source/wham/src-NEWSC/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
  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=1,ntyp
  57         a0thet_all(i,iparm)=a0thet(i)
  58         do j=1,2
  59           athet_all(j,i,iparm)=athet(j,i)
  60           bthet_all(j,i,iparm)=bthet(j,i)
  61         enddo
  62         do j=0,3
  63           polthet_all(j,i,iparm)=polthet(j,i)
  64         enddo
  65         do j=1,3
  66           gthet_all(j,i,iparm)=gthet(j,i)
  67         enddo
  68         theta0_all(i,iparm)=theta0(i)
  69         sig0_all(i,iparm)=sig0(i)
  70         sigc0_all(i,iparm)=sigc0(i)
  71       enddo
  72 #else
  73       nthetyp_all(iparm)=nthetyp
  74       ntheterm_all(iparm)=ntheterm
  75       ntheterm2_all(iparm)=ntheterm2
  76       ntheterm3_all(iparm)=ntheterm3
  77       nsingle_all(iparm)=nsingle
  78       ndouble_all(iparm)=ndouble
  79       nntheterm_all(iparm)=nntheterm
  80       do i=1,ntyp1
  81         ithetyp_all(i,iparm)=ithetyp(i)
  82       enddo
  83       do i=1,maxthetyp1
  84         do j=1,maxthetyp1
  85           do k=1,maxthetyp1
  86             aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
  87             do l=1,ntheterm
  88               aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
  89             enddo
  90             do l=1,ntheterm2
  91               do m=1,nsingle
  92                 bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k)
  93                 ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k)
  94                 ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k)
  95                 eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k)
  96               enddo
  97             enddo
  98             do l=1,ntheterm3
  99               do m=1,ndouble
 100                 do mm=1,ndouble
 101                  ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k)
 102                  ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k)
 103                 enddo
 104               enddo
 105             enddo
 106           enddo
 107         enddo
 108       enddo
 109 #endif
 110 #ifdef CRYST_SC
 111 c Store the sidechain rotamer parameters
 112       do i=1,ntyp
 113         nlob_all(i,iparm)=nlob(i)
 114         do j=1,nlob(i)
 115           bsc_all(j,i,iparm)=bsc(j,i)
 116           do k=1,3
 117             censc_all(k,j,i,iparm)=censc(k,j,i)
 118           enddo
 119           do k=1,3
 120             do l=1,3
 121               gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
 122             enddo
 123           enddo
 124         enddo
 125       enddo
 126 #else
 127       do i=1,ntyp
 128         do j=1,65
 129           sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
 130         enddo
 131       enddo
 132 #endif
 133 c Store the torsional parameters
 134       do i=1,ntortyp
 135         do j=1,ntortyp
 136           v0_all(i,j,iparm)=v0(i,j)
 137           nterm_all(i,j,iparm)=nterm(i,j)
 138           nlor_all(i,j,iparm)=nlor(i,j)
 139           do k=1,nterm(i,j)
 140             v1_all(k,i,j,iparm)=v1(k,i,j)
 141             v2_all(k,i,j,iparm)=v2(i,i,j)
 142           enddo
 143           do k=1,nlor(i,j)
 144             vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
 145             vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
 146             vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
 147           enddo
 148         enddo
 149       enddo
 150 c Store the double torsional parameters
 151       do i=1,ntortyp
 152         do j=1,ntortyp
 153           do k=1,ntortyp
 154             ntermd1_all(i,j,k,iparm)=ntermd_1(i,j,k)
 155             ntermd2_all(i,j,k,iparm)=ntermd_2(i,j,k)
 156             do l=1,ntermd_1(i,j,k)
 157               v1c_all(1,l,i,j,k,iparm)=v1c(1,l,i,j,k)
 158               v1c_all(2,l,i,j,k,iparm)=v1c(2,l,i,j,k)
 159               v2c_all(1,l,i,j,k,iparm)=v2c(1,l,i,j,k)
 160               v2c_all(2,l,i,j,k,iparm)=v2c(2,l,i,j,k)
 161             enddo
 162             do l=1,ntermd_2(i,j,k)
 163               do m=1,ntermd_2(i,j,k)
 164                 v2s_all(l,m,i,j,k,iparm)=v2s(l,m,i,j,k)
 165               enddo
 166             enddo
 167           enddo
 168         enddo
 169       enddo
 170 c Store parameters of the cumulants
 171       do i=1,nloctyp
 172         do j=1,2
 173           b1_all(j,i,iparm)=b1(j,i)
 174           b1tilde_all(j,i,iparm)=b1tilde(j,i)
 175           b2_all(j,i,iparm)=b2(j,i)
 176         enddo
 177         do j=1,2
 178           do k=1,2
 179             cc_all(k,j,i,iparm)=cc(k,j,i)
 180             ctilde_all(k,j,i,iparm)=ctilde(k,j,i)
 181             dd_all(k,j,i,iparm)=dd(k,j,i)
 182             dtilde_all(k,j,i,iparm)=dtilde(k,j,i)
 183             ee_all(k,j,i,iparm)=ee(k,j,i)
 184           enddo
 185         enddo
 186       enddo
 187 c Store the parameters of electrostatic interactions
 188       do i=1,2
 189         do j=1,2
 190           app_all(j,i,iparm)=app(j,i)
 191           bpp_all(j,i,iparm)=bpp(j,i)
 192           ael6_all(j,i,iparm)=ael6(j,i)
 193           ael3_all(j,i,iparm)=ael3(j,i)
 194         enddo
 195       enddo
 196 c Store sidechain parameters
 197       do i=1,ntyp
 198         do j=1,ntyp
 199           aa_all(j,i,iparm)=aa(j,i)
 200           bb_all(j,i,iparm)=bb(j,i)
 201           r0_all(j,i,iparm)=r0(j,i)
 202           sigma_all(j,i,iparm)=sigma(j,i)
 203           chi_all(j,i,iparm)=chi(j,i)
 204           chipp_all(j,i,iparm)=chipp(j,i)
 205           augm_all(j,i,iparm)=augm(j,i)
 206           eps_all(j,i,iparm)=eps(j,i)
 207           sigmap1_all(j,i,iparm)=sigmap1(j,i)
 208           sigmap2_all(j,i,iparm)=sigmap2(j,i)
 209           chis_all(j,i,iparm)=chis(j,i)
 210           do k=1,4
 211             alphasur_all(k,j,i,iparm)=alphasur(k,j,i)
 212             wstate_all(k,j,i,iparm)=wstate(k,j,i)
 213           enddo
 214           nstate_all(j,i,iparm)=nstate(j,i)
 215           do k=1,2
 216             do l=1,2
 217               dhead_all(l,k,j,i,iparm)=dhead(l,k,j,i)
 218             enddo
 219           enddo
 220           do k=1,2
 221             dtail_all(k,j,i,iparm)=dtail(k,j,i)
 222           enddo
 223           epshead_all(j,i,iparm)=epshead(j,i)
 224           rborn_all(j,i,iparm)=rborn(j,i)
 225           do k=1,2
 226             wqdip_all(k,j,i,iparm)=wqdip(k,j,i)
 227           enddo
 228           wquad_all(j,i,iparm)=wquad(j,i)
 229           alphapol_all(j,i,iparm)=alphapol(j,i)
 230           do k=1,4
 231             alphiso_all(k,j,i,iparm)=alphiso(k,j,i)
 232           enddo
 233           sigiso1_all(j,i,iparm)=sigiso1(j,i)
 234           sigiso2_all(j,i,iparm)=sigiso2(j,i)
 235           epsintab_all(j,i,iparm)=epsintab(j,i)
 236         enddo
 237       enddo
 238       do i=1,ntyp
 239         chip_all(i,iparm)=chip(i)
 240         alp_all(i,iparm)=alp(i)
 241       enddo
 242 c Store the SCp parameters
 243       do i=1,ntyp
 244         do j=1,2
 245           aad_all(i,j,iparm)=aad(i,j)
 246           bad_all(i,j,iparm)=bad(i,j)
 247         enddo
 248       enddo
 249 c Store disulfide-bond parameters
 250       ebr_all(iparm)=ebr
 251       d0cm_all(iparm)=d0cm
 252       akcm_all(iparm)=akcm
 253       akth_all(iparm)=akth
 254       akct_all(iparm)=akct
 255       v1ss_all(iparm)=v1ss
 256       v2ss_all(iparm)=v2ss
 257       v3ss_all(iparm)=v3ss
 258 c Store SC-backbone correlation parameters
 259       do i=1,nsccortyp
 260        do j=1,nsccortyp
 261
 262       nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
 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
 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=1,ntyp
 330         a0thet(i)=a0thet_all(i,iparm)
 331         do j=1,2
 332           athet(j,i)=athet_all(j,i,iparm)
 333           bthet(j,i)=bthet_all(j,i,iparm)
 334         enddo
 335         do j=0,3
 336           polthet(j,i)=polthet_all(j,i,iparm)
 337         enddo
 338         do j=1,3
 339           gthet(j,i)=gthet_all(j,i,iparm)
 340         enddo
 341         theta0(i)=theta0_all(i,iparm)
 342         sig0(i)=sig0_all(i,iparm)
 343         sigc0(i)=sigc0_all(i,iparm)
 344       enddo
 345 #else
 346       nthetyp=nthetyp_all(iparm)
 347       ntheterm=ntheterm_all(iparm)
 348       ntheterm2=ntheterm2_all(iparm)
 349       ntheterm3=ntheterm3_all(iparm)
 350       nsingle=nsingle_all(iparm)
 351       ndouble=ndouble_all(iparm)
 352       nntheterm=nntheterm_all(iparm)
 353       do i=1,ntyp1
 354         ithetyp(i)=ithetyp_all(i,iparm)
 355       enddo
 356       do i=1,maxthetyp1
 357         do j=1,maxthetyp1
 358           do k=1,maxthetyp1
 359             aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
 360             do l=1,ntheterm
 361               aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
 362             enddo
 363             do l=1,ntheterm2
 364               do m=1,nsingle
 365                 bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
 366                 ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
 367                 ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
 368                 eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,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 #endif
 383 c Restore the sidechain rotamer parameters
 384 #ifdef CRYST_SC
 385       do i=1,ntyp
 386         nlob(i)=nlob_all(i,iparm)
 387         do j=1,nlob(i)
 388           bsc(j,i)=bsc_all(j,i,iparm)
 389           do k=1,3
 390             censc(k,j,i)=censc_all(k,j,i,iparm)
 391           enddo
 392           do k=1,3
 393             do l=1,3
 394               gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
 395             enddo
 396           enddo
 397         enddo
 398       enddo
 399 #else
 400       do i=1,ntyp
 401         do j=1,65
 402           sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
 403         enddo
 404       enddo
 405 #endif
 406 c Restore the torsional parameters
 407       do i=1,ntortyp
 408         do j=1,ntortyp
 409           v0(i,j)=v0_all(i,j,iparm)
 410           nterm(i,j)=nterm_all(i,j,iparm)
 411           nlor(i,j)=nlor_all(i,j,iparm)
 412           do k=1,nterm(i,j)
 413             v1(k,i,j)=v1_all(k,i,j,iparm)
 414             v2(i,i,j)=v2_all(k,i,j,iparm)
 415           enddo
 416           do k=1,nlor(i,j)
 417             vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
 418             vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
 419             vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
 420           enddo
 421         enddo
 422       enddo
 423 c Restore the double torsional parameters
 424       do i=1,ntortyp
 425         do j=1,ntortyp
 426           do k=1,ntortyp
 427             ntermd_1(i,j,k)=ntermd1_all(i,j,k,iparm)
 428             ntermd_2(i,j,k)=ntermd2_all(i,j,k,iparm)
 429             do l=1,ntermd_1(i,j,k)
 430               v1c(1,l,i,j,k)=v1c_all(1,l,i,j,k,iparm)
 431               v1c(2,l,i,j,k)=v1c_all(2,l,i,j,k,iparm)
 432               v2c(1,l,i,j,k)=v2c_all(1,l,i,j,k,iparm)
 433               v2c(2,l,i,j,k)=v2c_all(2,l,i,j,k,iparm)
 434             enddo
 435             do l=1,ntermd_2(i,j,k)
 436               do m=1,ntermd_2(i,j,k)
 437                 v2s(l,m,i,j,k)=v2s_all(l,m,i,j,k,iparm)
 438               enddo
 439             enddo
 440           enddo
 441         enddo
 442       enddo
 443 c Restore parameters of the cumulants
 444       do i=1,nloctyp
 445         do j=1,2
 446           b1(j,i)=b1_all(j,i,iparm)
 447           b1tilde(j,i)=b1tilde_all(j,i,iparm)
 448           b2(j,i)=b2_all(j,i,iparm)
 449         enddo
 450         do j=1,2
 451           do k=1,2
 452             cc(k,j,i)=cc_all(k,j,i,iparm)
 453             ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
 454             dd(k,j,i)=dd_all(k,j,i,iparm)
 455             dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
 456             ee(k,j,i)=ee_all(k,j,i,iparm)
 457           enddo
 458         enddo
 459       enddo
 460 c Restore the parameters of electrostatic interactions
 461       do i=1,2
 462         do j=1,2
 463           app(j,i)=app_all(j,i,iparm)
 464           bpp(j,i)=bpp_all(j,i,iparm)
 465           ael6(j,i)=ael6_all(j,i,iparm)
 466           ael3(j,i)=ael3_all(j,i,iparm)
 467         enddo
 468       enddo
 469 c Restore sidechain parameters
 470       do i=1,ntyp
 471         do j=1,ntyp
 472           aa(j,i)=aa_all(j,i,iparm)
 473           bb(j,i)=bb_all(j,i,iparm)
 474           r0(j,i)=r0_all(j,i,iparm)
 475           sigma(j,i)=sigma_all(j,i,iparm)
 476           chi(j,i)=chi_all(j,i,iparm)
 477           chipp(j,i)=chipp_all(j,i,iparm)
 478           augm(j,i)=augm_all(j,i,iparm)
 479           eps(j,i)=eps_all(j,i,iparm)
 480           sigmap1(j,i)=sigmap1_all(j,i,iparm)
 481           sigmap2(j,i)=sigmap2_all(j,i,iparm)
 482           chis(j,i)=chis_all(j,i,iparm)
 483           do k=1,4
 484             alphasur(k,j,i)=alphasur_all(k,j,i,iparm)
 485             wstate(k,j,i)=wstate_all(k,j,i,iparm)
 486           enddo
 487           nstate(j,i)=nstate_all(j,i,iparm)
 488           do k=1,2
 489             do l=1,2
 490               dhead(l,k,j,i)=dhead_all(l,k,j,i,iparm)
 491             enddo
 492           enddo
 493           do k=1,2
 494             dtail(k,j,i)=dtail_all(k,j,i,iparm)
 495           enddo
 496           epshead(j,i)=epshead_all(j,i,iparm)
 497           rborn(j,i)=rborn_all(j,i,iparm)
 498           do k=1,2
 499             wqdip(k,j,i)=wqdip_all(k,j,i,iparm)
 500           enddo
 501           wquad(j,i)=wquad_all(j,i,iparm)
 502           alphapol(j,i)=alphapol_all(j,i,iparm)
 503           do k=1,4
 504             alphiso(k,j,i)=alphiso_all(k,j,i,iparm)
 505           enddo
 506           sigiso1(j,i)=sigiso1_all(j,i,iparm)
 507           sigiso2(j,i)=sigiso2_all(j,i,iparm)
 508           epsintab(j,i)=epsintab_all(j,i,iparm)
 509         enddo
 510       enddo
 511       do i=1,ntyp
 512         chip(i)=chip_all(i,iparm)
 513         alp(i)=alp_all(i,iparm)
 514       enddo
 515 c Restore the SCp parameters
 516       do i=1,ntyp
 517         do j=1,2
 518           aad(i,j)=aad_all(i,j,iparm)
 519           bad(i,j)=bad_all(i,j,iparm)
 520         enddo
 521       enddo
 522 c Restore disulfide-bond parameters
 523       ebr=ebr_all(iparm)
 524       d0cm=d0cm_all(iparm)
 525       akcm=akcm_all(iparm)
 526       akth=akth_all(iparm)
 527       akct=akct_all(iparm)
 528       v1ss=v1ss_all(iparm)
 529       v2ss=v2ss_all(iparm)
 530       v3ss=v3ss_all(iparm)
 531 c Restore SC-backbone correlation parameters
 532       do i=1,nsccortyp
 533        do j=1,nsccortyp
 534
 535       nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
 536 c      do i=1,20
 537 c        do j=1,20
 538          do l=1,3
 539           do k=1,nterm_sccor(j,i)
 540             v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
 541             v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
 542           enddo
 543          enddo
 544         enddo
 545       enddo
 546       return
 547       end