source/wham/src/store_parm.F

   1       subroutine store_parm(iparm)
   2 C
   3 C Store parameters of set IPARM
   4 C valence angles and the side chains and energy parameters.
   5 C
   6       implicit none
   7       include 'DIMENSIONS'
   8       include 'DIMENSIONS.ZSCOPT'
   9       include 'DIMENSIONS.FREE'
  10       include 'COMMON.IOUNITS'
  11       include 'COMMON.CHAIN'
  12       include 'COMMON.INTERACT'
  13       include 'COMMON.GEO'
  14       include 'COMMON.LOCAL'
  15       include 'COMMON.TORSION'
  16       include 'COMMON.FFIELD'
  17       include 'COMMON.NAMES'
  18       include 'COMMON.SBRIDGE'
  19       include 'COMMON.SCROT'
  20       include 'COMMON.SCCOR'
  21       include 'COMMON.ALLPARM'
  22       integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
  23
  24 c Store weights
  25       ww_all(1,iparm)=wsc
  26       ww_all(2,iparm)=wscp
  27       ww_all(3,iparm)=welec
  28       ww_all(4,iparm)=wcorr
  29       ww_all(5,iparm)=wcorr5
  30       ww_all(6,iparm)=wcorr6
  31       ww_all(7,iparm)=wel_loc
  32       ww_all(8,iparm)=wturn3
  33       ww_all(9,iparm)=wturn4
  34       ww_all(10,iparm)=wturn6
  35       ww_all(11,iparm)=wang
  36       ww_all(12,iparm)=wscloc
  37       ww_all(13,iparm)=wtor
  38       ww_all(14,iparm)=wtor_d
  39       ww_all(15,iparm)=wstrain
  40       ww_all(16,iparm)=wvdwpp
  41       ww_all(17,iparm)=wbond
  42       ww_all(19,iparm)=wsccor
  43 c Store bond parameters
  44       vbldp0_all(iparm)=vbldp0
  45       akp_all(iparm)=akp
  46       do i=1,ntyp
  47         nbondterm_all(i,iparm)=nbondterm(i)
  48         do j=1,nbondterm(i)
  49           vbldsc0_all(j,i,iparm)=vbldsc0(j,i)
  50           aksc_all(j,i,iparm)=aksc(j,i)
  51           abond0_all(j,i,iparm)=abond0(j,i)
  52         enddo
  53       enddo
  54 c Store bond angle parameters
  55 #ifdef CRYST_THETA
  56       do i=-ntyp,ntyp
  57         a0thet_all(i,iparm)=a0thet(i)
  58         do ichir1=-1,1
  59         do ichir2=-1,1
  60         do j=1,2
  61           athet_all(j,i,ichir1,ichir2,iparm)=athet(j,i,ichir1,ichir2)
  62           bthet_all(j,i,ichir1,ichir2,iparm)=bthet(j,i,ichir1,ichir2)
  63         enddo
  64         enddo
  65         enddo
  66         do j=0,3
  67           polthet_all(j,i,iparm)=polthet(j,i)
  68         enddo
  69         do j=1,3
  70           gthet_all(j,i,iparm)=gthet(j,i)
  71         enddo
  72         theta0_all(i,iparm)=theta0(i)
  73         sig0_all(i,iparm)=sig0(i)
  74         sigc0_all(i,iparm)=sigc0(i)
  75       enddo
  76 #else
  77       nthetyp_all(iparm)=nthetyp
  78       ntheterm_all(iparm)=ntheterm
  79       ntheterm2_all(iparm)=ntheterm2
  80       ntheterm3_all(iparm)=ntheterm3
  81       nsingle_all(iparm)=nsingle
  82       ndouble_all(iparm)=ndouble
  83       nntheterm_all(iparm)=nntheterm
  84       do i=1,ntyp1
  85         ithetyp_all(i,iparm)=ithetyp(i)
  86       enddo
  87       do iblock=1,2
  88       do i=-maxthetyp1,maxthetyp1
  89         do j=-maxthetyp1,maxthetyp1
  90           do k=-maxthetyp1,maxthetyp1
  91             aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock)
  92             do l=1,ntheterm
  93               aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock)
  94             enddo
  95             do l=1,ntheterm2
  96               do m=1,nsingle
  97                 bbthet_all(m,l,i,j,k,iblock,iparm)=
  98      &          bbthet(m,l,i,j,k,iblock)
  99                 ccthet_all(m,l,i,j,k,iblock,iparm)=
 100      &          ccthet(m,l,i,j,k,iblock)
 101                 ddthet_all(m,l,i,j,k,iblock,iparm)=
 102      &          ddthet(m,l,i,j,k,iblock)
 103                 eethet_all(m,l,i,j,k,iblock,iparm)=
 104      &          eethet(m,l,i,j,k,iblock)
 105               enddo
 106             enddo
 107             do l=1,ntheterm3
 108               do m=1,ndouble
 109                 do mm=1,ndouble
 110                  ffthet_all(mm,m,l,i,j,k,iblock,iparm)=
 111      &           ffthet(mm,m,l,i,j,k,iblock)
 112                  ggthet_all(mm,m,l,i,j,k,iblock,iparm)=
 113      &           ggthet(mm,m,l,i,j,k,iblock)
 114                 enddo
 115               enddo
 116             enddo
 117           enddo
 118         enddo
 119       enddo
 120       enddo
 121 #endif
 122 #ifdef CRYST_SC
 123 c Store the sidechain rotamer parameters
 124       do i=-ntyp,ntyp
 125        iii=iabs(i)
 126        if (i.eq.0) cycle
 127         nlob_all(iii,iparm)=nlob(iii)
 128         do j=1,nlob(iii)
 129           bsc_all(j,iii,iparm)=bsc(j,iii)
 130           do k=1,3
 131             censc_all(k,j,i,iparm)=censc(k,j,i)
 132           enddo
 133           do k=1,3
 134             do l=1,3
 135               gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
 136             enddo
 137           enddo
 138         enddo
 139       enddo
 140 #else
 141       do i=1,ntyp
 142         do j=1,65
 143           sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
 144         enddo
 145       enddo
 146 #endif
 147 c Store the torsional parameters
 148       do iblock=1,2
 149       do i=-ntortyp+1,ntortyp-1
 150         do j=-ntortyp+1,ntortyp-1
 151           v0_all(i,j,iblock,iparm)=v0(i,j,iblock)
 152           nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock)
 153           nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock)
 154           do k=1,nterm(i,j,iblock)
 155             v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock)
 156             v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock)
 157            enddo
 158           do k=1,nlor(i,j,iblock)
 159              vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
 160              vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
 161              vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
 162            enddo
 163          enddo
 164       enddo
 165        enddo
 166 c Store the double torsional parameters
 167       do iblock=1,2
 168       do i=-ntortyp+1,ntortyp-1
 169         do j=-ntortyp+1,ntortyp-1
 170           do k=-ntortyp+1,ntortyp-1
 171             ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock)
 172             ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock)
 173             do l=1,ntermd_1(i,j,k,iblock)
 174               v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock)
 175               v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock)
 176               v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock)
 177               v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock)
 178              enddo
 179             do l=1,ntermd_2(i,j,k,iblock)
 180               do m=1,ntermd_2(i,j,k,iblock)
 181                 v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock)
 182                enddo
 183              enddo
 184            enddo
 185          enddo
 186        enddo
 187       enddo
 188 c Store parameters of the cumulants
 189       do i=-nloctyp,nloctyp
 190         do j=1,2
 191           b1_all(j,i,iparm)=b1(j,i)
 192           b1tilde_all(j,i,iparm)=b1tilde(j,i)
 193           b2_all(j,i,iparm)=b2(j,i)
 194         enddo
 195         do j=1,2
 196           do k=1,2
 197             cc_all(k,j,i,iparm)=cc(k,j,i)
 198             ctilde_all(k,j,i,iparm)=ctilde(k,j,i)
 199             dd_all(k,j,i,iparm)=dd(k,j,i)
 200             dtilde_all(k,j,i,iparm)=dtilde(k,j,i)
 201             ee_all(k,j,i,iparm)=ee(k,j,i)
 202           enddo
 203         enddo
 204       enddo
 205 c Store the parameters of electrostatic interactions
 206       do i=1,2
 207         do j=1,2
 208           app_all(j,i,iparm)=app(j,i)
 209           bpp_all(j,i,iparm)=bpp(j,i)
 210           ael6_all(j,i,iparm)=ael6(j,i)
 211           ael3_all(j,i,iparm)=ael3(j,i)
 212         enddo
 213       enddo
 214 c Store sidechain parameters
 215       do i=1,ntyp
 216         do j=1,ntyp
 217           aa_all(j,i,iparm)=aa(j,i)
 218           bb_all(j,i,iparm)=bb(j,i)
 219           r0_all(j,i,iparm)=r0(j,i)
 220           sigma_all(j,i,iparm)=sigma(j,i)
 221           chi_all(j,i,iparm)=chi(j,i)
 222           augm_all(j,i,iparm)=augm(j,i)
 223           eps_all(j,i,iparm)=eps(j,i)
 224         enddo
 225       enddo
 226       do i=1,ntyp
 227         chip_all(i,iparm)=chip(i)
 228         alp_all(i,iparm)=alp(i)
 229       enddo
 230 c Store the SCp parameters
 231       do i=1,ntyp
 232         do j=1,2
 233           aad_all(i,j,iparm)=aad(i,j)
 234           bad_all(i,j,iparm)=bad(i,j)
 235         enddo
 236       enddo
 237 c Store disulfide-bond parameters
 238       ht_all(iparm)=ht
 239       ss_depth_all(iparm)=ss_depth
 240       ebr_all(iparm)=ebr
 241       d0cm_all(iparm)=d0cm
 242       akcm_all(iparm)=akcm
 243       akth_all(iparm)=akth
 244       akct_all(iparm)=akct
 245       v1ss_all(iparm)=v1ss
 246       v2ss_all(iparm)=v2ss
 247       v3ss_all(iparm)=v3ss
 248 c Store SC-backbone correlation parameters
 249       do i=1,nsccortyp
 250        do j=1,nsccortyp
 251
 252       nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
 253         do l=1,3
 254            do k=1,nterm_sccor(j,i)
 255             v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
 256             v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
 257           enddo
 258          enddo
 259         enddo
 260       enddo
 261       return
 262       end
 263 c--------------------------------------------------------------------------
 264       subroutine restore_parm(iparm)
 265 C
 266 C Store parameters of set IPARM
 267 C valence angles and the side chains and energy parameters.
 268 C
 269       implicit none
 270       include 'DIMENSIONS'
 271       include 'DIMENSIONS.ZSCOPT'
 272       include 'DIMENSIONS.FREE'
 273       include 'COMMON.IOUNITS'
 274       include 'COMMON.CHAIN'
 275       include 'COMMON.INTERACT'
 276       include 'COMMON.GEO'
 277       include 'COMMON.LOCAL'
 278       include 'COMMON.TORSION'
 279       include 'COMMON.FFIELD'
 280       include 'COMMON.NAMES'
 281       include 'COMMON.SBRIDGE'
 282       include 'COMMON.SCROT'
 283       include 'COMMON.SCCOR'
 284       include 'COMMON.ALLPARM'
 285       integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 286
 287 c Restore weights
 288       wsc=ww_all(1,iparm)
 289       wscp=ww_all(2,iparm)
 290       welec=ww_all(3,iparm)
 291       wcorr=ww_all(4,iparm)
 292       wcorr5=ww_all(5,iparm)
 293       wcorr6=ww_all(6,iparm)
 294       wel_loc=ww_all(7,iparm)
 295       wturn3=ww_all(8,iparm)
 296       wturn4=ww_all(9,iparm)
 297       wturn6=ww_all(10,iparm)
 298       wang=ww_all(11,iparm)
 299       wscloc=ww_all(12,iparm)
 300       wtor=ww_all(13,iparm)
 301       wtor_d=ww_all(14,iparm)
 302       wstrain=ww_all(15,iparm)
 303       wvdwpp=ww_all(16,iparm)
 304       wbond=ww_all(17,iparm)
 305       wsccor=ww_all(19,iparm)
 306 c Restore bond parameters
 307       vbldp0=vbldp0_all(iparm)
 308       akp=akp_all(iparm)
 309       do i=1,ntyp
 310         nbondterm(i)=nbondterm_all(i,iparm)
 311         do j=1,nbondterm(i)
 312           vbldsc0(j,i)=vbldsc0_all(j,i,iparm)
 313           aksc(j,i)=aksc_all(j,i,iparm)
 314           abond0(j,i)=abond0_all(j,i,iparm)
 315         enddo
 316       enddo
 317 c Restore bond angle parameters
 318 #ifdef CRYST_THETA
 319       do i=-ntyp,ntyp
 320         a0thet(i)=a0thet_all(i,iparm)
 321
 322         do ichir1=-1,1
 323         do ichir2=-1,1
 324         do j=1,2
 325           athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
 326           bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
 327        enddo
 328        enddo
 329        enddo
 330         do j=0,3
 331           polthet(j,i)=polthet_all(j,i,iparm)
 332         enddo
 333         do j=1,3
 334           gthet(j,i)=gthet_all(j,i,iparm)
 335         enddo
 336         theta0(i)=theta0_all(i,iparm)
 337         sig0(i)=sig0_all(i,iparm)
 338         sigc0(i)=sigc0_all(i,iparm)
 339       enddo
 340 #else
 341       nthetyp=nthetyp_all(iparm)
 342       ntheterm=ntheterm_all(iparm)
 343       ntheterm2=ntheterm2_all(iparm)
 344       ntheterm3=ntheterm3_all(iparm)
 345       nsingle=nsingle_all(iparm)
 346       ndouble=ndouble_all(iparm)
 347       nntheterm=nntheterm_all(iparm)
 348       do i=1,ntyp1
 349         ithetyp(i)=ithetyp_all(i,iparm)
 350       enddo
 351       do iblock=1,2
 352       do i=-maxthetyp1,maxthetyp1
 353         do j=-maxthetyp1,maxthetyp1
 354           do k=-maxthetyp1,maxthetyp1
 355             aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
 356             do l=1,ntheterm
 357               aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
 358             enddo
 359             do l=1,ntheterm2
 360               do m=1,nsingle
 361                 bbthet(m,l,i,j,k,iblock)=
 362      &          bbthet_all(m,l,i,j,k,iblock,iparm)
 363                 ccthet(m,l,i,j,k,iblock)=
 364      &          ccthet_all(m,l,i,j,k,iblock,iparm)
 365                 ddthet(m,l,i,j,k,iblock)=
 366      &          ddthet_all(m,l,i,j,k,iblock,iparm)
 367                 eethet(m,l,i,j,k,iblock)=
 368      &          eethet_all(m,l,i,j,k,iblock,iparm)
 369               enddo
 370             enddo
 371             do l=1,ntheterm3
 372               do m=1,ndouble
 373                 do mm=1,ndouble
 374                  ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
 375                  ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
 376                 enddo
 377               enddo
 378             enddo
 379           enddo
 380         enddo
 381       enddo
 382       enddo
 383 #endif
 384 c Restore the sidechain rotamer parameters
 385 #ifdef CRYST_SC
 386       do i=-ntyp,ntyp
 387         if (i.eq.0) cycle
 388         iii=iabs(i)
 389         nlob(iii)=nlob_all(iii,iparm)
 390         do j=1,nlob(iii)
 391           bsc(j,iii)=bsc_all(j,iii,iparm)
 392           do k=1,3
 393             censc(k,j,i)=censc_all(k,j,i,iparm)
 394           enddo
 395           do k=1,3
 396             do l=1,3
 397               gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
 398             enddo
 399           enddo
 400         enddo
 401       enddo
 402 #else
 403       do i=1,ntyp
 404         do j=1,65
 405           sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
 406         enddo
 407       enddo
 408 #endif
 409 c Restore the torsional parameters
 410       do iblock=1,2
 411       do i=-ntortyp+1,ntortyp-1
 412         do j=-ntortyp+1,ntortyp-1
 413           v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
 414           nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
 415           nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
 416           do k=1,nterm(i,j,iblock)
 417             v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
 418             v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
 419            enddo
 420           do k=1,nlor(i,j,iblock)
 421              vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
 422              vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
 423              vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
 424            enddo
 425          enddo
 426        enddo
 427       enddo
 428 c Restore the double torsional parameters
 429       do iblock=1,2
 430       do i=-ntortyp+1,ntortyp-1
 431         do j=-ntortyp+1,ntortyp-1
 432           do k=-ntortyp+1,ntortyp-1
 433             ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
 434             ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
 435             do l=1,ntermd_1(i,j,k,iblock)
 436               v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
 437               v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
 438               v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
 439               v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
 440              enddo
 441             do l=1,ntermd_2(i,j,k,iblock)
 442               do m=1,ntermd_2(i,j,k,iblock)
 443                 v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
 444                enddo
 445              enddo
 446            enddo
 447          enddo
 448        enddo
 449       enddo
 450 c Restore parameters of the cumulants
 451       do i=-nloctyp,nloctyp
 452         do j=1,2
 453           b1(j,i)=b1_all(j,i,iparm)
 454           b1tilde(j,i)=b1tilde_all(j,i,iparm)
 455           b2(j,i)=b2_all(j,i,iparm)
 456         enddo
 457         do j=1,2
 458           do k=1,2
 459             cc(k,j,i)=cc_all(k,j,i,iparm)
 460             ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
 461             dd(k,j,i)=dd_all(k,j,i,iparm)
 462             dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
 463             ee(k,j,i)=ee_all(k,j,i,iparm)
 464           enddo
 465         enddo
 466       enddo
 467 c Restore the parameters of electrostatic interactions
 468       do i=1,2
 469         do j=1,2
 470           app(j,i)=app_all(j,i,iparm)
 471           bpp(j,i)=bpp_all(j,i,iparm)
 472           ael6(j,i)=ael6_all(j,i,iparm)
 473           ael3(j,i)=ael3_all(j,i,iparm)
 474         enddo
 475       enddo
 476 c Restore sidechain parameters
 477       do i=1,ntyp
 478         do j=1,ntyp
 479           aa(j,i)=aa_all(j,i,iparm)
 480           bb(j,i)=bb_all(j,i,iparm)
 481           r0(j,i)=r0_all(j,i,iparm)
 482           sigma(j,i)=sigma_all(j,i,iparm)
 483           chi(j,i)=chi_all(j,i,iparm)
 484           augm(j,i)=augm_all(j,i,iparm)
 485           eps(j,i)=eps_all(j,i,iparm)
 486         enddo
 487       enddo
 488       do i=1,ntyp
 489         chip(i)=chip_all(i,iparm)
 490         alp(i)=alp_all(i,iparm)
 491       enddo
 492 c Restore the SCp parameters
 493       do i=1,ntyp
 494         do j=1,2
 495           aad(i,j)=aad_all(i,j,iparm)
 496           bad(i,j)=bad_all(i,j,iparm)
 497         enddo
 498       enddo
 499 c Restore disulfide-bond parameters
 500       ht=ht_all(iparm)
 501       ss_depth=ss_depth_all(iparm)
 502       ebr=ebr_all(iparm)
 503       d0cm=d0cm_all(iparm)
 504       akcm=akcm_all(iparm)
 505       akth=akth_all(iparm)
 506       akct=akct_all(iparm)
 507       v1ss=v1ss_all(iparm)
 508       v2ss=v2ss_all(iparm)
 509       v3ss=v3ss_all(iparm)
 510 c Restore SC-backbone correlation parameters
 511       do i=1,nsccortyp
 512        do j=1,nsccortyp
 513
 514       nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
 515 c      do i=1,20
 516 c        do j=1,20
 517          do l=1,3
 518           do k=1,nterm_sccor(j,i)
 519             v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
 520             v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
 521           enddo
 522          enddo
 523         enddo
 524       enddo
 525       return
 526       end