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