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