source/maxlik/src_MD_T_maxlik-NEWCORR-PMF/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       include "COMMON.ENERGIES"
  27 C
  28 C The following is just to define auxiliary variables used in angle conversion
  29 C
  30       pi=4.0D0*datan(1.0D0)
  31       dwapi=2.0D0*pi
  32       dwapi3=dwapi/3.0D0
  33       pipol=0.5D0*pi
  34       deg2rad=pi/180.0D0
  35       rad2deg=1.0D0/deg2rad
  36       angmin=10.0D0*deg2rad
  37       Rgas = 1.987D-3
  38       eps_out = 80.0d0
  39 C
  40 C Define I/O units.
  41 C
  42       inp=    1
  43       iout=   2
  44       ipdbin= 3
  45       ipdb=   7
  46       imol2=  4
  47       igeom=  8
  48       intin=  9
  49       ithep= 11
  50       irotam=12
  51       itorp= 13
  52       itordp= 23
  53       ielep= 14
  54       isidep=15
  55       isidep1=22
  56       iscpp=25
  57       icbase=16
  58       ifourier=20
  59       istat= 17
  60       ientin=18
  61       ientout=19
  62       ibond=28
  63       isccor=29
  64 C
  65 C CSA I/O units (separated from others especially for Jooyoung)
  66 C
  67       icsa_rbank=30
  68       icsa_seed=31
  69       icsa_history=32
  70       icsa_bank=33
  71       icsa_bank1=34
  72       icsa_alpha=35
  73       icsa_alpha1=36
  74       icsa_bankt=37
  75       icsa_int=39
  76       icsa_bank_reminimized=38
  77       icsa_native_int=41
  78       icsa_in=40
  79 C
  80 C Set default weights of the energy terms.
  81 C
  82       wlong=1.0D0
  83       welec=1.0D0
  84       wtor =1.0D0
  85       wang =1.0D0
  86       wscloc=1.0D0
  87       wstrain=1.0D0
  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       enetb=0.0d0
 232       return
 233       end
 234 c-------------------------------------------------------------------------
 235       block data nazwy
 236       implicit real*8 (a-h,o-z)
 237       include 'DIMENSIONS'
 238       include 'DIMENSIONS.ZSCOPT'
 239       include 'COMMON.NAMES'
 240       include 'COMMON.WEIGHTS'
 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','MM'/
 255       data ename /
 256      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 257      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 258      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 259      &   "ESTR","EVDW2_14","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 260      &   "EAFM","ETHETC","EMPTY"/
 261       data wname /
 262      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 263      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 264      &   "WHPB","WVDWPP","WBOND","WSCP14","WSCCOR","WDIHC","WSC_T",
 265      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD"/
 266       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 267      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.0d0,1.0d0,
 268      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/
 269       data nprint_ene /25/
 270       data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,19,16,15,18,
 271      &  20,21,22,23,24,25/
 272       end
 273 c---------------------------------------------------------------------------
 274       subroutine init_int_table
 275       implicit real*8 (a-h,o-z)
 276       include 'DIMENSIONS'
 277       include 'DIMENSIONS.ZSCOPT'
 278 #ifdef MPI
 279       include 'mpif.h'
 280 #endif
 281 #ifdef MP
 282       include 'COMMON.INFO'
 283 #endif
 284       include 'COMMON.CHAIN'
 285       include 'COMMON.INTERACT'
 286       include 'COMMON.LOCAL'
 287       include 'COMMON.SBRIDGE'
 288       include 'COMMON.IOUNITS'
 289       logical scheck,lprint
 290       lprint=.false.
 291       do i=1,maxres
 292         nint_gr(i)=0
 293         nscp_gr(i)=0
 294         do j=1,maxint_gr
 295           istart(i,1)=0
 296           iend(i,1)=0
 297           ielstart(i)=0
 298           ielend(i)=0
 299           iscpstart(i,1)=0
 300           iscpend(i,1)=0
 301         enddo
 302       enddo
 303       ind_scint=0
 304       ind_scint_old=0
 305 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 306 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 307       do i=nnt,nct-1
 308         scheck=.false.
 309         do ii=1,nss
 310           if (ihpb(ii).eq.i+nres) then
 311             scheck=.true.
 312             jj=jhpb(ii)-nres
 313             goto 10
 314           endif
 315         enddo
 316    10   continue
 317 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 318         if (scheck) then
 319           if (jj.eq.i+1) then
 320             nint_gr(i)=1
 321             istart(i,1)=i+2
 322             iend(i,1)=nct
 323           else if (jj.eq.nct) then
 324             nint_gr(i)=1
 325             istart(i,1)=i+1
 326             iend(i,1)=nct-1
 327           else
 328             nint_gr(i)=2
 329             istart(i,1)=i+1
 330             iend(i,1)=jj-1
 331             istart(i,2)=jj+1
 332             iend(i,2)=nct
 333           endif
 334         else
 335           nint_gr(i)=1
 336           istart(i,1)=i+1
 337           iend(i,1)=nct
 338           ind_scint=int_scint+nct-i
 339         endif
 340       enddo
 341    12 continue
 342       iatsc_s=nnt
 343       iatsc_e=nct-1
 344       if (lprint) then
 345       write (iout,'(a)') 'Interaction array:'
 346       do i=iatsc_s,iatsc_e
 347         write (iout,'(i3,2(2x,2i3))')
 348      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 349       enddo
 350       endif
 351       ispp=2
 352       iatel_s=nnt
 353       iatel_e=nct-3
 354       do i=iatel_s,iatel_e
 355         ielstart(i)=i+4
 356         ielend(i)=nct-1
 357       enddo
 358       if (lprint) then
 359         write (iout,'(a)') 'Electrostatic interaction array:'
 360         do i=iatel_s,iatel_e
 361           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 362         enddo
 363       endif ! lprint
 364 c     iscp=3
 365       iscp=2
 366 C Partition the SC-p interaction array
 367       iatscp_s=nnt
 368       iatscp_e=nct-1
 369       do i=nnt,nct-1
 370         if (i.lt.nnt+iscp) then
 371           nscp_gr(i)=1
 372           iscpstart(i,1)=i+iscp
 373           iscpend(i,1)=nct
 374         elseif (i.gt.nct-iscp) then
 375           nscp_gr(i)=1
 376           iscpstart(i,1)=nnt
 377           iscpend(i,1)=i-iscp
 378         else
 379           nscp_gr(i)=2
 380           iscpstart(i,1)=nnt
 381           iscpend(i,1)=i-iscp
 382           iscpstart(i,2)=i+iscp
 383           iscpend(i,2)=nct
 384         endif
 385       enddo ! i
 386       if (lprint) then
 387         write (iout,'(a)') 'SC-p interaction array:'
 388         do i=iatscp_s,iatscp_e
 389           write (iout,'(i3,2(2x,2i3))')
 390      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 391         enddo
 392       endif ! lprint
 393 C Partition local interactions
 394       loc_start=2
 395       loc_end=nres-1
 396       ithet_start=3
 397       ithet_end=nres
 398       iturn3_start=nnt
 399       iturn3_end=nct-3
 400       iturn4_start=nnt
 401       iturn4_end=nct-4
 402       iphi_start=nnt+3
 403       iphi_end=nct
 404       idihconstr_start=1
 405       idihconstr_end=ndih_constr
 406       ithetaconstr_start=1
 407       ithetaconstr_end=ntheta_constr
 408       itau_start=4
 409       itau_end=nres
 410       return
 411       end
 412 c---------------------------------------------------------------------------
 413       subroutine int_partition(int_index,lower_index,upper_index,atom,
 414      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 415       implicit real*8 (a-h,o-z)
 416       include 'DIMENSIONS'
 417       include 'DIMENSIONS.ZSCOPT'
 418       include 'COMMON.IOUNITS'
 419       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 420      & first_atom,last_atom,int_gr,jat_start,jat_end
 421       logical lprn
 422       lprn=.false.
 423       if (lprn) write (iout,*) 'int_index=',int_index
 424       int_index_old=int_index
 425       int_index=int_index+last_atom-first_atom+1
 426       if (lprn)
 427      &   write (iout,*) 'int_index=',int_index,
 428      &               ' int_index_old',int_index_old,
 429      &               ' lower_index=',lower_index,
 430      &               ' upper_index=',upper_index,
 431      &               ' atom=',atom,' first_atom=',first_atom,
 432      &               ' last_atom=',last_atom
 433       if (int_index.ge.lower_index) then
 434         int_gr=int_gr+1
 435         if (at_start.eq.0) then
 436           at_start=atom
 437           jat_start=first_atom-1+lower_index-int_index_old
 438         else
 439           jat_start=first_atom
 440         endif
 441         if (lprn) write (iout,*) 'jat_start',jat_start
 442         if (int_index.ge.upper_index) then
 443           at_end=atom
 444           jat_end=first_atom-1+upper_index-int_index_old
 445           return1
 446         else
 447           jat_end=last_atom
 448         endif
 449         if (lprn) write (iout,*) 'jat_end',jat_end
 450       endif
 451       return
 452       end
 453 c------------------------------------------------------------------------------
 454       subroutine hpb_partition
 455       implicit real*8 (a-h,o-z)
 456       include 'DIMENSIONS'
 457       include 'DIMENSIONS.ZSCOPT'
 458       include 'COMMON.SBRIDGE'
 459       include 'COMMON.IOUNITS'
 460       link_start=1
 461       link_end=nhpb
 462 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 463 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 464 cd   &  ' link_end',link_end
 465       return
 466       end