source/wham/src-M-SAXS-homology/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.TORCNSTR"
  25 C
  26 C The following is just to define auxiliary variables used in angle conversion
  27 C
  28       pi=4.0D0*datan(1.0D0)
  29       dwapi=2.0D0*pi
  30       dwapi3=dwapi/3.0D0
  31       pipol=0.5D0*pi
  32       deg2rad=pi/180.0D0
  33       rad2deg=1.0D0/deg2rad
  34       angmin=10.0D0*deg2rad
  35 C
  36 C Define I/O units.
  37 C
  38       inp=    1
  39       iout=   2
  40       ipdbin= 3
  41       ipdb=   7
  42       imol2=  4
  43       igeom=  8
  44       intin=  9
  45       ithep= 11
  46       irotam=12
  47       itorp= 13
  48       itordp= 23
  49       ielep= 14
  50       isidep=15
  51       isidep1=22
  52       iscpp=25
  53       icbase=16
  54       ifourier=20
  55       istat= 17
  56       ientin=18
  57       ientout=19
  58       ibond=28
  59       isccor=29
  60 C
  61 C WHAM files
  62 C
  63       ihist=30
  64       iweight=31
  65       izsc=32
  66 C Lipidic input file for parameters range 60-79
  67       iliptranpar=60
  68 C
  69 C Set default weights of the energy terms.
  70 C
  71       wlong=1.0D0
  72       welec=1.0D0
  73       wtor =1.0D0
  74       wang =1.0D0
  75       wscloc=1.0D0
  76       wstrain=1.0D0
  77 C
  78 C Zero out tables.
  79 C
  80       ndih_constr=0
  81       do i=1,maxres2
  82         do j=1,3
  83           c(j,i)=0.0D0
  84           dc(j,i)=0.0D0
  85         enddo
  86       enddo
  87       do i=1,maxres
  88         do j=1,3
  89           xloc(j,i)=0.0D0
  90         enddo
  91       enddo
  92       do i=1,ntyp
  93         do j=1,ntyp
  94           aa_lip(i,j)=0.0D0
  95           bb_lip(i,j)=0.0D0
  96           aa_aq(i,j)=0.0D0
  97           bb_aq(i,j)=0.0D0
  98           augm(i,j)=0.0D0
  99           sigma(i,j)=0.0D0
 100           r0(i,j)=0.0D0
 101           chi(i,j)=0.0D0
 102         enddo
 103         do j=1,2
 104           bad(i,j)=0.0D0
 105         enddo
 106         chip(i)=0.0D0
 107         alp(i)=0.0D0
 108         sigma0(i)=0.0D0
 109         sigii(i)=0.0D0
 110         rr0(i)=0.0D0
 111         a0thet(i)=0.0D0
 112         do j=1,2
 113          do ichir1=-1,1
 114           do ichir2=-1,1
 115           athet(j,i,ichir1,ichir2)=0.0D0
 116           bthet(j,i,ichir1,ichir2)=0.0D0
 117           enddo
 118          enddo
 119         enddo
 120         do j=0,3
 121           polthet(j,i)=0.0D0
 122         enddo
 123         do j=1,3
 124           gthet(j,i)=0.0D0
 125         enddo
 126         theta0(i)=0.0D0
 127         sig0(i)=0.0D0
 128         sigc0(i)=0.0D0
 129         do j=1,maxlob
 130           bsc(j,i)=0.0D0
 131           do k=1,3
 132             censc(k,j,i)=0.0D0
 133           enddo
 134           do k=1,3
 135             do l=1,3
 136               gaussc(l,k,j,i)=0.0D0
 137             enddo
 138           enddo
 139           nlob(i)=0
 140         enddo
 141       enddo
 142       nlob(ntyp1)=0
 143       dsc(ntyp1)=0.0D0
 144       do i=-maxtor,maxtor
 145         itortyp(i)=0
 146        do iblock=1,2
 147         do j=-maxtor,maxtor
 148           do k=1,maxterm
 149             v1(k,j,i,iblock)=0.0D0
 150             v2(k,j,i,iblock)=0.0D0
 151           enddo
 152         enddo
 153         enddo
 154       enddo
 155       do iblock=1,2
 156        do i=-maxtor,maxtor
 157         do j=-maxtor,maxtor
 158          do k=-maxtor,maxtor
 159           do l=1,maxtermd_1
 160             v1c(1,l,i,j,k,iblock)=0.0D0
 161             v1s(1,l,i,j,k,iblock)=0.0D0
 162             v1c(2,l,i,j,k,iblock)=0.0D0
 163             v1s(2,l,i,j,k,iblock)=0.0D0
 164           enddo !l
 165           do l=1,maxtermd_2
 166            do m=1,maxtermd_2
 167             v2c(m,l,i,j,k,iblock)=0.0D0
 168             v2s(m,l,i,j,k,iblock)=0.0D0
 169            enddo !m
 170           enddo !l
 171         enddo !k
 172        enddo !j
 173       enddo !i
 174       enddo !iblock
 175       do i=1,maxres
 176         itype(i)=0
 177         itel(i)=0
 178       enddo
 179 C Initialize the bridge arrays
 180       ns=0
 181       nss=0
 182       nhpb=0
 183       do i=1,maxss
 184         iss(i)=0
 185       enddo
 186       do i=1,maxdim
 187         dhpb(i)=0.0D0
 188       enddo
 189       do i=1,maxres
 190         ihpb(i)=0
 191         jhpb(i)=0
 192         dyn_ss_mask(i)=.false.
 193       enddo
 194 C
 195 C Initialize timing.
 196 C
 197       call set_timers
 198 C
 199 C Initialize variables used in minimization.
 200 C
 201 c     maxfun=5000
 202 c     maxit=2000
 203       maxfun=500
 204       maxit=200
 205       tolf=1.0D-2
 206       rtolf=5.0D-4
 207 C
 208 C Initialize the variables responsible for the mode of gradient storage.
 209 C
 210       nfl=0
 211       icg=1
 212       do i=1,14
 213         do j=1,14
 214           if (print_order(i).eq.j) then
 215             iw(print_order(i))=j
 216             goto 1121
 217           endif
 218         enddo
 219 1121    continue
 220       enddo
 221       calc_grad=.false.
 222 C Set timers and counters for the respective routines
 223       t_func = 0.0d0
 224       t_grad = 0.0d0
 225       t_fhel = 0.0d0
 226       t_fbet = 0.0d0
 227       t_ghel = 0.0d0
 228       t_gbet = 0.0d0
 229       t_viol = 0.0d0
 230       t_gviol = 0.0d0
 231       n_func = 0
 232       n_grad = 0
 233       n_fhel = 0
 234       n_fbet = 0
 235       n_ghel = 0
 236       n_gbet = 0
 237       n_viol = 0
 238       n_gviol = 0
 239       n_map = 0
 240 #ifndef SPLITELE
 241       nprint_ene=nprint_ene-1
 242 #endif
 243       return
 244       end
 245 c-------------------------------------------------------------------------
 246       block data nazwy
 247       implicit real*8 (a-h,o-z)
 248       include 'DIMENSIONS'
 249       include 'DIMENSIONS.ZSCOPT'
 250       include 'COMMON.NAMES'
 251       include 'COMMON.WEIGHTS'
 252       include 'COMMON.FFIELD'
 253       include 'COMMON.SHIELD'
 254       data restyp /
 255      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
 256      & 'DSG','DGN','DSN','DTH',
 257      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 258      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 259      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
 260      &'AIB','ABU','D'/
 261       data onelet /
 262      &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
 263      &'a','y','w','v','l','i','f','m','c','x',
 264      &'C','M','F','I','L','V','W','Y','A','G','T',
 265      &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
 266       data potname /'LJ','LJK','BP','GB','GBV'/
 267       data ename /
 268      1   "ESC-SC",
 269      2   "ESC-p",
 270      3   "Ep-p(el)",
 271      4   "ECORR4 ",
 272      5   "ECORR5 ",
 273      6   "ECORR6 ",
 274      7   "ECORR3 ",
 275      8   "ETURN3 ",
 276      9   "ETURN4 ",
 277      @   "ETURN6 ",
 278      1   "Ebend",
 279      2   "ESCloc",
 280      3   "ETORS ",
 281      4   "ETORSD ",
 282      5   "Edist",
 283      6   "Epp(VDW)",
 284      7   "EVDW2_14",
 285      8   "Ebond",
 286      9   "ESCcor",
 287      @   "EDIHC",
 288      1   "EVDW_T",
 289      2   "ELIPTRAN",
 290      3   "EAFM",
 291      4   "ETHETC",
 292      5   "ESHIELD",
 293      6   "ESAXS",
 294      7   "EHOMO",
 295      8   "EDFADIS",
 296      9   "EDFATOR",
 297      @   "EDFANEI",
 298      1   "EDFABET"/
 299       data wname /
 300 !            1       2       3       4       5        6        7
 301      &   "WSC   ","WSCP  ","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 302 !            8       9      10      11      12       13       14
 303      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR  ","WTORD",
 304 !           15      16      17      18      19       20       21
 305      &   "WHPB  ","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 306 !           22      23      24      25      26       27       28
 307      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFADIS",
 308 !           29      30      31
 309      &   "WDFATOR","WDFANEI","WDFABET"/
 310       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 311      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 312      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
 313 #ifdef DFA
 314 #if defined(SCP14) && defined(SPLITELE)
 315       data nprint_ene /31/
 316       data print_order/1,2,18,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 317      & 24,15,26,27,28,29,30,31,22,23,25,20/
 318 #elif defined(SCP14)
 319       data nprint_ene /30/
 320       data print_order/1,2,18,3,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 321      & 24,15,26,27,28,29,30,31,22,23,25,20,0/
 322 #elif defined(SPLITELE)
 323       data nprint_ene /30/
 324       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 325      & 24,15,26,27,28,29,30,31,22,23,25,20,0/
 326 #else
 327       data nprint_ene /29/
 328       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 329      & 24,15,26,27,28,29,30,31,22,23,25,20,2*0/
 330 #endif
 331 #else
 332 #if defined(SCP14) && defined(SPLITELE)
 333       data nprint_ene /27/
 334       data print_order/1,2,18,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 335      & 24,15,26,27,22,23,25,20,4*0/
 336 #elif defined(SCP14)
 337       data nprint_ene /26/
 338       data print_order/1,2,18,3,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 339      & 24,15,26,27,22,23,25,20,5*0/
 340 #elif defined(SPLITELE)
 341       data nprint_ene /26/
 342       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 343      & 24,15,26,27,22,23,25,20,5*0/
 344 #else
 345       data nprint_ene /25/
 346       data print_order/1,2,3,16,17,11,12,13,14,4,5,6,7,8,9,10,21,19,
 347      & 24,15,26,27,22,23,25,20,6*0/
 348 #endif
 349 #endif
 350       end
 351 c---------------------------------------------------------------------------
 352       subroutine init_int_table
 353       implicit real*8 (a-h,o-z)
 354       include 'DIMENSIONS'
 355       include 'DIMENSIONS.ZSCOPT'
 356 #ifdef MPI
 357       include 'mpif.h'
 358 #endif
 359 #ifdef MP
 360       include 'COMMON.INFO'
 361 #endif
 362       include 'COMMON.CHAIN'
 363       include 'COMMON.INTERACT'
 364       include 'COMMON.LOCAL'
 365       include 'COMMON.SBRIDGE'
 366       include 'COMMON.IOUNITS'
 367       include "COMMON.TORCNSTR"
 368       logical scheck,lprint
 369       lprint=.false.
 370       do i=1,maxres
 371         nint_gr(i)=0
 372         nscp_gr(i)=0
 373         do j=1,maxint_gr
 374           istart(i,1)=0
 375           iend(i,1)=0
 376           ielstart(i)=0
 377           ielend(i)=0
 378           iscpstart(i,1)=0
 379           iscpend(i,1)=0
 380         enddo
 381       enddo
 382       ind_scint=0
 383       ind_scint_old=0
 384 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 385 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 386       do i=nnt,nct-1
 387         scheck=.false.
 388         if (dyn_ss) goto 10
 389         do ii=1,nss
 390           if (ihpb(ii).eq.i+nres) then
 391             scheck=.true.
 392             jj=jhpb(ii)-nres
 393             goto 10
 394           endif
 395         enddo
 396    10   continue
 397 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 398         if (scheck) then
 399           if (jj.eq.i+1) then
 400             nint_gr(i)=1
 401             istart(i,1)=i+2
 402             iend(i,1)=nct
 403           else if (jj.eq.nct) then
 404             nint_gr(i)=1
 405             istart(i,1)=i+1
 406             iend(i,1)=nct-1
 407           else
 408             nint_gr(i)=2
 409             istart(i,1)=i+1
 410             iend(i,1)=jj-1
 411             istart(i,2)=jj+1
 412             iend(i,2)=nct
 413           endif
 414         else
 415           nint_gr(i)=1
 416           istart(i,1)=i+1
 417           iend(i,1)=nct
 418           ind_scint=int_scint+nct-i
 419         endif
 420       enddo
 421    12 continue
 422       iatsc_s=nnt
 423       iatsc_e=nct-1
 424       if (lprint) then
 425       write (iout,'(a)') 'Interaction array:'
 426       do i=iatsc_s,iatsc_e
 427         write (iout,'(i3,2(2x,2i3))')
 428      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 429       enddo
 430       endif
 431       ispp=2
 432       iatel_s=nnt
 433       iatel_e=nct-3
 434       do i=iatel_s,iatel_e
 435         ielstart(i)=i+4
 436         ielend(i)=nct-1
 437       enddo
 438       if (lprint) then
 439         write (iout,'(a)') 'Electrostatic interaction array:'
 440         do i=iatel_s,iatel_e
 441           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 442         enddo
 443       endif ! lprint
 444 c     iscp=3
 445       iscp=2
 446 C Partition the SC-p interaction array
 447       iatscp_s=nnt
 448       iatscp_e=nct-1
 449       do i=nnt,nct-1
 450         if (i.lt.nnt+iscp) then
 451           nscp_gr(i)=1
 452           iscpstart(i,1)=i+iscp
 453           iscpend(i,1)=nct
 454         elseif (i.gt.nct-iscp) then
 455           nscp_gr(i)=1
 456           iscpstart(i,1)=nnt
 457           iscpend(i,1)=i-iscp
 458         else
 459           nscp_gr(i)=2
 460           iscpstart(i,1)=nnt
 461           iscpend(i,1)=i-iscp
 462           iscpstart(i,2)=i+iscp
 463           iscpend(i,2)=nct
 464         endif
 465       enddo ! i
 466       if (lprint) then
 467         write (iout,'(a)') 'SC-p interaction array:'
 468         do i=iatscp_s,iatscp_e
 469           write (iout,'(i3,2(2x,2i3))')
 470      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 471         enddo
 472       endif ! lprint
 473 C Partition local interactions
 474       loc_start=2
 475       loc_end=nres-1
 476       ithet_start=3
 477       ithet_end=nres
 478       iturn3_start=nnt
 479       iturn3_end=nct-3
 480       iturn4_start=nnt
 481       iturn4_end=nct-4
 482       iphi_start=nnt+3
 483       iphi_end=nct
 484       idihconstr_start=1
 485       idihconstr_end=ndih_constr
 486       ithetaconstr_start=1
 487       ithetaconstr_end=ntheta_constr
 488       itau_start=4
 489       itau_end=nres
 490       return
 491       end
 492 c---------------------------------------------------------------------------
 493       subroutine int_partition(int_index,lower_index,upper_index,atom,
 494      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 495       implicit real*8 (a-h,o-z)
 496       include 'DIMENSIONS'
 497       include 'COMMON.IOUNITS'
 498       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 499      & first_atom,last_atom,int_gr,jat_start,jat_end
 500       logical lprn
 501       lprn=.false.
 502       if (lprn) write (iout,*) 'int_index=',int_index
 503       int_index_old=int_index
 504       int_index=int_index+last_atom-first_atom+1
 505       if (lprn)
 506      &   write (iout,*) 'int_index=',int_index,
 507      &               ' int_index_old',int_index_old,
 508      &               ' lower_index=',lower_index,
 509      &               ' upper_index=',upper_index,
 510      &               ' atom=',atom,' first_atom=',first_atom,
 511      &               ' last_atom=',last_atom
 512       if (int_index.ge.lower_index) then
 513         int_gr=int_gr+1
 514         if (at_start.eq.0) then
 515           at_start=atom
 516           jat_start=first_atom-1+lower_index-int_index_old
 517         else
 518           jat_start=first_atom
 519         endif
 520         if (lprn) write (iout,*) 'jat_start',jat_start
 521         if (int_index.ge.upper_index) then
 522           at_end=atom
 523           jat_end=first_atom-1+upper_index-int_index_old
 524           return1
 525         else
 526           jat_end=last_atom
 527         endif
 528         if (lprn) write (iout,*) 'jat_end',jat_end
 529       endif
 530       return
 531       end
 532 c------------------------------------------------------------------------------
 533       subroutine hpb_partition
 534       implicit real*8 (a-h,o-z)
 535       include 'DIMENSIONS'
 536       include 'COMMON.SBRIDGE'
 537       include 'COMMON.IOUNITS'
 538       link_start=1
 539       link_end=nhpb
 540       link_start_peak=1
 541       link_end_peak=npeak
 542       write (iout,*) 'HPB_PARTITION',
 543      &  ' nhpb',nhpb,' link_start=',link_start,
 544      &  ' link_end',link_end,' link_start_peak',link_start_peak,
 545      &  ' link_end_peak',link_end_peak
 546       return
 547       end