source/wham/src-M-SAXS/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      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 269      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 270      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 271      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
 272      &   "EAFM","ETHETC","ESHIELD","ESAXS"/
 273       data wname /
 274      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 275      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 276      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 277      &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS"/
 278       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 279      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 280      &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
 281       data nprint_ene /22/
 282       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 283      &  16,15,17,20,21,24,22,23,26/
 284       end
 285 c---------------------------------------------------------------------------
 286       subroutine init_int_table
 287       implicit real*8 (a-h,o-z)
 288       include 'DIMENSIONS'
 289       include 'DIMENSIONS.ZSCOPT'
 290 #ifdef MPI
 291       include 'mpif.h'
 292 #endif
 293 #ifdef MP
 294       include 'COMMON.INFO'
 295 #endif
 296       include 'COMMON.CHAIN'
 297       include 'COMMON.INTERACT'
 298       include 'COMMON.LOCAL'
 299       include 'COMMON.SBRIDGE'
 300       include 'COMMON.IOUNITS'
 301       include "COMMON.TORCNSTR"
 302       logical scheck,lprint
 303       lprint=.false.
 304       do i=1,maxres
 305         nint_gr(i)=0
 306         nscp_gr(i)=0
 307         do j=1,maxint_gr
 308           istart(i,1)=0
 309           iend(i,1)=0
 310           ielstart(i)=0
 311           ielend(i)=0
 312           iscpstart(i,1)=0
 313           iscpend(i,1)=0
 314         enddo
 315       enddo
 316       ind_scint=0
 317       ind_scint_old=0
 318 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 319 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 320       do i=nnt,nct-1
 321         scheck=.false.
 322         if (dyn_ss) goto 10
 323         do ii=1,nss
 324           if (ihpb(ii).eq.i+nres) then
 325             scheck=.true.
 326             jj=jhpb(ii)-nres
 327             goto 10
 328           endif
 329         enddo
 330    10   continue
 331 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 332         if (scheck) then
 333           if (jj.eq.i+1) then
 334             nint_gr(i)=1
 335             istart(i,1)=i+2
 336             iend(i,1)=nct
 337           else if (jj.eq.nct) then
 338             nint_gr(i)=1
 339             istart(i,1)=i+1
 340             iend(i,1)=nct-1
 341           else
 342             nint_gr(i)=2
 343             istart(i,1)=i+1
 344             iend(i,1)=jj-1
 345             istart(i,2)=jj+1
 346             iend(i,2)=nct
 347           endif
 348         else
 349           nint_gr(i)=1
 350           istart(i,1)=i+1
 351           iend(i,1)=nct
 352           ind_scint=int_scint+nct-i
 353         endif
 354       enddo
 355    12 continue
 356       iatsc_s=nnt
 357       iatsc_e=nct-1
 358       if (lprint) then
 359       write (iout,'(a)') 'Interaction array:'
 360       do i=iatsc_s,iatsc_e
 361         write (iout,'(i3,2(2x,2i3))')
 362      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 363       enddo
 364       endif
 365       ispp=2
 366       iatel_s=nnt
 367       iatel_e=nct-3
 368       do i=iatel_s,iatel_e
 369         ielstart(i)=i+4
 370         ielend(i)=nct-1
 371       enddo
 372       if (lprint) then
 373         write (iout,'(a)') 'Electrostatic interaction array:'
 374         do i=iatel_s,iatel_e
 375           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 376         enddo
 377       endif ! lprint
 378 c     iscp=3
 379       iscp=2
 380 C Partition the SC-p interaction array
 381       iatscp_s=nnt
 382       iatscp_e=nct-1
 383       do i=nnt,nct-1
 384         if (i.lt.nnt+iscp) then
 385           nscp_gr(i)=1
 386           iscpstart(i,1)=i+iscp
 387           iscpend(i,1)=nct
 388         elseif (i.gt.nct-iscp) then
 389           nscp_gr(i)=1
 390           iscpstart(i,1)=nnt
 391           iscpend(i,1)=i-iscp
 392         else
 393           nscp_gr(i)=2
 394           iscpstart(i,1)=nnt
 395           iscpend(i,1)=i-iscp
 396           iscpstart(i,2)=i+iscp
 397           iscpend(i,2)=nct
 398         endif
 399       enddo ! i
 400       if (lprint) then
 401         write (iout,'(a)') 'SC-p interaction array:'
 402         do i=iatscp_s,iatscp_e
 403           write (iout,'(i3,2(2x,2i3))')
 404      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 405         enddo
 406       endif ! lprint
 407 C Partition local interactions
 408       loc_start=2
 409       loc_end=nres-1
 410       ithet_start=3
 411       ithet_end=nres
 412       iturn3_start=nnt
 413       iturn3_end=nct-3
 414       iturn4_start=nnt
 415       iturn4_end=nct-4
 416       iphi_start=nnt+3
 417       iphi_end=nct
 418       idihconstr_start=1
 419       idihconstr_end=ndih_constr
 420       ithetaconstr_start=1
 421       ithetaconstr_end=ntheta_constr
 422       itau_start=4
 423       itau_end=nres
 424       return
 425       end
 426 c---------------------------------------------------------------------------
 427       subroutine int_partition(int_index,lower_index,upper_index,atom,
 428      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 429       implicit real*8 (a-h,o-z)
 430       include 'DIMENSIONS'
 431       include 'COMMON.IOUNITS'
 432       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 433      & first_atom,last_atom,int_gr,jat_start,jat_end
 434       logical lprn
 435       lprn=.false.
 436       if (lprn) write (iout,*) 'int_index=',int_index
 437       int_index_old=int_index
 438       int_index=int_index+last_atom-first_atom+1
 439       if (lprn)
 440      &   write (iout,*) 'int_index=',int_index,
 441      &               ' int_index_old',int_index_old,
 442      &               ' lower_index=',lower_index,
 443      &               ' upper_index=',upper_index,
 444      &               ' atom=',atom,' first_atom=',first_atom,
 445      &               ' last_atom=',last_atom
 446       if (int_index.ge.lower_index) then
 447         int_gr=int_gr+1
 448         if (at_start.eq.0) then
 449           at_start=atom
 450           jat_start=first_atom-1+lower_index-int_index_old
 451         else
 452           jat_start=first_atom
 453         endif
 454         if (lprn) write (iout,*) 'jat_start',jat_start
 455         if (int_index.ge.upper_index) then
 456           at_end=atom
 457           jat_end=first_atom-1+upper_index-int_index_old
 458           return1
 459         else
 460           jat_end=last_atom
 461         endif
 462         if (lprn) write (iout,*) 'jat_end',jat_end
 463       endif
 464       return
 465       end
 466 c------------------------------------------------------------------------------
 467       subroutine hpb_partition
 468       implicit real*8 (a-h,o-z)
 469       include 'DIMENSIONS'
 470       include 'COMMON.SBRIDGE'
 471       include 'COMMON.IOUNITS'
 472       link_start=1
 473       link_end=nhpb
 474       link_start_peak=1
 475       link_end_peak=npeak
 476       write (iout,*) 'HPB_PARTITION',
 477      &  ' nhpb',nhpb,' link_start=',link_start,
 478      &  ' link_end',link_end,' link_start_peak',link_start_peak,
 479      &  ' link_end_peak',link_end_peak
 480       return
 481       end