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