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       ebr_all(iparm)=ebr
 231       d0cm_all(iparm)=d0cm
 232       akcm_all(iparm)=akcm
 233       akth_all(iparm)=akth
 234       akct_all(iparm)=akct
 235       v1ss_all(iparm)=v1ss
 236       v2ss_all(iparm)=v2ss
 237       v3ss_all(iparm)=v3ss
 238 c Store SC-backbone correlation parameters
 239       do i=1,nsccortyp
 240        do j=1,nsccortyp
 241
 242       nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
 243         do l=1,3
 244            do k=1,nterm_sccor(j,i)
 245             v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
 246             v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
 247           enddo
 248          enddo
 249         enddo
 250       enddo
 251       return
 252       end
 253 c--------------------------------------------------------------------------
 254       subroutine restore_parm(iparm)
 255 C
 256 C Store parameters of set IPARM
 257 C valence angles and the side chains and energy parameters.
 258 C
 259       implicit none
 260       include 'DIMENSIONS'
 261       include 'DIMENSIONS.ZSCOPT'
 262       include 'DIMENSIONS.FREE'
 263       include 'COMMON.IOUNITS'
 264       include 'COMMON.CHAIN'
 265       include 'COMMON.INTERACT'
 266       include 'COMMON.GEO'
 267       include 'COMMON.LOCAL'
 268       include 'COMMON.TORSION'
 269       include 'COMMON.FFIELD'
 270       include 'COMMON.NAMES'
 271       include 'COMMON.SBRIDGE'
 272       include 'COMMON.SCROT'
 273       include 'COMMON.SCCOR'
 274       include 'COMMON.ALLPARM'
 275       integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 276
 277 c Restore weights
 278       wsc=ww_all(1,iparm)
 279       wscp=ww_all(2,iparm)
 280       welec=ww_all(3,iparm)
 281       wcorr=ww_all(4,iparm)
 282       wcorr5=ww_all(5,iparm)
 283       wcorr6=ww_all(6,iparm)
 284       wel_loc=ww_all(7,iparm)
 285       wturn3=ww_all(8,iparm)
 286       wturn4=ww_all(9,iparm)
 287       wturn6=ww_all(10,iparm)
 288       wang=ww_all(11,iparm)
 289       wscloc=ww_all(12,iparm)
 290       wtor=ww_all(13,iparm)
 291       wtor_d=ww_all(14,iparm)
 292       wstrain=ww_all(15,iparm)
 293       wvdwpp=ww_all(16,iparm)
 294       wbond=ww_all(17,iparm)
 295       wsccor=ww_all(19,iparm)
 296 c Restore bond parameters
 297       vbldp0=vbldp0_all(iparm)
 298       akp=akp_all(iparm)
 299       do i=1,ntyp
 300         nbondterm(i)=nbondterm_all(i,iparm)
 301         do j=1,nbondterm(i)
 302           vbldsc0(j,i)=vbldsc0_all(j,i,iparm)
 303           aksc(j,i)=aksc_all(j,i,iparm)
 304           abond0(j,i)=abond0_all(j,i,iparm)
 305         enddo
 306       enddo
 307 c Restore bond angle parameters
 308 #ifdef CRYST_THETA
 309       do i=-ntyp,ntyp
 310         a0thet(i)=a0thet_all(i,iparm)
 311
 312         do ichir1=-1,1
 313         do ichir2=-1,1
 314         do j=1,2
 315           athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
 316           bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
 317        enddo
 318        enddo
 319        enddo
 320         do j=0,3
 321           polthet(j,i)=polthet_all(j,i,iparm)
 322         enddo
 323         do j=1,3
 324           gthet(j,i)=gthet_all(j,i,iparm)
 325         enddo
 326         theta0(i)=theta0_all(i,iparm)
 327         sig0(i)=sig0_all(i,iparm)
 328         sigc0(i)=sigc0_all(i,iparm)
 329       enddo
 330 #else
 331       nthetyp=nthetyp_all(iparm)
 332       ntheterm=ntheterm_all(iparm)
 333       ntheterm2=ntheterm2_all(iparm)
 334       ntheterm3=ntheterm3_all(iparm)
 335       nsingle=nsingle_all(iparm)
 336       ndouble=ndouble_all(iparm)
 337       nntheterm=nntheterm_all(iparm)
 338       do i=1,ntyp1
 339         ithetyp(i)=ithetyp_all(i,iparm)
 340       enddo
 341       do i=1,maxthetyp1
 342         do j=1,maxthetyp1
 343           do k=1,maxthetyp1
 344             aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
 345             do l=1,ntheterm
 346               aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
 347             enddo
 348             do l=1,ntheterm2
 349               do m=1,nsingle
 350                 bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
 351                 ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
 352                 ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
 353                 eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm)
 354               enddo
 355             enddo
 356             do l=1,ntheterm3
 357               do m=1,ndouble
 358                 do mm=1,ndouble
 359                  ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
 360                  ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
 361                 enddo
 362               enddo
 363             enddo
 364           enddo
 365         enddo
 366       enddo
 367 #endif
 368 c Restore the sidechain rotamer parameters
 369 #ifdef CRYST_SC
 370       do i=-ntyp,ntyp
 371         if (i.eq.0) cycle
 372         iii=iabs(i)
 373         nlob(iii)=nlob_all(iii,iparm)
 374         do j=1,nlob(iii)
 375           bsc(j,iii)=bsc_all(j,iii,iparm)
 376           do k=1,3
 377             censc(k,j,i)=censc_all(k,j,i,iparm)
 378           enddo
 379           do k=1,3
 380             do l=1,3
 381               gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
 382             enddo
 383           enddo
 384         enddo
 385       enddo
 386 #else
 387       do i=1,ntyp
 388         do j=1,65
 389           sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
 390         enddo
 391       enddo
 392 #endif
 393 c Restore the torsional parameters
 394       do iblock=1,2
 395       do i=-ntortyp+1,ntortyp-1
 396         do j=-ntortyp+1,ntortyp-1
 397           v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
 398           nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
 399           nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
 400           do k=1,nterm(i,j,iblock)
 401             v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
 402             v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
 403            enddo
 404           do k=1,nlor(i,j,iblock)
 405              vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
 406              vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
 407              vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
 408            enddo
 409          enddo
 410        enddo
 411       enddo
 412 c Restore the double torsional parameters
 413       do iblock=1,2
 414       do i=-ntortyp+1,ntortyp-1
 415         do j=-ntortyp+1,ntortyp-1
 416           do k=-ntortyp+1,ntortyp-1
 417             ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
 418             ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
 419             do l=1,ntermd_1(i,j,k,iblock)
 420               v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
 421               v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
 422               v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
 423               v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
 424              enddo
 425             do l=1,ntermd_2(i,j,k,iblock)
 426               do m=1,ntermd_2(i,j,k,iblock)
 427                 v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
 428                enddo
 429              enddo
 430            enddo
 431          enddo
 432        enddo
 433       enddo
 434 c Restore parameters of the cumulants
 435       do i=-nloctyp,nloctyp
 436         do j=1,2
 437           b1(j,i)=b1_all(j,i,iparm)
 438           b1tilde(j,i)=b1tilde_all(j,i,iparm)
 439           b2(j,i)=b2_all(j,i,iparm)
 440         enddo
 441         do j=1,2
 442           do k=1,2
 443             cc(k,j,i)=cc_all(k,j,i,iparm)
 444             ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
 445             dd(k,j,i)=dd_all(k,j,i,iparm)
 446             dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
 447             ee(k,j,i)=ee_all(k,j,i,iparm)
 448           enddo
 449         enddo
 450       enddo
 451 c Restore the parameters of electrostatic interactions
 452       do i=1,2
 453         do j=1,2
 454           app(j,i)=app_all(j,i,iparm)
 455           bpp(j,i)=bpp_all(j,i,iparm)
 456           ael6(j,i)=ael6_all(j,i,iparm)
 457           ael3(j,i)=ael3_all(j,i,iparm)
 458         enddo
 459       enddo
 460 c Restore sidechain parameters
 461       do i=1,ntyp
 462         do j=1,ntyp
 463           aa(j,i)=aa_all(j,i,iparm)
 464           bb(j,i)=bb_all(j,i,iparm)
 465           r0(j,i)=r0_all(j,i,iparm)
 466           sigma(j,i)=sigma_all(j,i,iparm)
 467           chi(j,i)=chi_all(j,i,iparm)
 468           augm(j,i)=augm_all(j,i,iparm)
 469           eps(j,i)=eps_all(j,i,iparm)
 470         enddo
 471       enddo
 472       do i=1,ntyp
 473         chip(i)=chip_all(i,iparm)
 474         alp(i)=alp_all(i,iparm)
 475       enddo
 476 c Restore the SCp parameters
 477       do i=1,ntyp
 478         do j=1,2
 479           aad(i,j)=aad_all(i,j,iparm)
 480           bad(i,j)=bad_all(i,j,iparm)
 481         enddo
 482       enddo
 483 c Restore disulfide-bond parameters
 484       ebr=ebr_all(iparm)
 485       d0cm=d0cm_all(iparm)
 486       akcm=akcm_all(iparm)
 487       akth=akth_all(iparm)
 488       akct=akct_all(iparm)
 489       v1ss=v1ss_all(iparm)
 490       v2ss=v2ss_all(iparm)
 491       v3ss=v3ss_all(iparm)
 492 c Restore SC-backbone correlation parameters
 493       do i=1,nsccortyp
 494        do j=1,nsccortyp
 495
 496       nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
 497 c      do i=1,20
 498 c        do j=1,20
 499          do l=1,3
 500           do k=1,nterm_sccor(j,i)
 501             v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
 502             v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
 503           enddo
 504          enddo
 505         enddo
 506       enddo
 507       return
 508       end