1 subroutine store_parm(iparm)
3 C Store parameters of set IPARM
4 C valence angles and the side chains and energy parameters.
8 include 'DIMENSIONS.ZSCOPT'
9 include 'DIMENSIONS.FREE'
10 include 'COMMON.IOUNITS'
11 include 'COMMON.CHAIN'
12 include 'COMMON.INTERACT'
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
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
36 ww_all(12,iparm)=wscloc
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
47 nbondterm_all(i,iparm)=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)
54 c Store bond angle parameters
57 a0thet_all(i,iparm)=a0thet(i)
59 athet_all(j,i,iparm)=athet(j,i)
60 bthet_all(j,i,iparm)=bthet(j,i)
63 polthet_all(j,i,iparm)=polthet(j,i)
66 gthet_all(j,i,iparm)=gthet(j,i)
68 theta0_all(i,iparm)=theta0(i)
69 sig0_all(i,iparm)=sig0(i)
70 sigc0_all(i,iparm)=sigc0(i)
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
81 ithetyp_all(i,iparm)=ithetyp(i)
86 aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
88 aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
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)
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)
111 c Store the sidechain rotamer parameters
113 nlob_all(i,iparm)=nlob(i)
115 bsc_all(j,i,iparm)=bsc(j,i)
117 censc_all(k,j,i,iparm)=censc(k,j,i)
121 gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
129 sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
133 c Store the torsional parameters
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)
140 v1_all(k,i,j,iparm)=v1(k,i,j)
141 v2_all(k,i,j,iparm)=v2(i,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)
150 c Store the double torsional parameters
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)
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)
170 c Store parameters of the cumulants
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)
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)
187 c Store the parameters of electrostatic interactions
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)
196 c Store sidechain parameters
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)
211 alphasur_all(k,j,i,iparm)=alphasur(k,j,i)
212 wstate_all(k,j,i,iparm)=wstate(k,j,i)
214 nstate_all(j,i,iparm)=nstate(j,i)
217 dhead_all(l,k,j,i,iparm)=dhead(l,k,j,i)
221 dtail_all(k,j,i,iparm)=dtail(k,j,i)
223 epshead_all(j,i,iparm)=epshead(j,i)
224 rborn_all(j,i,iparm)=rborn(j,i)
226 wqdip_all(k,j,i,iparm)=wqdip(k,j,i)
228 wquad_all(j,i,iparm)=wquad(j,i)
229 alphapol_all(j,i,iparm)=alphapol(j,i)
231 alphiso_all(k,j,i,iparm)=alphiso(k,j,i)
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)
239 chip_all(i,iparm)=chip(i)
240 alp_all(i,iparm)=alp(i)
242 c Store the SCp parameters
245 aad_all(i,j,iparm)=aad(i,j)
246 bad_all(i,j,iparm)=bad(i,j)
249 c Store disulfide-bond parameters
258 c Store SC-backbone correlation parameters
262 nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
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)
273 c--------------------------------------------------------------------------
274 subroutine restore_parm(iparm)
276 C Store parameters of set IPARM
277 C valence angles and the side chains and energy parameters.
281 include 'DIMENSIONS.ZSCOPT'
282 include 'DIMENSIONS.FREE'
283 include 'COMMON.IOUNITS'
284 include 'COMMON.CHAIN'
285 include 'COMMON.INTERACT'
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
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)
320 nbondterm(i)=nbondterm_all(i,iparm)
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)
327 c Restore bond angle parameters
330 a0thet(i)=a0thet_all(i,iparm)
332 athet(j,i)=athet_all(j,i,iparm)
333 bthet(j,i)=bthet_all(j,i,iparm)
336 polthet(j,i)=polthet_all(j,i,iparm)
339 gthet(j,i)=gthet_all(j,i,iparm)
341 theta0(i)=theta0_all(i,iparm)
342 sig0(i)=sig0_all(i,iparm)
343 sigc0(i)=sigc0_all(i,iparm)
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)
354 ithetyp(i)=ithetyp_all(i,iparm)
359 aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
361 aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
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)
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)
383 c Restore the sidechain rotamer parameters
386 nlob(i)=nlob_all(i,iparm)
388 bsc(j,i)=bsc_all(j,i,iparm)
390 censc(k,j,i)=censc_all(k,j,i,iparm)
394 gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
402 sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
406 c Restore the torsional parameters
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)
413 v1(k,i,j)=v1_all(k,i,j,iparm)
414 v2(i,i,j)=v2_all(k,i,j,iparm)
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)
423 c Restore the double torsional parameters
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)
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)
443 c Restore parameters of the cumulants
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)
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)
460 c Restore the parameters of electrostatic interactions
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)
469 c Restore sidechain parameters
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)
484 alphasur(k,j,i)=alphasur_all(k,j,i,iparm)
485 wstate(k,j,i)=wstate_all(k,j,i,iparm)
487 nstate(j,i)=nstate_all(j,i,iparm)
490 dhead(l,k,j,i)=dhead_all(l,k,j,i,iparm)
494 dtail(k,j,i)=dtail_all(k,j,i,iparm)
496 epshead(j,i)=epshead_all(j,i,iparm)
497 rborn(j,i)=rborn_all(j,i,iparm)
499 wqdip(k,j,i)=wqdip_all(k,j,i,iparm)
501 wquad(j,i)=wquad_all(j,i,iparm)
502 alphapol(j,i)=alphapol_all(j,i,iparm)
504 alphiso(k,j,i)=alphiso_all(k,j,i,iparm)
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)
512 chip(i)=chip_all(i,iparm)
513 alp(i)=alp_all(i,iparm)
515 c Restore the SCp parameters
518 aad(i,j)=aad_all(i,j,iparm)
519 bad(i,j)=bad_all(i,j,iparm)
522 c Restore disulfide-bond parameters
531 c Restore SC-backbone correlation parameters
535 nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
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)