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 augm_all(j,i,iparm)=augm(j,i)
205 eps_all(j,i,iparm)=eps(j,i)
209 chip_all(i,iparm)=chip(i)
210 alp_all(i,iparm)=alp(i)
212 c Store the SCp parameters
215 aad_all(i,j,iparm)=aad(i,j)
216 bad_all(i,j,iparm)=bad(i,j)
219 c Store disulfide-bond parameters
228 c Store SC-backbone correlation parameters
232 nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
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)
243 c--------------------------------------------------------------------------
244 subroutine restore_parm(iparm)
246 C Store parameters of set IPARM
247 C valence angles and the side chains and energy parameters.
251 include 'DIMENSIONS.ZSCOPT'
252 include 'DIMENSIONS.FREE'
253 include 'COMMON.IOUNITS'
254 include 'COMMON.CHAIN'
255 include 'COMMON.INTERACT'
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
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)
290 nbondterm(i)=nbondterm_all(i,iparm)
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)
297 c Restore bond angle parameters
300 a0thet(i)=a0thet_all(i,iparm)
302 athet(j,i)=athet_all(j,i,iparm)
303 bthet(j,i)=bthet_all(j,i,iparm)
306 polthet(j,i)=polthet_all(j,i,iparm)
309 gthet(j,i)=gthet_all(j,i,iparm)
311 theta0(i)=theta0_all(i,iparm)
312 sig0(i)=sig0_all(i,iparm)
313 sigc0(i)=sigc0_all(i,iparm)
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)
324 ithetyp(i)=ithetyp_all(i,iparm)
329 aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
331 aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
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)
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)
353 c Restore the sidechain rotamer parameters
356 nlob(i)=nlob_all(i,iparm)
358 bsc(j,i)=bsc_all(j,i,iparm)
360 censc(k,j,i)=censc_all(k,j,i,iparm)
364 gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
372 sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
376 c Restore the torsional parameters
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)
383 v1(k,i,j)=v1_all(k,i,j,iparm)
384 v2(i,i,j)=v2_all(k,i,j,iparm)
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)
393 c Restore the double torsional parameters
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)
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)
413 c Restore parameters of the cumulants
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)
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)
430 c Restore the parameters of electrostatic interactions
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)
439 c Restore sidechain parameters
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)
452 chip(i)=chip_all(i,iparm)
453 alp(i)=alp_all(i,iparm)
455 c Restore the SCp parameters
458 aad(i,j)=aad_all(i,j,iparm)
459 bad(i,j)=bad_all(i,j,iparm)
462 c Restore disulfide-bond parameters
471 c Restore SC-backbone correlation parameters
475 nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
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)