i+1
 329             iend(i,1)=jj-1
 330             istart(i,2)=jj+1
 331             iend(i,2)=nct
 332           endif
 333         else
 334           nint_gr(i)=1
 335           istart(i,1)=i+1
 336           iend(i,1)=nct
 337           ind_scint=int_scint+nct-i
 338         endif
 339       enddo
 340    12 continue
 341       iatsc_s=nnt
 342       iatsc_e=nct-1
 343       if (lprint) then
 344       write (iout,'(a)') 'Interaction array:'
 345       do i=iatsc_s,iatsc_e
 346         write (iout,'(i3,2(2x,2i3))')
 347      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 348       enddo
 349       endif
 350       ispp=2
 351       iatel_s=nnt
 352       iatel_e=nct-3
 353       do i=iatel_s,iatel_e
 354         ielstart(i)=i+4
 355         ielend(i)=nct-1
 356       enddo
 357       if (lprint) then
 358         write (iout,'(a)') 'Electrostatic interaction array:'
 359         do i=iatel_s,iatel_e
 360           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 361         enddo
 362       endif ! lprint
 363 c     iscp=3
 364       iscp=2
 365 C Partition the SC-p interaction array
 366       iatscp_s=nnt
 367       iatscp_e=nct-1
 368       do i=nnt,nct-1
 369         if (i.lt.nnt+iscp) then
 370           nscp_gr(i)=1
 371           iscpstart(i,1)=i+iscp
 372           iscpend(i,1)=nct
 373         elseif (i.gt.nct-iscp) then
 374           nscp_gr(i)=1
 375           iscpstart(i,1)=nnt
 376           iscpend(i,1)=i-iscp
 377         else
 378           nscp_gr(i)=2
 379           iscpstart(i,1)=nnt
 380           iscpend(i,1)=i-iscp
 381           iscpstart(i,2)=i+iscp
 382           iscpend(i,2)=nct
 383         endif
 384       enddo ! i
 385       if (lprint) then
 386         write (iout,'(a)') 'SC-p interaction array:'
 387         do i=iatscp_s,iatscp_e
 388           write (iout,'(i3,2(2x,2i3))')
 389      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 390         enddo
 391       endif ! lprint
 392 C Partition local interactions
 393       loc_start=2
 394       loc_end=nres-1
 395       ithet_start=3
 396       ithet_end=nres
 397       iturn3_start=nnt
 398       iturn3_end=nct-3
 399       iturn4_start=nnt
 400       iturn4_end=nct-4
 401       iphi_start=nnt+3
 402       iphi_end=nct
 403       idihconstr_start=1
 404       idihconstr_end=ndih_constr
 405       ithetaconstr_start=1
 406       ithetaconstr_end=ntheta_constr
 407       itau_start=4
 408       itau_end=nres
 409       return
 410       end
 411 c---------------------------------------------------------------------------
 412       subroutine int_partition(int_index,lower_index,upper_index,atom,
 413      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 414       implicit real*8 (a-h,o-z)
 415       include 'DIMENSIONS'
 416       include 'DIMENSIONS.ZSCOPT'
 417       include 'COMMON.IOUNITS'
 418       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 419      & first_atom,last_atom,int_gr,jat_start,jat_end
 420       logical lprn
 421       lprn=.false.
 422       if (lprn) write (iout,*) 'int_index=',int_index
 423       int_index_old=int_index
 424       int_index=int_index+last_atom-first_atom+1
 425       if (lprn)
 426      &   write (iout,*) 'int_index=',int_index,
 427      &               ' int_index_old',int_index_old,
 428      &               ' lower_index=',lower_index,
 429      &               ' upper_index=',upper_index,
 430      &               ' atom=',atom,' first_atom=',first_atom,
 431      &               ' last_atom=',last_atom
 432       if (int_index.ge.lower_index) then
 433         int_gr=int_gr+1
 434         if (at_start.eq.0) then
 435           at_start=atom
 436           jat_start=first_atom-1+lower_index-int_index_old
 437         else
 438           jat_start=first_atom
 439         endif
 440         if (lprn) write (iout,*) 'jat_start',jat_start
 441         if (int_index.ge.upper_index) then
 442           at_end=atom
 443           jat_end=first_atom-1+upper_index-int_index_old
 444           return1
 445         else
 446           jat_end=last_atom
 447         endif
 448         if (lprn) write (iout,*) 'jat_end',jat_end
 449       endif
 450       return
 451       end
 452 c------------------------------------------------------------------------------
 453       subroutine hpb_partition
 454       implicit real*8 (a-h,o-z)
 455       include 'DIMENSIONS'
 456       include 'DIMENSIONS.ZSCOPT'
 457       include 'COMMON.SBRIDGE'
 458       include 'COMMON.IOUNITS'
 459       link_start=1
 460       link_end=nhpb
 461 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 462 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 463 cd   &  ' link_end',link_end
 464       return
 465       end