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                 if (iblock.eq.1) then
 111                  ffthet_all1(mm,m,l,i,j,k,iparm)=
 112      &   ffthet(mm,m,l,i,j,k,iblock)
 113                  ggthet_all1(mm,m,l,i,j,k,iparm)=
 114      &ggthet(mm,m,l,i,j,k,iblock)
 115                   else
 116                  ffthet_all2(mm,m,l,i,j,k,iparm)=
 117      &   ffthet(mm,m,l,i,j,k,iblock)
 118                  ggthet_all2(mm,m,l,i,j,k,iparm)=
 119      &ggthet(mm,m,l,i,j,k,iblock)
 120                   endif
 121                 enddo
 122               enddo
 123             enddo
 124           enddo
 125         enddo
 126       enddo
 127       enddo
 128 #endif
 129 #ifdef CRYST_SC
 130 c Store the sidechain rotamer parameters
 131       do i=-ntyp,ntyp
 132        iii=iabs(i)
 133        if (i.eq.0) cycle
 134         nlob_all(iii,iparm)=nlob(iii)
 135         do j=1,nlob(iii)
 136           bsc_all(j,iii,iparm)=bsc(j,iii)
 137           do k=1,3
 138             censc_all(k,j,i,iparm)=censc(k,j,i)
 139           enddo
 140           do k=1,3
 141             do l=1,3
 142               gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
 143             enddo
 144           enddo
 145         enddo
 146       enddo
 147 #else
 148       do i=1,ntyp
 149         do j=1,65
 150           sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
 151         enddo
 152       enddo
 153 #endif
 154 c Store the torsional parameters
 155       do iblock=1,2
 156       do i=-ntortyp+1,ntortyp-1
 157         do j=-ntortyp+1,ntortyp-1
 158           v0_all(i,j,iblock,iparm)=v0(i,j,iblock)
 159           nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock)
 160           nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock)
 161           do k=1,nterm(i,j,iblock)
 162             v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock)
 163             v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock)
 164            enddo
 165           do k=1,nlor(i,j,iblock)
 166              vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
 167              vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
 168              vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
 169            enddo
 170          enddo
 171       enddo
 172        enddo
 173 c Store the double torsional parameters
 174       do iblock=1,2
 175       do i=-ntortyp+1,ntortyp-1
 176         do j=-ntortyp+1,ntortyp-1
 177           do k=-ntortyp+1,ntortyp-1
 178             ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock)
 179             ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock)
 180             do l=1,ntermd_1(i,j,k,iblock)
 181               v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock)
 182               v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock)
 183               v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock)
 184               v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock)
 185              enddo
 186             do l=1,ntermd_2(i,j,k,iblock)
 187               do m=1,ntermd_2(i,j,k,iblock)
 188                 v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock)
 189                enddo
 190              enddo
 191            enddo
 192          enddo
 193        enddo
 194       enddo
 195 c Store parameters of the cumulants
 196       do i=-nloctyp,nloctyp
 197         do j=1,2
 198           b1_all(j,i,iparm)=b1(j,i)
 199           b1tilde_all(j,i,iparm)=b1tilde(j,i)
 200           b2_all(j,i,iparm)=b2(j,i)
 201         enddo
 202         do j=1,2
 203           do k=1,2
 204             cc_all(k,j,i,iparm)=cc(k,j,i)
 205             ctilde_all(k,j,i,iparm)=ctilde(k,j,i)
 206             dd_all(k,j,i,iparm)=dd(k,j,i)
 207             dtilde_all(k,j,i,iparm)=dtilde(k,j,i)
 208             ee_all(k,j,i,iparm)=ee(k,j,i)
 209           enddo
 210         enddo
 211       enddo
 212 c Store the parameters of electrostatic interactions
 213       do i=1,2
 214         do j=1,2
 215           app_all(j,i,iparm)=app(j,i)
 216           bpp_all(j,i,iparm)=bpp(j,i)
 217           ael6_all(j,i,iparm)=ael6(j,i)
 218           ael3_all(j,i,iparm)=ael3(j,i)
 219         enddo
 220       enddo
 221 c Store sidechain parameters
 222       do i=1,ntyp
 223         do j=1,ntyp
 224           aa_all(j,i,iparm)=aa(j,i)
 225           bb_all(j,i,iparm)=bb(j,i)
 226           r0_all(j,i,iparm)=r0(j,i)
 227           sigma_all(j,i,iparm)=sigma(j,i)
 228           chi_all(j,i,iparm)=chi(j,i)
 229           augm_all(j,i,iparm)=augm(j,i)
 230           eps_all(j,i,iparm)=eps(j,i)
 231         enddo
 232       enddo
 233       do i=1,ntyp
 234         chip_all(i,iparm)=chip(i)
 235         alp_all(i,iparm)=alp(i)
 236       enddo
 237 c Store the SCp parameters
 238       do i=1,ntyp
 239         do j=1,2
 240           aad_all(i,j,iparm)=aad(i,j)
 241           bad_all(i,j,iparm)=bad(i,j)
 242         enddo
 243       enddo
 244 c Store disulfide-bond parameters
 245       ht_all(iparm)=ht
 246       ss_depth_all(iparm)=ss_depth
 247       ebr_all(iparm)=ebr
 248       d0cm_all(iparm)=d0cm
 249       akcm_all(iparm)=akcm
 250       akth_all(iparm)=akth
 251       akct_all(iparm)=akct
 252       v1ss_all(iparm)=v1ss
 253       v2ss_all(iparm)=v2ss
 254       v3ss_all(iparm)=v3ss
 255 c Store SC-backbone correlation parameters
 256       do i=1,nsccortyp
 257        do j=1,nsccortyp
 258
 259       nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
 260         do l=1,3
 261            do k=1,nterm_sccor(j,i)
 262             v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
 263             v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
 264           enddo
 265          enddo
 266         enddo
 267       enddo
 268       return
 269       end
 270 c--------------------------------------------------------------------------
 271       subroutine restore_parm(iparm)
 272 C
 273 C Store parameters of set IPARM
 274 C valence angles and the side chains and energy parameters.
 275 C
 276       implicit none
 277       include 'DIMENSIONS'
 278       include 'DIMENSIONS.ZSCOPT'
 279       include 'DIMENSIONS.FREE'
 280       include 'COMMON.IOUNITS'
 281       include 'COMMON.CHAIN'
 282       include 'COMMON.INTERACT'
 283       include 'COMMON.GEO'
 284       include 'COMMON.LOCAL'
 285       include 'COMMON.TORSION'
 286       include 'COMMON.FFIELD'
 287       include 'COMMON.NAMES'
 288       include 'COMMON.SBRIDGE'
 289       include 'COMMON.SCROT'
 290       include 'COMMON.SCCOR'
 291       include 'COMMON.ALLPARM'
 292       integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 293
 294 c Restore weights
 295       wsc=ww_all(1,iparm)
 296       wscp=ww_all(2,iparm)
 297       welec=ww_all(3,iparm)
 298       wcorr=ww_all(4,iparm)
 299       wcorr5=ww_all(5,iparm)
 300       wcorr6=ww_all(6,iparm)
 301       wel_loc=ww_all(7,iparm)
 302       wturn3=ww_all(8,iparm)
 303       wturn4=ww_all(9,iparm)
 304       wturn6=ww_all(10,iparm)
 305       wang=ww_all(11,iparm)
 306       wscloc=ww_all(12,iparm)
 307       wtor=ww_all(13,iparm)
 308       wtor_d=ww_all(14,iparm)
 309       wstrain=ww_all(15,iparm)
 310       wvdwpp=ww_all(16,iparm)
 311       wbond=ww_all(17,iparm)
 312       wsccor=ww_all(19,iparm)
 313 c Restore bond parameters
 314       vbldp0=vbldp0_all(iparm)
 315       akp=akp_all(iparm)
 316       do i=1,ntyp
 317         nbondterm(i)=nbondterm_all(i,iparm)
 318         do j=1,nbondterm(i)
 319           vbldsc0(j,i)=vbldsc0_all(j,i,iparm)
 320           aksc(j,i)=aksc_all(j,i,iparm)
 321           abond0(j,i)=abond0_all(j,i,iparm)
 322         enddo
 323       enddo
 324 c Restore bond angle parameters
 325 #ifdef CRYST_THETA
 326       do i=-ntyp,ntyp
 327         a0thet(i)=a0thet_all(i,iparm)
 328
 329         do ichir1=-1,1
 330         do ichir2=-1,1
 331         do j=1,2
 332           athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
 333           bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
 334        enddo
 335        enddo
 336        enddo
 337         do j=0,3
 338           polthet(j,i)=polthet_all(j,i,iparm)
 339         enddo
 340         do j=1,3
 341           gthet(j,i)=gthet_all(j,i,iparm)
 342         enddo
 343         theta0(i)=theta0_all(i,iparm)
 344         sig0(i)=sig0_all(i,iparm)
 345         sigc0(i)=sigc0_all(i,iparm)
 346       enddo
 347 #else
 348       nthetyp=nthetyp_all(iparm)
 349       ntheterm=ntheterm_all(iparm)
 350       ntheterm2=ntheterm2_all(iparm)
 351       ntheterm3=ntheterm3_all(iparm)
 352       nsingle=nsingle_all(iparm)
 353       ndouble=ndouble_all(iparm)
 354       nntheterm=nntheterm_all(iparm)
 355       do i=1,ntyp1
 356         ithetyp(i)=ithetyp_all(i,iparm)
 357       enddo
 358       do iblock=1,2
 359       do i=-maxthetyp1,maxthetyp1
 360         do j=-maxthetyp1,maxthetyp1
 361           do k=-maxthetyp1,maxthetyp1
 362             aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
 363             do l=1,ntheterm
 364               aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
 365             enddo
 366             do l=1,ntheterm2
 367               do m=1,nsingle
 368                 bbthet(m,l,i,j,k,iblock)=
 369      &          bbthet_all(m,l,i,j,k,iblock,iparm)
 370                 ccthet(m,l,i,j,k,iblock)=
 371      &          ccthet_all(m,l,i,j,k,iblock,iparm)
 372                 ddthet(m,l,i,j,k,iblock)=
 373      &          ddthet_all(m,l,i,j,k,iblock,iparm)
 374                 eethet(m,l,i,j,k,iblock)=
 375      &          eethet_all(m,l,i,j,k,iblock,iparm)
 376               enddo
 377             enddo
 378             do l=1,ntheterm3
 379               do m=1,ndouble
 380                 do mm=1,ndouble
 381                  if (iblock.eq.1) then
 382                  ffthet(mm,m,l,i,j,k,iblock)=
 383      &ffthet_all1(mm,m,l,i,j,k,iparm)
 384                  ggthet(mm,m,l,i,j,k,iblock)=
 385      &ggthet_all1(mm,m,l,i,j,k,iparm)
 386                 else
 387                  ffthet(mm,m,l,i,j,k,iblock)=
 388      &ffthet_all2(mm,m,l,i,j,k,iparm)
 389                  ggthet(mm,m,l,i,j,k,iblock)=
 390      &ggthet_all2(mm,m,l,i,j,k,iparm)
 391                 endif
 392                 enddo
 393               enddo
 394             enddo
 395           enddo
 396         enddo
 397       enddo
 398       enddo
 399 #endif
 400 c Restore the sidechain rotamer parameters
 401 #ifdef CRYST_SC
 402       do i=-ntyp,ntyp
 403         if (i.eq.0) cycle
 404         iii=iabs(i)
 405         nlob(iii)=nlob_all(iii,iparm)
 406         do j=1,nlob(iii)
 407           bsc(j,iii)=bsc_all(j,iii,iparm)
 408           do k=1,3
 409             censc(k,j,i)=censc_all(k,j,i,iparm)
 410           enddo
 411           do k=1,3
 412             do l=1,3
 413               gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
 414             enddo
 415           enddo
 416         enddo
 417       enddo
 418 #else
 419       do i=1,ntyp
 420         do j=1,65
 421           sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
 422         enddo
 423       enddo
 424 #endif
 425 c Restore the torsional parameters
 426       do iblock=1,2
 427       do i=-ntortyp+1,ntortyp-1
 428         do j=-ntortyp+1,ntortyp-1
 429           v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
 430           nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
 431           nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
 432           do k=1,nterm(i,j,iblock)
 433             v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
 434             v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
 435            enddo
 436           do k=1,nlor(i,j,iblock)
 437              vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
 438              vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
 439              vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
 440            enddo
 441          enddo
 442        enddo
 443       enddo
 444 c Restore the double torsional parameters
 445       do iblock=1,2
 446       do i=-ntortyp+1,ntortyp-1
 447         do j=-ntortyp+1,ntortyp-1
 448           do k=-ntortyp+1,ntortyp-1
 449             ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
 450             ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
 451             do l=1,ntermd_1(i,j,k,iblock)
 452               v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
 453               v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
 454               v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
 455               v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
 456              enddo
 457             do l=1,ntermd_2(i,j,k,iblock)
 458               do m=1,ntermd_2(i,j,k,iblock)
 459                 v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
 460                enddo
 461              enddo
 462            enddo
 463          enddo
 464        enddo
 465       enddo
 466 c Restore parameters of the cumulants
 467       do i=-nloctyp,nloctyp
 468         do j=1,2
 469           b1(j,i)=b1_all(j,i,iparm)
 470           b1tilde(j,i)=b1tilde_all(j,i,iparm)
 471           b2(j,i)=b2_all(j,i,iparm)
 472         enddo
 473         do j=1,2
 474           do k=1,2
 475             cc(k,j,i)=cc_all(k,j,i,iparm)
 476             ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
 477             dd(k,j,i)=dd_all(k,j,i,iparm)
 478             dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
 479             ee(k,j,i)=ee_all(k,j,i,iparm)
 480           enddo
 481         enddo
 482       enddo
 483 c Restore the parameters of electrostatic interactions
 484       do i=1,2
 485         do j=1,2
 486           app(j,i)=app_all(j,i,iparm)
 487           bpp(j,i)=bpp_all(j,i,iparm)
 488           ael6(j,i)=ael6_all(j,i,iparm)
 489           ael3(j,i)=ael3_all(j,i,iparm)
 490         enddo
 491       enddo
 492 c Restore sidechain parameters
 493       do i=1,ntyp
 494         do j=1,ntyp
 495           aa(j,i)=aa_all(j,i,iparm)
 496           bb(j,i)=bb_all(j,i,iparm)
 497           r0(j,i)=r0_all(j,i,iparm)
 498           sigma(j,i)=sigma_all(j,i,iparm)
 499           chi(j,i)=chi_all(j,i,iparm)
 500           augm(j,i)=augm_all(j,i,iparm)
 501           eps(j,i)=eps_all(j,i,iparm)
 502         enddo
 503       enddo
 504       do i=1,ntyp
 505         chip(i)=chip_all(i,iparm)
 506         alp(i)=alp_all(i,iparm)
 507       enddo
 508 c Restore the SCp parameters
 509       do i=1,ntyp
 510         do j=1,2
 511           aad(i,j)=aad_all(i,j,iparm)
 512           bad(i,j)=bad_all(i,j,iparm)
 513         enddo
 514       enddo
 515 c Restore disulfide-bond parameters
 516       ht=ht_all(iparm)
 517       ss_depth=ss_depth_all(iparm)
 518       ebr=ebr_all(iparm)
 519       d0cm=d0cm_all(iparm)
 520       akcm=akcm_all(iparm)
 521       akth=akth_all(iparm)
 522       akct=akct_all(iparm)
 523       v1ss=v1ss_all(iparm)
 524       v2ss=v2ss_all(iparm)
 525       v3ss=v3ss_all(iparm)
 526 c Restore SC-backbone correlation parameters
 527       do i=1,nsccortyp
 528        do j=1,nsccortyp
 529
 530       nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
 531 c      do i=1,20
 532 c        do j=1,20
 533          do l=1,3
 534           do k=1,nterm_sccor(j,i)
 535             v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
 536             v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
 537           enddo
 538          enddo
 539         enddo
 540       enddo
 541       return
 542       end