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