source/wham/src-M-NEWCORR/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,ii
  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=-ntyp,ntyp
  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 cc       write (iout,*) i,"storeparm1"
 134        if (i.eq.0) cycle
 135         nlob_all(iii,iparm)=nlob(iii)
 136         do j=1,nlob(iii)
 137           bsc_all(j,iii,iparm)=bsc(j,iii)
 138           do k=1,3
 139             censc_all(k,j,i,iparm)=censc(k,j,i)
 140           enddo
 141           do k=1,3
 142             do l=1,3
 143               gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
 144             enddo
 145           enddo
 146         enddo
 147       enddo
 148 #else
 149       do i=1,ntyp
 150         do j=1,65
 151           sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
 152         enddo
 153       enddo
 154 #endif
 155 c Store the torsional parameters
 156       do iblock=1,2
 157       do i=-ntortyp+1,ntortyp-1
 158         do j=-ntortyp+1,ntortyp-1
 159           v0_all(i,j,iblock,iparm)=v0(i,j,iblock)
 160           nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock)
 161           nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock)
 162           do k=1,nterm(i,j,iblock)
 163             v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock)
 164             v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock)
 165           enddo
 166           do k=1,nlor(i,j,iblock)
 167             vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
 168             vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
 169             vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
 170           enddo
 171         enddo
 172       enddo
 173       enddo
 174 c Store the double torsional parameters
 175       do iblock=1,2
 176       do i=-ntortyp+1,ntortyp-1
 177         do j=-ntortyp+1,ntortyp-1
 178           do k=-ntortyp+1,ntortyp-1
 179             ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock)
 180             ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock)
 181             do l=1,ntermd_1(i,j,k,iblock)
 182               v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock)
 183               v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock)
 184               v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock)
 185               v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock)
 186             enddo
 187             do l=1,ntermd_2(i,j,k,iblock)
 188               do m=1,ntermd_2(i,j,k,iblock)
 189                 v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock)
 190               enddo
 191             enddo
 192           enddo
 193         enddo
 194       enddo
 195       enddo
 196 c Store parameters of the cumulants
 197       do i=-nloctyp,nloctyp
 198         do j=1,2
 199           do ii=1,3
 200             bnew1_all(ii,j,i,iparm)=bnew1(ii,j,i)
 201             bnew2_all(ii,j,i,iparm)=bnew2(ii,j,i)
 202           enddo
 203         enddo
 204         eenew_all(1,i,iparm)=eenew(1,i)
 205         do j=1,2
 206           do k=1,2
 207             eeold_all(k,j,i,iparm)=eeold(k,j,i)
 208             cc_all(k,j,i,iparm)=cc(k,j,i)
 209             ctilde_all(k,j,i,iparm)=ctilde(k,j,i)
 210             dd_all(k,j,i,iparm)=dd(k,j,i)
 211             dtilde_all(k,j,i,iparm)=dtilde(k,j,i)
 212           enddo
 213         enddo
 214       enddo
 215 c Store the parameters of electrostatic interactions
 216       do i=1,2
 217         do j=1,2
 218           app_all(j,i,iparm)=app(j,i)
 219           bpp_all(j,i,iparm)=bpp(j,i)
 220           ael6_all(j,i,iparm)=ael6(j,i)
 221           ael3_all(j,i,iparm)=ael3(j,i)
 222         enddo
 223       enddo
 224 c Store sidechain parameters
 225       do i=1,ntyp
 226         do j=1,ntyp
 227           aa_all(j,i,iparm)=aa(j,i)
 228           bb_all(j,i,iparm)=bb(j,i)
 229           r0_all(j,i,iparm)=r0(j,i)
 230           sigma_all(j,i,iparm)=sigma(j,i)
 231           chi_all(j,i,iparm)=chi(j,i)
 232           augm_all(j,i,iparm)=augm(j,i)
 233           eps_all(j,i,iparm)=eps(j,i)
 234         enddo
 235       enddo
 236       do i=1,ntyp
 237         chip_all(i,iparm)=chip(i)
 238         alp_all(i,iparm)=alp(i)
 239       enddo
 240 c Store the SCp parameters
 241       do i=1,ntyp
 242         do j=1,2
 243           aad_all(i,j,iparm)=aad(i,j)
 244           bad_all(i,j,iparm)=bad(i,j)
 245         enddo
 246       enddo
 247 c Store disulfide-bond parameters
 248       ebr_all(iparm)=ebr
 249       d0cm_all(iparm)=d0cm
 250       akcm_all(iparm)=akcm
 251       akth_all(iparm)=akth
 252       akct_all(iparm)=akct
 253       v1ss_all(iparm)=v1ss
 254       v2ss_all(iparm)=v2ss
 255       v3ss_all(iparm)=v3ss
 256 c Store SC-backbone correlation parameters
 257       do i=-nsccortyp,nsccortyp
 258        do j=-nsccortyp,nsccortyp
 259
 260       nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
 261 c      do i=1,20
 262 c        do j=1,20
 263          do l=1,3
 264           do k=1,nterm_sccor(j,i)
 265             v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
 266             v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
 267            enddo
 268           enddo
 269         enddo
 270       enddo
 271       return
 272       end
 273 c--------------------------------------------------------------------------
 274       subroutine restore_parm(iparm)
 275 C
 276 C Store parameters of set IPARM
 277 C valence angles and the side chains and energy parameters.
 278 C
 279       implicit none
 280       include 'DIMENSIONS'
 281       include 'DIMENSIONS.ZSCOPT'
 282       include 'DIMENSIONS.FREE'
 283       include 'COMMON.IOUNITS'
 284       include 'COMMON.CHAIN'
 285       include 'COMMON.INTERACT'
 286       include 'COMMON.GEO'
 287       include 'COMMON.LOCAL'
 288       include 'COMMON.TORSION'
 289       include 'COMMON.FFIELD'
 290       include 'COMMON.NAMES'
 291       include 'COMMON.SBRIDGE'
 292       include 'COMMON.SCROT'
 293       include 'COMMON.SCCOR'
 294       include 'COMMON.ALLPARM'
 295       integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii,ii
 296
 297 c Restore weights
 298       wsc=ww_all(1,iparm)
 299       wscp=ww_all(2,iparm)
 300       welec=ww_all(3,iparm)
 301       wcorr=ww_all(4,iparm)
 302       wcorr5=ww_all(5,iparm)
 303       wcorr6=ww_all(6,iparm)
 304       wel_loc=ww_all(7,iparm)
 305       wturn3=ww_all(8,iparm)
 306       wturn4=ww_all(9,iparm)
 307       wturn6=ww_all(10,iparm)
 308       wang=ww_all(11,iparm)
 309       wscloc=ww_all(12,iparm)
 310       wtor=ww_all(13,iparm)
 311       wtor_d=ww_all(14,iparm)
 312       wstrain=ww_all(15,iparm)
 313       wvdwpp=ww_all(16,iparm)
 314       wbond=ww_all(17,iparm)
 315       wsccor=ww_all(19,iparm)
 316 c Restore bond parameters
 317       vbldp0=vbldp0_all(iparm)
 318       akp=akp_all(iparm)
 319       do i=1,ntyp
 320         nbondterm(i)=nbondterm_all(i,iparm)
 321         do j=1,nbondterm(i)
 322           vbldsc0(j,i)=vbldsc0_all(j,i,iparm)
 323           aksc(j,i)=aksc_all(j,i,iparm)
 324           abond0(j,i)=abond0_all(j,i,iparm)
 325         enddo
 326       enddo
 327 c Restore bond angle parameters
 328 #ifdef CRYST_THETA
 329       do i=-ntyp,ntyp
 330         a0thet(i)=a0thet_all(i,iparm)
 331         do ichir1=-1,1
 332         do ichir2=-1,1
 333         do j=1,2
 334           athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
 335           bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
 336         enddo
 337         enddo
 338         enddo
 339         do j=0,3
 340           polthet(j,i)=polthet_all(j,i,iparm)
 341         enddo
 342         do j=1,3
 343           gthet(j,i)=gthet_all(j,i,iparm)
 344         enddo
 345         theta0(i)=theta0_all(i,iparm)
 346         sig0(i)=sig0_all(i,iparm)
 347         sigc0(i)=sigc0_all(i,iparm)
 348       enddo
 349 #else
 350       nthetyp=nthetyp_all(iparm)
 351       ntheterm=ntheterm_all(iparm)
 352       ntheterm2=ntheterm2_all(iparm)
 353       ntheterm3=ntheterm3_all(iparm)
 354       nsingle=nsingle_all(iparm)
 355       ndouble=ndouble_all(iparm)
 356       nntheterm=nntheterm_all(iparm)
 357       do i=-ntyp,ntyp
 358         ithetyp(i)=ithetyp_all(i,iparm)
 359       enddo
 360       do iblock=1,2
 361       do i=-maxthetyp1,maxthetyp1
 362         do j=-maxthetyp1,maxthetyp1
 363           do k=-maxthetyp1,maxthetyp1
 364             aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
 365             do l=1,ntheterm
 366               aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
 367             enddo
 368             do l=1,ntheterm2
 369               do m=1,nsingle
 370                 bbthet(m,l,i,j,k,iblock)=
 371      &bbthet_all(m,l,i,j,k,iblock,iparm)
 372                 ccthet(m,l,i,j,k,iblock)=
 373      &ccthet_all(m,l,i,j,k,iblock,iparm)
 374                 ddthet(m,l,i,j,k,iblock)=
 375      &ddthet_all(m,l,i,j,k,iblock,iparm)
 376                 eethet(m,l,i,j,k,iblock)=
 377      &eethet_all(m,l,i,j,k,iblock,iparm)
 378               enddo
 379             enddo
 380             do l=1,ntheterm3
 381               do m=1,ndouble
 382                 do mm=1,ndouble
 383                 if (iblock.eq.1) then
 384                  ffthet(mm,m,l,i,j,k,iblock)=
 385      &ffthet_all1(mm,m,l,i,j,k,iparm)
 386                  ggthet(mm,m,l,i,j,k,iblock)=
 387      &ggthet_all1(mm,m,l,i,j,k,iparm)
 388                 else
 389                  ffthet(mm,m,l,i,j,k,iblock)=
 390      &ffthet_all2(mm,m,l,i,j,k,iparm)
 391                  ggthet(mm,m,l,i,j,k,iblock)=
 392      &ggthet_all2(mm,m,l,i,j,k,iparm)
 393                 endif
 394                 enddo
 395               enddo
 396             enddo
 397           enddo
 398         enddo
 399       enddo
 400       enddo
 401 #endif
 402 c Restore the sidechain rotamer parameters
 403 #ifdef CRYST_SC
 404       do i=-ntyp,ntyp
 405         if (i.eq.0) cycle
 406         iii=iabs(i)
 407         nlob(iii)=nlob_all(iii,iparm)
 408         do j=1,nlob(iii)
 409           bsc(j,iii)=bsc_all(j,iii,iparm)
 410           do k=1,3
 411             censc(k,j,i)=censc_all(k,j,i,iparm)
 412           enddo
 413           do k=1,3
 414             do l=1,3
 415               gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
 416             enddo
 417           enddo
 418         enddo
 419       enddo
 420 #else
 421       do i=1,ntyp
 422         do j=1,65
 423           sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
 424         enddo
 425       enddo
 426 #endif
 427 c Restore the torsional parameters
 428       do iblock=1,2
 429       do i=-ntortyp+1,ntortyp-1
 430         do j=-ntortyp+1,ntortyp-1
 431           v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
 432           nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
 433           nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
 434           do k=1,nterm(i,j,iblock)
 435             v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
 436             v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
 437           enddo
 438           do k=1,nlor(i,j,iblock)
 439             vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
 440             vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
 441             vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
 442           enddo
 443         enddo
 444       enddo
 445       enddo
 446 c Restore the double torsional parameters
 447       do iblock=1,2
 448       do i=-ntortyp+1,ntortyp-1
 449         do j=-ntortyp+1,ntortyp-1
 450           do k=-ntortyp+1,ntortyp-1
 451             ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
 452             ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
 453             do l=1,ntermd_1(i,j,k,iblock)
 454               v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
 455               v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
 456               v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
 457               v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
 458             enddo
 459             do l=1,ntermd_2(i,j,k,iblock)
 460               do m=1,ntermd_2(i,j,k,iblock)
 461                 v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
 462               enddo
 463             enddo
 464           enddo
 465         enddo
 466       enddo
 467       enddo
 468 c Restore parameters of the cumulants
 469       do i=-nloctyp,nloctyp
 470         do j=1,2
 471           do ii=1,3
 472             bnew1(ii,j,i)=bnew1_all(ii,j,i,iparm)
 473             bnew2(ii,j,i)=bnew2_all(ii,j,i,iparm)
 474           enddo
 475         enddo
 476         eenew(1,i)=eenew_all(1,i,iparm)
 477         do j=1,2
 478           do k=1,2
 479             eeold(k,j,i)=eeold_all(k,j,i,iparm)
 480             cc(k,j,i)=cc_all(k,j,i,iparm)
 481             ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
 482             dd(k,j,i)=dd_all(k,j,i,iparm)
 483             dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
 484           enddo
 485         enddo
 486       enddo
 487 c Restore the parameters of electrostatic interactions
 488       do i=1,2
 489         do j=1,2
 490           app(j,i)=app_all(j,i,iparm)
 491           bpp(j,i)=bpp_all(j,i,iparm)
 492           ael6(j,i)=ael6_all(j,i,iparm)
 493           ael3(j,i)=ael3_all(j,i,iparm)
 494         enddo
 495       enddo
 496 c Restore sidechain parameters
 497       do i=1,ntyp
 498         do j=1,ntyp
 499           aa(j,i)=aa_all(j,i,iparm)
 500           bb(j,i)=bb_all(j,i,iparm)
 501           r0(j,i)=r0_all(j,i,iparm)
 502           sigma(j,i)=sigma_all(j,i,iparm)
 503           chi(j,i)=chi_all(j,i,iparm)
 504           augm(j,i)=augm_all(j,i,iparm)
 505           eps(j,i)=eps_all(j,i,iparm)
 506         enddo
 507       enddo
 508       do i=1,ntyp
 509         chip(i)=chip_all(i,iparm)
 510         alp(i)=alp_all(i,iparm)
 511       enddo
 512 c Restore the SCp parameters
 513       do i=1,ntyp
 514         do j=1,2
 515           aad(i,j)=aad_all(i,j,iparm)
 516           bad(i,j)=bad_all(i,j,iparm)
 517         enddo
 518       enddo
 519 c Restore disulfide-bond parameters
 520       ebr=ebr_all(iparm)
 521       d0cm=d0cm_all(iparm)
 522       akcm=akcm_all(iparm)
 523       akth=akth_all(iparm)
 524       akct=akct_all(iparm)
 525       v1ss=v1ss_all(iparm)
 526       v2ss=v2ss_all(iparm)
 527       v3ss=v3ss_all(iparm)
 528 c Restore SC-backbone correlation parameters
 529       do i=-nsccortyp,nsccortyp
 530        do j=-nsccortyp,nsccortyp
 531
 532       nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
 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