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Removed include of types/ifunc.h from typedefs.h
[gromacs.git] / src / gromacs / gmxpreprocess / convparm.cpp
blobdd8efa2ad38d77a0a45be76124c439705f11654e
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
10 *
11 * GROMACS is free software; you can redistribute it and/or
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36 */
37 /* This file is completely threadsafe - keep it that way! */
38 #include "gmxpre.h"
39
40 #include "convparm.h"
41
42 #include <string.h>
43
44 #include <cmath>
45
46 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
47 #include "gromacs/gmxpreprocess/topio.h"
48 #include "gromacs/gmxpreprocess/toputil.h"
49 #include "gromacs/legacyheaders/names.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/legacyheaders/types/ifunc.h"
52 #include "gromacs/math/units.h"
53 #include "gromacs/math/utilities.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/smalloc.h"
57
58 static int round_check(real r, int limit, int ftype, const char *name)
59 {
60 int i;
61
62 if (r >= 0)
63 {
64 i = (int)(r + 0.5);
65 }
66 else
67 {
68 i = (int)(r - 0.5);
69 }
70
71 if (r-i > 0.01 || r-i < -0.01)
72 {
73 gmx_fatal(FARGS, "A non-integer value (%f) was supplied for '%s' in %s",
74 r, name, interaction_function[ftype].longname);
75 }
76
77 if (i < limit)
78 {
79 gmx_fatal(FARGS, "Value of '%s' in %s is %d, which is smaller than the minimum of %d",
80 name, interaction_function[ftype].longname, i, limit);
81 }
82
83 return i;
84 }
85
86 static void set_ljparams(int comb, double reppow, double v, double w,
87 real *c6, real *c12)
88 {
89 if (comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS)
90 {
91 if (v >= 0)
92 {
93 *c6 = 4*w*std::pow(v, 6.0);
94 *c12 = 4*w*std::pow(v, reppow);
95 }
96 else
97 {
98 /* Interpret negative sigma as c6=0 and c12 with -sigma */
99 *c6 = 0;
100 *c12 = 4*w*std::pow(-v, reppow);
101 }
102 }
103 else
104 {
105 *c6 = v;
106 *c12 = w;
107 }
108 }
109
110 /* A return value of 0 means parameters were assigned successfully,
111 * returning -1 means this is an all-zero interaction that should not be added.
112 */
113 static int
114 assign_param(t_functype ftype, t_iparams *newparam,
115 real old[MAXFORCEPARAM], int comb, double reppow)
116 {
117 int i, j;
118 gmx_bool all_param_zero = TRUE;
119
120 /* Set to zero */
121 for (j = 0; (j < MAXFORCEPARAM); j++)
122 {
123 newparam->generic.buf[j] = 0.0;
124 /* If all parameters are zero we might not add some interaction types (selected below).
125 * We cannot apply this to ALL interactions, since many have valid reasons for having
126 * zero parameters (e.g. an index to a Cmap interaction, or LJ parameters), but
127 * we use it for angles and torsions that are typically generated automatically.
128 */
129 all_param_zero = (all_param_zero == TRUE) && fabs(old[j]) < GMX_REAL_MIN;
130 }
131
132 if (all_param_zero == TRUE)
133 {
134 if (IS_ANGLE(ftype) || IS_RESTRAINT_TYPE(ftype) || ftype == F_IDIHS ||
135 ftype == F_PDIHS || ftype == F_PIDIHS || ftype == F_RBDIHS || ftype == F_FOURDIHS)
136 {
137 return -1;
138 }
139 }
140
141 switch (ftype)
142 {
143 case F_G96ANGLES:
144 /* Post processing of input data: store cosine iso angle itself */
145 newparam->harmonic.rA = cos(old[0]*DEG2RAD);
146 newparam->harmonic.krA = old[1];
147 newparam->harmonic.rB = cos(old[2]*DEG2RAD);
148 newparam->harmonic.krB = old[3];
149 break;
150 case F_G96BONDS:
151 /* Post processing of input data: store square of length itself */
152 newparam->harmonic.rA = sqr(old[0]);
153 newparam->harmonic.krA = old[1];
154 newparam->harmonic.rB = sqr(old[2]);
155 newparam->harmonic.krB = old[3];
156 break;
157 case F_FENEBONDS:
158 newparam->fene.bm = old[0];
159 newparam->fene.kb = old[1];
160 break;
161 case F_RESTRBONDS:
162 newparam->restraint.lowA = old[0];
163 newparam->restraint.up1A = old[1];
164 newparam->restraint.up2A = old[2];
165 newparam->restraint.kA = old[3];
166 newparam->restraint.lowB = old[4];
167 newparam->restraint.up1B = old[5];
168 newparam->restraint.up2B = old[6];
169 newparam->restraint.kB = old[7];
170 break;
171 case F_TABBONDS:
172 case F_TABBONDSNC:
173 case F_TABANGLES:
174 case F_TABDIHS:
175 newparam->tab.table = round_check(old[0], 0, ftype, "table index");
176 newparam->tab.kA = old[1];
177 newparam->tab.kB = old[3];
178 break;
179 case F_CROSS_BOND_BONDS:
180 newparam->cross_bb.r1e = old[0];
181 newparam->cross_bb.r2e = old[1];
182 newparam->cross_bb.krr = old[2];
183 break;
184 case F_CROSS_BOND_ANGLES:
185 newparam->cross_ba.r1e = old[0];
186 newparam->cross_ba.r2e = old[1];
187 newparam->cross_ba.r3e = old[2];
188 newparam->cross_ba.krt = old[3];
189 break;
190 case F_UREY_BRADLEY:
191 newparam->u_b.thetaA = old[0];
192 newparam->u_b.kthetaA = old[1];
193 newparam->u_b.r13A = old[2];
194 newparam->u_b.kUBA = old[3];
195 newparam->u_b.thetaB = old[4];
196 newparam->u_b.kthetaB = old[5];
197 newparam->u_b.r13B = old[6];
198 newparam->u_b.kUBB = old[7];
199 break;
200 case F_QUARTIC_ANGLES:
201 newparam->qangle.theta = old[0];
202 for (i = 0; i < 5; i++)
203 {
204 newparam->qangle.c[i] = old[i+1];
205 }
206 break;
207 case F_LINEAR_ANGLES:
208 newparam->linangle.aA = old[0];
209 newparam->linangle.klinA = old[1];
210 newparam->linangle.aB = old[2];
211 newparam->linangle.klinB = old[3];
212 break;
213 case F_BONDS:
214 case F_ANGLES:
215 case F_HARMONIC:
216 case F_IDIHS:
217 newparam->harmonic.rA = old[0];
218 newparam->harmonic.krA = old[1];
219 newparam->harmonic.rB = old[2];
220 newparam->harmonic.krB = old[3];
221 break;
222 case F_RESTRANGLES:
223 newparam->harmonic.rA = old[0];
224 newparam->harmonic.krA = old[1];
225 break;
226 case F_MORSE:
227 newparam->morse.b0A = old[0];
228 newparam->morse.cbA = old[1];
229 newparam->morse.betaA = old[2];
230 newparam->morse.b0B = old[3];
231 newparam->morse.cbB = old[4];
232 newparam->morse.betaB = old[5];
233 break;
234 case F_CUBICBONDS:
235 newparam->cubic.b0 = old[0];
236 newparam->cubic.kb = old[1];
237 newparam->cubic.kcub = old[2];
238 break;
239 case F_CONNBONDS:
240 break;
241 case F_POLARIZATION:
242 newparam->polarize.alpha = old[0];
243 break;
244 case F_ANHARM_POL:
245 newparam->anharm_polarize.alpha = old[0];
246 newparam->anharm_polarize.drcut = old[1];
247 newparam->anharm_polarize.khyp = old[2];
248 break;
249 case F_WATER_POL:
250 newparam->wpol.al_x = old[0];
251 newparam->wpol.al_y = old[1];
252 newparam->wpol.al_z = old[2];
253 newparam->wpol.rOH = old[3];
254 newparam->wpol.rHH = old[4];
255 newparam->wpol.rOD = old[5];
256 break;
257 case F_THOLE_POL:
258 newparam->thole.a = old[0];
259 newparam->thole.alpha1 = old[1];
260 newparam->thole.alpha2 = old[2];
261 if ((old[1] > 0) && (old[2] > 0))
262 {
263 newparam->thole.rfac = old[0]*std::pow(old[1]*old[2], static_cast<real>(-1.0/6.0));
264 }
265 else
266 {
267 newparam->thole.rfac = 1;
268 }
269 break;
270 case F_BHAM:
271 newparam->bham.a = old[0];
272 newparam->bham.b = old[1];
273 newparam->bham.c = old[2];
274 break;
275 case F_LJ14:
276 set_ljparams(comb, reppow, old[0], old[1], &newparam->lj14.c6A, &newparam->lj14.c12A);
277 set_ljparams(comb, reppow, old[2], old[3], &newparam->lj14.c6B, &newparam->lj14.c12B);
278 break;
279 case F_LJC14_Q:
280 newparam->ljc14.fqq = old[0];
281 newparam->ljc14.qi = old[1];
282 newparam->ljc14.qj = old[2];
283 set_ljparams(comb, reppow, old[3], old[4], &newparam->ljc14.c6, &newparam->ljc14.c12);
284 break;
285 case F_LJC_PAIRS_NB:
286 newparam->ljcnb.qi = old[0];
287 newparam->ljcnb.qj = old[1];
288 set_ljparams(comb, reppow, old[2], old[3], &newparam->ljcnb.c6, &newparam->ljcnb.c12);
289 break;
290 case F_LJ:
291 set_ljparams(comb, reppow, old[0], old[1], &newparam->lj.c6, &newparam->lj.c12);
292 break;
293 case F_PDIHS:
294 case F_PIDIHS:
295 case F_ANGRES:
296 case F_ANGRESZ:
297 newparam->pdihs.phiA = old[0];
298 newparam->pdihs.cpA = old[1];
299
300 /* Change 20100720: Amber occasionally uses negative multiplicities (mathematically OK),
301 * so I have changed the lower limit to -99 /EL
302 */
303 newparam->pdihs.phiB = old[3];
304 newparam->pdihs.cpB = old[4];
305 /* If both force constants are zero there is no interaction. Return -1 to signal
306 * this entry should NOT be added.
307 */
308 if (fabs(newparam->pdihs.cpA) < GMX_REAL_MIN && fabs(newparam->pdihs.cpB) < GMX_REAL_MIN)
309 {
310 return -1;
311 }
312
313 newparam->pdihs.mult = round_check(old[2], -99, ftype, "multiplicity");
314
315 break;
316 case F_RESTRDIHS:
317 newparam->pdihs.phiA = old[0];
318 newparam->pdihs.cpA = old[1];
319 break;
320 case F_POSRES:
321 newparam->posres.fcA[XX] = old[0];
322 newparam->posres.fcA[YY] = old[1];
323 newparam->posres.fcA[ZZ] = old[2];
324 newparam->posres.fcB[XX] = old[3];
325 newparam->posres.fcB[YY] = old[4];
326 newparam->posres.fcB[ZZ] = old[5];
327 newparam->posres.pos0A[XX] = old[6];
328 newparam->posres.pos0A[YY] = old[7];
329 newparam->posres.pos0A[ZZ] = old[8];
330 newparam->posres.pos0B[XX] = old[9];
331 newparam->posres.pos0B[YY] = old[10];
332 newparam->posres.pos0B[ZZ] = old[11];
333 break;
334 case F_FBPOSRES:
335 newparam->fbposres.geom = round_check(old[0], 0, ftype, "geometry");
336 if (!(newparam->fbposres.geom > efbposresZERO && newparam->fbposres.geom < efbposresNR))
337 {
338 gmx_fatal(FARGS, "Invalid geometry for flat-bottomed position restraint.\n"
339 "Expected number between 1 and %d. Found %d\n", efbposresNR-1,
340 newparam->fbposres.geom);
341 }
342 newparam->fbposres.r = old[1];
343 newparam->fbposres.k = old[2];
344 newparam->fbposres.pos0[XX] = old[3];
345 newparam->fbposres.pos0[YY] = old[4];
346 newparam->fbposres.pos0[ZZ] = old[5];
347 break;
348 case F_DISRES:
349 newparam->disres.label = round_check(old[0], 0, ftype, "label");
350 newparam->disres.type = round_check(old[1], 1, ftype, "type'");
351 newparam->disres.low = old[2];
352 newparam->disres.up1 = old[3];
353 newparam->disres.up2 = old[4];
354 newparam->disres.kfac = old[5];
355 break;
356 case F_ORIRES:
357 newparam->orires.ex = round_check(old[0], 1, ftype, "experiment") - 1;
358 newparam->orires.label = round_check(old[1], 1, ftype, "label");
359 newparam->orires.power = round_check(old[2], 0, ftype, "power");
360 newparam->orires.c = old[3];
361 newparam->orires.obs = old[4];
362 newparam->orires.kfac = old[5];
363 break;
364 case F_DIHRES:
365 newparam->dihres.phiA = old[0];
366 newparam->dihres.dphiA = old[1];
367 newparam->dihres.kfacA = old[2];
368 newparam->dihres.phiB = old[3];
369 newparam->dihres.dphiB = old[4];
370 newparam->dihres.kfacB = old[5];
371 break;
372 case F_RBDIHS:
373 for (i = 0; (i < NR_RBDIHS); i++)
374 {
375 newparam->rbdihs.rbcA[i] = old[i];
376 newparam->rbdihs.rbcB[i] = old[NR_RBDIHS+i];
377 }
378 break;
379 case F_CBTDIHS:
380 for (i = 0; (i < NR_CBTDIHS); i++)
381 {
382 newparam->cbtdihs.cbtcA[i] = old[i];
383 }
384 break;
385 case F_FOURDIHS:
386 /* Read the dihedral parameters to temporary arrays,
387 * and convert them to the computationally faster
388 * Ryckaert-Bellemans form.
389 */
390 /* Use conversion formula for OPLS to Ryckaert-Bellemans: */
391 newparam->rbdihs.rbcA[0] = old[1]+0.5*(old[0]+old[2]);
392 newparam->rbdihs.rbcA[1] = 0.5*(3.0*old[2]-old[0]);
393 newparam->rbdihs.rbcA[2] = 4.0*old[3]-old[1];
394 newparam->rbdihs.rbcA[3] = -2.0*old[2];
395 newparam->rbdihs.rbcA[4] = -4.0*old[3];
396 newparam->rbdihs.rbcA[5] = 0.0;
397
398 newparam->rbdihs.rbcB[0] = old[NR_FOURDIHS+1]+0.5*(old[NR_FOURDIHS+0]+old[NR_FOURDIHS+2]);
399 newparam->rbdihs.rbcB[1] = 0.5*(3.0*old[NR_FOURDIHS+2]-old[NR_FOURDIHS+0]);
400 newparam->rbdihs.rbcB[2] = 4.0*old[NR_FOURDIHS+3]-old[NR_FOURDIHS+1];
401 newparam->rbdihs.rbcB[3] = -2.0*old[NR_FOURDIHS+2];
402 newparam->rbdihs.rbcB[4] = -4.0*old[NR_FOURDIHS+3];
403 newparam->rbdihs.rbcB[5] = 0.0;
404 break;
405 case F_CONSTR:
406 case F_CONSTRNC:
407 newparam->constr.dA = old[0];
408 newparam->constr.dB = old[1];
409 break;
410 case F_SETTLE:
411 newparam->settle.doh = old[0];
412 newparam->settle.dhh = old[1];
413 break;
414 case F_VSITE2:
415 case F_VSITE3:
416 case F_VSITE3FD:
417 case F_VSITE3OUT:
418 case F_VSITE4FD:
419 case F_VSITE4FDN:
420 newparam->vsite.a = old[0];
421 newparam->vsite.b = old[1];
422 newparam->vsite.c = old[2];
423 newparam->vsite.d = old[3];
424 newparam->vsite.e = old[4];
425 newparam->vsite.f = old[5];
426 break;
427 case F_VSITE3FAD:
428 newparam->vsite.a = old[1] * cos(DEG2RAD * old[0]);
429 newparam->vsite.b = old[1] * sin(DEG2RAD * old[0]);
430 newparam->vsite.c = old[2];
431 newparam->vsite.d = old[3];
432 newparam->vsite.e = old[4];
433 newparam->vsite.f = old[5];
434 break;
435 case F_VSITEN:
436 newparam->vsiten.n = round_check(old[0], 1, ftype, "number of atoms");
437 newparam->vsiten.a = old[1];
438 break;
439 case F_CMAP:
440 newparam->cmap.cmapA = static_cast<int>(old[0]);
441 newparam->cmap.cmapB = static_cast<int>(old[1]);
442 break;
443 case F_GB12:
444 case F_GB13:
445 case F_GB14:
446 newparam->gb.sar = old[0];
447 newparam->gb.st = old[1];
448 newparam->gb.pi = old[2];
449 newparam->gb.gbr = old[3];
450 newparam->gb.bmlt = old[4];
451 break;
452 default:
453 gmx_fatal(FARGS, "unknown function type %d in %s line %d",
454 ftype, __FILE__, __LINE__);
455 }
456 return 0;
457 }
458
459 static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
460 real forceparams[MAXFORCEPARAM], int comb, real reppow,
461 int start, gmx_bool bAppend)
462 {
463 t_iparams newparam;
464 int type;
465 int rc;
466
467 if ( (rc = assign_param(ftype, &newparam, forceparams, comb, reppow)) < 0)
468 {
469 /* -1 means this interaction is all-zero and should not be added */
470 return rc;
471 }
472
473 if (!bAppend)
474 {
475 for (type = start; (type < ffparams->ntypes); type++)
476 {
477 if (ffparams->functype[type] == ftype)
478 {
479 if (F_GB13 == ftype)
480 {
481 /* Occasionally, the way the 1-3 reference distance is
482 * computed can lead to non-binary-identical results, but I
483 * don't know why. */
484 if ((gmx_within_tol(newparam.gb.sar, ffparams->iparams[type].gb.sar, 1e-6)) &&
485 (gmx_within_tol(newparam.gb.st, ffparams->iparams[type].gb.st, 1e-6)) &&
486 (gmx_within_tol(newparam.gb.pi, ffparams->iparams[type].gb.pi, 1e-6)) &&
487 (gmx_within_tol(newparam.gb.gbr, ffparams->iparams[type].gb.gbr, 1e-6)) &&
488 (gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6)))
489 {
490 return type;
491 }
492 }
493 else
494 {
495 if (memcmp(&newparam, &ffparams->iparams[type], (size_t)sizeof(newparam)) == 0)
496 {
497 return type;
498 }
499 }
500 }
501 }
502 }
503 else
504 {
505 type = ffparams->ntypes;
506 }
507 if (debug)
508 {
509 fprintf(debug, "copying newparam to ffparams->iparams[%d] (ntypes=%d)\n",
510 type, ffparams->ntypes);
511 }
512 memcpy(&ffparams->iparams[type], &newparam, (size_t)sizeof(newparam));
513
514 ffparams->ntypes++;
515 ffparams->functype[type] = ftype;
516
517 return type;
518 }
519
520 static void append_interaction(t_ilist *ilist,
521 int type, int nral, atom_id a[MAXATOMLIST])
522 {
523 int i, where1;
524
525 where1 = ilist->nr;
526 ilist->nr += nral+1;
527
528 ilist->iatoms[where1++] = type;
529 for (i = 0; (i < nral); i++)
530 {
531 ilist->iatoms[where1++] = a[i];
532 }
533 }
534
535 static void enter_function(t_params *p, t_functype ftype, int comb, real reppow,
536 gmx_ffparams_t *ffparams, t_ilist *il,
537 int *maxtypes,
538 gmx_bool bNB, gmx_bool bAppend)
539 {
540 int k, type, nr, nral, delta, start;
541
542 start = ffparams->ntypes;
543 nr = p->nr;
544
545 for (k = 0; k < nr; k++)
546 {
547 if (*maxtypes <= ffparams->ntypes)
548 {
549 *maxtypes += 1000;
550 srenew(ffparams->functype, *maxtypes);
551 srenew(ffparams->iparams, *maxtypes);
552 if (debug)
553 {
554 fprintf(debug, "%s, line %d: srenewed idef->functype and idef->iparams to %d\n",
555 __FILE__, __LINE__, *maxtypes);
556 }
557 }
558 type = enter_params(ffparams, ftype, p->param[k].c, comb, reppow, start, bAppend);
559 /* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
560 if (!bNB && type >= 0)
561 {
562 nral = NRAL(ftype);
563 delta = nr*(nral+1);
564 srenew(il->iatoms, il->nr+delta);
565 append_interaction(il, type, nral, p->param[k].a);
566 }
567 }
568 }
569
570 void convert_params(int atnr, t_params nbtypes[],
571 t_molinfo *mi, t_molinfo *intermolecular_interactions,
572 int comb, double reppow, real fudgeQQ,
573 gmx_mtop_t *mtop)
574 {
575 int i, maxtypes, mt;
576 unsigned long flags;
577 gmx_ffparams_t *ffp;
578 gmx_moltype_t *molt;
579 t_params *plist;
580
581 maxtypes = 0;
582
583 ffp = &mtop->ffparams;
584 ffp->ntypes = 0;
585 ffp->atnr = atnr;
586 ffp->functype = NULL;
587 ffp->iparams = NULL;
588 ffp->reppow = reppow;
589
590 enter_function(&(nbtypes[F_LJ]), (t_functype)F_LJ, comb, reppow, ffp, NULL,
591 &maxtypes, TRUE, TRUE);
592 enter_function(&(nbtypes[F_BHAM]), (t_functype)F_BHAM, comb, reppow, ffp, NULL,
593 &maxtypes, TRUE, TRUE);
594
595 for (mt = 0; mt < mtop->nmoltype; mt++)
596 {
597 molt = &mtop->moltype[mt];
598 for (i = 0; (i < F_NRE); i++)
599 {
600 molt->ilist[i].nr = 0;
601 molt->ilist[i].iatoms = NULL;
602
603 plist = mi[mt].plist;
604
605 flags = interaction_function[i].flags;
606 if ((i != F_LJ) && (i != F_BHAM) && ((flags & IF_BOND) ||
607 (flags & IF_VSITE) ||
608 (flags & IF_CONSTRAINT)))
609 {
610 enter_function(&(plist[i]), (t_functype)i, comb, reppow,
611 ffp, &molt->ilist[i],
612 &maxtypes, FALSE, (i == F_POSRES || i == F_FBPOSRES));
613 }
614 }
615 }
616
617 mtop->bIntermolecularInteractions = FALSE;
618 if (intermolecular_interactions != NULL)
619 {
620 /* Process the intermolecular interaction list */
621 snew(mtop->intermolecular_ilist, F_NRE);
622
623 for (i = 0; (i < F_NRE); i++)
624 {
625 mtop->intermolecular_ilist[i].nr = 0;
626 mtop->intermolecular_ilist[i].iatoms = NULL;
627
628 plist = intermolecular_interactions->plist;
629
630 if (plist[i].nr > 0)
631 {
632 flags = interaction_function[i].flags;
633 /* For intermolecular interactions we (currently)
634 * only support potentials.
635 * Constraints and virtual sites would be possible,
636 * but require a lot of extra (bug-prone) code.
637 */
638 if (!(flags & IF_BOND))
639 {
640 gmx_fatal(FARGS, "The intermolecular_interaction section may only contain bonded potentials");
641 }
642 else if (NRAL(i) == 1) /* e.g. position restraints */
643 {
644 gmx_fatal(FARGS, "Single atom interactions don't make sense in the intermolecular_interaction section, you can put them in the moleculetype section");
645 }
646 else if (flags & IF_CHEMBOND)
647 {
648 gmx_fatal(FARGS, "The intermolecular_interaction can not contain chemically bonding interactions");
649 }
650 else
651 {
652 enter_function(&(plist[i]), (t_functype)i, comb, reppow,
653 ffp, &mtop->intermolecular_ilist[i],
654 &maxtypes, FALSE, FALSE);
655
656 mtop->bIntermolecularInteractions = TRUE;
657 }
658 }
659 }
660
661 if (!mtop->bIntermolecularInteractions)
662 {
663 sfree(mtop->intermolecular_ilist);
664 }
665 }
666
667 if (debug)
668 {
669 fprintf(debug, "%s, line %d: There are %d functypes in idef\n",
670 __FILE__, __LINE__, ffp->ntypes);
671 }
672
673 ffp->fudgeQQ = fudgeQQ;
674 }
The ultimate molecular dynamics simulation package