source/wham/src-new/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 C
  25 C The following is just to define auxiliary variables used in angle conversion
  26 C
  27       pi=4.0D0*datan(1.0D0)
  28       dwapi=2.0D0*pi
  29       dwapi3=dwapi/3.0D0
  30       pipol=0.5D0*pi
  31       deg2rad=pi/180.0D0
  32       rad2deg=1.0D0/deg2rad
  33       angmin=10.0D0*deg2rad
  34 C
  35 C Define I/O units.
  36 C
  37       inp=    1
  38       iout=   2
  39       ipdbin= 3
  40       ipdb=   7
  41       imol2=  4
  42       igeom=  8
  43       intin=  9
  44       ithep= 11
  45       ithep_pdb=51
  46       irotam=12
  47       irotam_pdb=52
  48       itorp= 13
  49       itordp= 23
  50       ielep= 14
  51       isidep=15
  52       isidep1=22
  53       iscpp=25
  54       icbase=16
  55       ifourier=20
  56       istat= 17
  57       ientin=18
  58       ientout=19
  59       ibond=28
  60       isccor=29
  61 C
  62 C WHAM files
  63 C
  64       ihist=30
  65       iweight=31
  66       izsc=32
  67 C
  68 C Set default weights of the energy terms.
  69 C
  70       wlong=1.0D0
  71       welec=1.0D0
  72       wtor =1.0D0
  73       wang =1.0D0
  74       wscloc=1.0D0
  75       wstrain=1.0D0
  76 C
  77 C Zero out tables.
  78 C
  79       ndih_constr=0
  80       do i=1,maxres2
  81         do j=1,3
  82           c(j,i)=0.0D0
  83           dc(j,i)=0.0D0
  84         enddo
  85       enddo
  86       do i=1,maxres
  87         do j=1,3
  88           xloc(j,i)=0.0D0
  89         enddo
  90       enddo
  91       do i=1,ntyp
  92         do j=1,ntyp
  93           aa(i,j)=0.0D0
  94           bb(i,j)=0.0D0
  95           augm(i,j)=0.0D0
  96           sigma(i,j)=0.0D0
  97           r0(i,j)=0.0D0
  98           chi(i,j)=0.0D0
  99         enddo
 100         do j=1,2
 101           bad(i,j)=0.0D0
 102         enddo
 103         chip(i)=0.0D0
 104         alp(i)=0.0D0
 105         sigma0(i)=0.0D0
 106         sigii(i)=0.0D0
 107         rr0(i)=0.0D0
 108         a0thet(i)=0.0D0
 109         do j=1,2
 110          do ichir1=-1,1
 111           do ichir2=-1,1
 112           athet(j,i,ichir1,ichir2)=0.0D0
 113           bthet(j,i,ichir1,ichir2)=0.0D0
 114           enddo
 115          enddo
 116         enddo
 117         do j=0,3
 118           polthet(j,i)=0.0D0
 119         enddo
 120         do j=1,3
 121           gthet(j,i)=0.0D0
 122         enddo
 123         theta0(i)=0.0D0
 124         sig0(i)=0.0D0
 125         sigc0(i)=0.0D0
 126         do j=1,maxlob
 127           bsc(j,i)=0.0D0
 128           do k=1,3
 129             censc(k,j,i)=0.0D0
 130           enddo
 131           do k=1,3
 132             do l=1,3
 133               gaussc(l,k,j,i)=0.0D0
 134             enddo
 135           enddo
 136           nlob(i)=0
 137         enddo
 138       enddo
 139       nlob(ntyp1)=0
 140       dsc(ntyp1)=0.0D0
 141       do i=-maxtor,maxtor
 142         itortyp(i)=0
 143        do iblock=1,2
 144         do j=-maxtor,maxtor
 145           do k=1,maxterm
 146             v1(k,j,i,iblock)=0.0D0
 147             v2(k,j,i,iblock)=0.0D0
 148           enddo
 149         enddo
 150         enddo
 151       enddo
 152       do iblock=1,2
 153        do i=-maxtor,maxtor
 154         do j=-maxtor,maxtor
 155          do k=-maxtor,maxtor
 156           do l=1,maxtermd_1
 157             v1c(1,l,i,j,k,iblock)=0.0D0
 158             v1s(1,l,i,j,k,iblock)=0.0D0
 159             v1c(2,l,i,j,k,iblock)=0.0D0
 160             v1s(2,l,i,j,k,iblock)=0.0D0
 161           enddo !l
 162           do l=1,maxtermd_2
 163            do m=1,maxtermd_2
 164             v2c(m,l,i,j,k,iblock)=0.0D0
 165             v2s(m,l,i,j,k,iblock)=0.0D0
 166            enddo !m
 167           enddo !l
 168         enddo !k
 169        enddo !j
 170       enddo !i
 171       enddo !iblock
 172       do i=1,maxres
 173         itype(i)=0
 174         itel(i)=0
 175       enddo
 176 C Initialize the bridge arrays
 177       ns=0
 178       nss=0
 179       nhpb=0
 180       do i=1,maxss
 181         iss(i)=0
 182       enddo
 183       do i=1,maxdim
 184         dhpb(i)=0.0D0
 185       enddo
 186       do i=1,maxres
 187         ihpb(i)=0
 188         jhpb(i)=0
 189       enddo
 190       do i=1,maxres
 191         dyn_ss_mask(i)=.false.
 192       enddo
 193 C
 194 C Initialize timing.
 195 C
 196       call set_timers
 197 C
 198 C Initialize variables used in minimization.
 199 C
 200 c     maxfun=5000
 201 c     maxit=2000
 202       maxfun=500
 203       maxit=200
 204       tolf=1.0D-2
 205       rtolf=5.0D-4
 206 C
 207 C Initialize the variables responsible for the mode of gradient storage.
 208 C
 209       nfl=0
 210       icg=1
 211       do i=1,14
 212         do j=1,14
 213           if (print_order(i).eq.j) then
 214             iw(print_order(i))=j
 215             goto 1121
 216           endif
 217         enddo
 218 1121    continue
 219       enddo
 220       calc_grad=.false.
 221 C Set timers and counters for the respective routines
 222       t_func = 0.0d0
 223       t_grad = 0.0d0
 224       t_fhel = 0.0d0
 225       t_fbet = 0.0d0
 226       t_ghel = 0.0d0
 227       t_gbet = 0.0d0
 228       t_viol = 0.0d0
 229       t_gviol = 0.0d0
 230       n_func = 0
 231       n_grad = 0
 232       n_fhel = 0
 233       n_fbet = 0
 234       n_ghel = 0
 235       n_gbet = 0
 236       n_viol = 0
 237       n_gviol = 0
 238       n_map = 0
 239 #ifndef SPLITELE
 240       nprint_ene=nprint_ene-1
 241 #endif
 242       return
 243       end
 244 c-------------------------------------------------------------------------
 245       block data nazwy
 246       implicit real*8 (a-h,o-z)
 247       include 'DIMENSIONS'
 248       include 'DIMENSIONS.ZSCOPT'
 249       include 'COMMON.NAMES'
 250       include 'COMMON.WEIGHTS'
 251       include 'COMMON.FFIELD'
 252       data restyp /
 253      &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
 254      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
 255      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
 256      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
 257       data onelet /
 258      &'z','p','k','r','h','d','e','n','q','s','t','g',
 259      &'a','y','w','v','l','i','f','m','c','x',
 260      &'C','M','F','I','L','V','W','Y','A','G','T',
 261      &'S','Q','N','E','D','H','R','K','P','X'/
 262       data potname /'LJ','LJK','BP','GB','GBV'/
 263       data ename /
 264      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
 265      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
 266      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
 267      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
 268       data wname /
 269      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
 270      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
 271      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
 272       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
 273      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
 274      &    0.0d0,0.0/
 275       data nprint_ene /21/
 276       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
 277      &  16,15,17,20,21/
 278       end
 279 c---------------------------------------------------------------------------
 280       subroutine init_int_table
 281       implicit real*8 (a-h,o-z)
 282       include 'DIMENSIONS'
 283       include 'DIMENSIONS.ZSCOPT'
 284 #ifdef MPI
 285       include 'mpif.h'
 286 #endif
 287 #ifdef MP
 288       include 'COMMON.INFO'
 289 #endif
 290       include 'COMMON.CHAIN'
 291       include 'COMMON.INTERACT'
 292       include 'COMMON.LOCAL'
 293       include 'COMMON.SBRIDGE'
 294       include 'COMMON.IOUNITS'
 295       logical scheck,lprint
 296 #ifdef MPL
 297       integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
 298      & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
 299 C... Determine the numbers of start and end SC-SC interaction
 300 C... to deal with by current processor.
 301       lprint=.false.
 302       if (lprint)
 303      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
 304       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
 305       MyRank=MyID-(MyGroup-1)*fgProcs
 306       call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
 307       if (lprint)
 308      &  write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 309      &  ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
 310      &  ' my_sc_inde',my_sc_inde
 311       ind_sctint=0
 312       iatsc_s=0
 313       iatsc_e=0
 314 #endif
 315       lprint=.false.
 316       do i=1,maxres
 317         nint_gr(i)=0
 318         nscp_gr(i)=0
 319         do j=1,maxint_gr
 320           istart(i,1)=0
 321           iend(i,1)=0
 322           ielstart(i)=0
 323           ielend(i)=0
 324           iscpstart(i,1)=0
 325           iscpend(i,1)=0
 326         enddo
 327       enddo
 328       ind_scint=0
 329       ind_scint_old=0
 330 cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 331 cd   &   (ihpb(i),jhpb(i),i=1,nss)
 332       do i=nnt,nct-1
 333         scheck=.false.
 334         if (dyn_ss) go to 10
 335         do ii=1,nss
 336           if (ihpb(ii).eq.i+nres) then
 337             scheck=.true.
 338             jj=jhpb(ii)-nres
 339             goto 10
 340           endif
 341         enddo
 342    10   continue
 343 cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
 344         if (scheck) then
 345           if (jj.eq.i+1) then
 346 #ifdef MPL
 347             write (iout,*) 'jj=i+1'
 348             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 349      & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 350 #else
 351             nint_gr(i)=1
 352             istart(i,1)=i+2
 353             iend(i,1)=nct
 354 #endif
 355           else if (jj.eq.nct) then
 356 #ifdef MPL
 357             write (iout,*) 'jj=nct'
 358             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 359      &  iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 360 #else
 361             nint_gr(i)=1
 362             istart(i,1)=i+1
 363             iend(i,1)=nct-1
 364 #endif
 365           else
 366 #ifdef MPL
 367             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 368      & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
 369             ii=nint_gr(i)+1
 370             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 371      & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
 372 #else
 373             nint_gr(i)=2
 374             istart(i,1)=i+1
 375             iend(i,1)=jj-1
 376             istart(i,2)=jj+1
 377             iend(i,2)=nct
 378 #endif
 379           endif
 380         else
 381 #ifdef MPL
 382           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
 383      &    iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
 384 #else
 385           nint_gr(i)=1
 386           istart(i,1)=i+1
 387           iend(i,1)=nct
 388           ind_scint=ind_scint+nct-i
 389 #endif
 390         endif
 391 #ifdef MPL
 392         ind_scint_old=ind_scint
 393 #endif
 394       enddo
 395    12 continue
 396 #ifndef MPL
 397       iatsc_s=nnt
 398       iatsc_e=nct-1
 399 #endif
 400 #ifdef MPL
 401       if (lprint) then
 402         write (iout,*) 'Processor',MyID,' Group',MyGroup
 403         write (iout,*) 'iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
 404       endif
 405 #endif
 406       if (lprint) then
 407       write (iout,'(a)') 'Interaction array:'
 408       do i=iatsc_s,iatsc_e
 409         write (iout,'(i3,2(2x,2i3))')
 410      & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
 411       enddo
 412       endif
 413       ispp=2
 414 #ifdef MPL
 415 C Now partition the electrostatic-interaction array
 416       npept=nct-nnt
 417       nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
 418       call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
 419       if (lprint)
 420      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 421      &  ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
 422      &               ' my_ele_inde',my_ele_inde
 423       iatel_s=0
 424       iatel_e=0
 425       ind_eleint=0
 426       ind_eleint_old=0
 427       do i=nnt,nct-3
 428         ijunk=0
 429         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
 430      &    iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
 431       enddo ! i
 432    13 continue
 433 #else
 434       iatel_s=nnt
 435       iatel_e=nct-3
 436       do i=iatel_s,iatel_e
 437         ielstart(i)=i+2
 438         ielend(i)=nct-1
 439       enddo
 440 #endif
 441       if (lprint) then
 442         write (iout,'(a)') 'Electrostatic interaction array:'
 443         do i=iatel_s,iatel_e
 444           write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
 445         enddo
 446       endif ! lprint
 447 c     iscp=3
 448       iscp=2
 449 C Partition the SC-p interaction array
 450 #ifdef MPL
 451       nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
 452       call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
 453       if (lprint)
 454      & write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 455      &  ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
 456      &               ' my_scp_inde',my_scp_inde
 457       iatscp_s=0
 458       iatscp_e=0
 459       ind_scpint=0
 460       ind_scpint_old=0
 461       do i=nnt,nct-1
 462         if (i.lt.nnt+iscp) then
 463 cd        write (iout,*) 'i.le.nnt+iscp'
 464           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 465      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
 466      &      iscpend(i,1),*14)
 467         else if (i.gt.nct-iscp) then
 468 cd        write (iout,*) 'i.gt.nct-iscp'
 469           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 470      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 471      &      iscpend(i,1),*14)
 472         else
 473           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 474      &      iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
 475      &      iscpend(i,1),*14)
 476           ii=nscp_gr(i)+1
 477           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
 478      &      iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
 479      &      iscpend(i,ii),*14)
 480         endif
 481       enddo ! i
 482    14 continue
 483 #else
 484       iatscp_s=nnt
 485       iatscp_e=nct-1
 486       do i=nnt,nct-1
 487         if (i.lt.nnt+iscp) then
 488           nscp_gr(i)=1
 489           iscpstart(i,1)=i+iscp
 490           iscpend(i,1)=nct
 491         elseif (i.gt.nct-iscp) then
 492           nscp_gr(i)=1
 493           iscpstart(i,1)=nnt
 494           iscpend(i,1)=i-iscp
 495         else
 496           nscp_gr(i)=2
 497           iscpstart(i,1)=nnt
 498           iscpend(i,1)=i-iscp
 499           iscpstart(i,2)=i+iscp
 500           iscpend(i,2)=nct
 501         endif
 502       enddo ! i
 503 #endif
 504               if (lprint) then
 505         write (iout,'(a)') 'SC-p interaction array:'
 506         do i=iatscp_s,iatscp_e
 507           write (iout,'(i3,2(2x,2i3))')
 508      &         i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 509         enddo
 510       endif ! lprint
 511 C Partition local interactions
 512 #ifdef MPL
 513       call int_bounds(nres-2,loc_start,loc_end)
 514       loc_start=loc_start+1
 515       loc_end=loc_end+1
 516       call int_bounds(nres-2,ithet_start,ithet_end)
 517       ithet_start=ithet_start+2
 518       ithet_end=ithet_end+2
 519       call int_bounds(nct-nnt-2,iphi_start,iphi_end)
 520       iphi_start=iphi_start+nnt+2
 521       iphi_end=iphi_end+nnt+2
 522       call int_bounds(nres-3,itau_start,itau_end)
 523       itau_start=itau_start+3
 524       itau_end=itau_end+3
 525       if (lprint) then
 526         write (iout,*) 'Processor:',MyID,
 527      & ' loc_start',loc_start,' loc_end',loc_end,
 528      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 529      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 530         write (*,*) 'Processor:',MyID,
 531      & ' loc_start',loc_start,' loc_end',loc_end,
 532      & ' ithet_start',ithet_start,' ithet_end',ithet_end,
 533      & ' iphi_start',iphi_start,' iphi_end',iphi_end
 534       endif
 535       if (fgprocs.gt.1 .and. MyID.eq.BossID) then
 536         write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
 537      & nele_int_tot,' electrostatic and ',nscp_int_tot,
 538      & ' SC-p interactions','were distributed among',fgprocs,
 539      & ' fine-grain processors.'
 540       endif
 541 #else
 542       loc_start=2
 543       loc_end=nres-1
 544       ithet_start=3
 545       ithet_end=nres
 546       iphi_start=nnt+3
 547       iphi_end=nct
 548       itau_start=4
 549       itau_end=nres
 550 #endif
 551       return
 552       end
 553 c---------------------------------------------------------------------------
 554       subroutine int_partition(int_index,lower_index,upper_index,atom,
 555      & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
 556       implicit real*8 (a-h,o-z)
 557       include 'DIMENSIONS'
 558       include 'COMMON.IOUNITS'
 559       integer int_index,lower_index,upper_index,atom,at_start,at_end,
 560      & first_atom,last_atom,int_gr,jat_start,jat_end
 561       logical lprn
 562       lprn=.false.
 563       if (lprn) write (iout,*) 'int_index=',int_index
 564       int_index_old=int_index
 565       int_index=int_index+last_atom-first_atom+1
 566       if (lprn)
 567      &   write (iout,*) 'int_index=',int_index,
 568      &               ' int_index_old',int_index_old,
 569      &               ' lower_index=',lower_index,
 570      &               ' upper_index=',upper_index,
 571      &               ' atom=',atom,' first_atom=',first_atom,
 572      &               ' last_atom=',last_atom
 573       if (int_index.ge.lower_index) then
 574         int_gr=int_gr+1
 575         if (at_start.eq.0) then
 576           at_start=atom
 577           jat_start=first_atom-1+lower_index-int_index_old
 578         else
 579           jat_start=first_atom
 580         endif
 581         if (lprn) write (iout,*) 'jat_start',jat_start
 582         if (int_index.ge.upper_index) then
 583           at_end=atom
 584           jat_end=first_atom-1+upper_index-int_index_old
 585           return1
 586         else
 587           jat_end=last_atom
 588         endif
 589         if (lprn) write (iout,*) 'jat_end',jat_end
 590       endif
 591       return
 592       end
 593 c------------------------------------------------------------------------------
 594       subroutine hpb_partition
 595       implicit real*8 (a-h,o-z)
 596       include 'DIMENSIONS'
 597       include 'COMMON.SBRIDGE'
 598       include 'COMMON.IOUNITS'
 599 #ifdef MPL
 600       include 'COMMON.INFO'
 601       call int_bounds(nhpb,link_start,link_end)
 602 #else
 603       link_start=1
 604       link_end=nhpb
 605 #endif
 606 cd    write (iout,*) 'Processor',MyID,' MyRank',MyRank,
 607 cd   &  ' nhpb',nhpb,' link_start=',link_start,
 608 cd   &  ' link_end',link_end
 609       return
 610       end