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42 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/utility/cstringutil.h"
45 #include "gromacs/utility/fatalerror.h"
48 /* Must correspond to the directive enum in grompp-impl.h */
49 static const char *directive_names[d_maxdir+1] = {
58 "implicit_genborn_params",
59 "implicit_surface_params",
61 /* All the directives above can not appear after moleculetype */
81 "position_restraints",
84 "distance_restraints",
85 "orientation_restraints",
86 "dihedral_restraints",
91 int ifunc_index(directive d, int type)
120 gmx_fatal(FARGS, "Invalid bond type %d", type);
133 return F_CROSS_BOND_BONDS;
135 return F_CROSS_BOND_ANGLES;
137 return F_UREY_BRADLEY;
139 return F_QUARTIC_ANGLES;
143 return F_LINEAR_ANGLES;
145 return F_RESTRANGLES;
147 gmx_fatal(FARGS, "Invalid angle type %d", type);
153 if (type == 1 || (d == d_pairtypes && type == 2))
163 gmx_fatal(FARGS, "Invalid pairs type %d", type);
167 return F_LJC_PAIRS_NB;
169 case d_dihedraltypes:
185 return F_PDIHS; /* proper dihedrals where we allow multiple terms over single bond */
191 gmx_fatal(FARGS, "Invalid dihedral type %d", type);
198 case d_nonbond_params:
221 gmx_fatal(FARGS, "Invalid vsites3 type %d", type);
232 gmx_fatal(FARGS, "Invalid vsites4 type %d", type);
238 case d_constrainttypes:
246 gmx_fatal(FARGS, "Invalid constraints type %d", type);
251 case d_position_restraints:
260 gmx_fatal(FARGS, "Invalid position restraint type %d", type);
267 return F_POLARIZATION;
271 gmx_fatal(FARGS, "Invalid polarization type %d", type);
274 case d_thole_polarization:
276 case d_water_polarization:
278 case d_angle_restraints:
280 case d_angle_restraints_z:
282 case d_distance_restraints:
284 case d_orientation_restraints:
286 case d_dihedral_restraints:
289 gmx_fatal(FARGS, "invalid directive %s in ifunc_index (%s:%s)",
290 dir2str(d), __FILE__, __LINE__);
295 const char *dir2str (directive d)
299 return directive_names[d];
303 return directive_names[d_maxdir];
307 directive str2dir (char *dstr)
310 char buf[STRLEN], *ptr;
312 /* Hack to be able to read old topologies */
313 if (gmx_strncasecmp_min(dstr, "dummies", 7) == 0)
315 sprintf(buf, "virtual_sites%s", dstr+7);
323 for (d = 0; (d < d_maxdir); d++)
325 if (gmx_strcasecmp_min(ptr, dir2str((directive)d)) == 0)
334 static directive **necessary = NULL;
336 static void set_nec(directive **n, ...)
337 /* Must always have at least one extra argument */
346 d = (directive)va_arg(ap, int);
354 void DS_Init(DirStack **DS)
356 if (necessary == NULL)
360 snew(necessary, d_maxdir);
361 set_nec(&(necessary[d_defaults]), d_none);
362 set_nec(&(necessary[d_atomtypes]), d_defaults, d_none);
363 set_nec(&(necessary[d_bondtypes]), d_atomtypes, d_none);
364 set_nec(&(necessary[d_constrainttypes]), d_atomtypes, d_none);
365 set_nec(&(necessary[d_pairtypes]), d_atomtypes, d_none);
366 set_nec(&(necessary[d_angletypes]), d_atomtypes, d_none);
367 set_nec(&(necessary[d_dihedraltypes]), d_atomtypes, d_none);
368 set_nec(&(necessary[d_nonbond_params]), d_atomtypes, d_none);
369 set_nec(&(necessary[d_implicit_genborn_params]), d_atomtypes, d_none);
370 set_nec(&(necessary[d_implicit_surface_params]), d_atomtypes, d_none);
371 set_nec(&(necessary[d_cmaptypes]), d_atomtypes, d_none);
372 set_nec(&(necessary[d_moleculetype]), d_atomtypes, d_none);
373 set_nec(&(necessary[d_atoms]), d_moleculetype, d_none);
374 set_nec(&(necessary[d_vsites2]), d_atoms, d_none);
375 set_nec(&(necessary[d_vsites3]), d_atoms, d_none);
376 set_nec(&(necessary[d_vsites4]), d_atoms, d_none);
377 set_nec(&(necessary[d_vsitesn]), d_atoms, d_none);
378 set_nec(&(necessary[d_bonds]), d_atoms, d_none);
379 set_nec(&(necessary[d_exclusions]), d_bonds, d_constraints, d_settles, d_none);
380 set_nec(&(necessary[d_pairs]), d_atoms, d_none);
381 set_nec(&(necessary[d_pairs_nb]), d_atoms, d_none);
382 set_nec(&(necessary[d_angles]), d_atoms, d_none);
383 set_nec(&(necessary[d_polarization]), d_atoms, d_none);
384 set_nec(&(necessary[d_water_polarization]), d_atoms, d_none);
385 set_nec(&(necessary[d_thole_polarization]), d_atoms, d_none);
386 set_nec(&(necessary[d_dihedrals]), d_atoms, d_none);
387 set_nec(&(necessary[d_constraints]), d_atoms, d_none);
388 set_nec(&(necessary[d_settles]), d_atoms, d_none);
389 set_nec(&(necessary[d_system]), d_moleculetype, d_none);
390 set_nec(&(necessary[d_molecules]), d_system, d_none);
391 set_nec(&(necessary[d_position_restraints]), d_atoms, d_none);
392 set_nec(&(necessary[d_angle_restraints]), d_atoms, d_none);
393 set_nec(&(necessary[d_angle_restraints_z]), d_atoms, d_none);
394 set_nec(&(necessary[d_distance_restraints]), d_atoms, d_none);
395 set_nec(&(necessary[d_orientation_restraints]), d_atoms, d_none);
396 set_nec(&(necessary[d_dihedral_restraints]), d_atoms, d_none);
397 set_nec(&(necessary[d_cmap]), d_atoms, d_none);
399 for (i = 0; (i < d_maxdir); i++)
403 fprintf(debug, "%20s: ", dir2str((directive)i));
411 d = necessary[i][j++];
414 fprintf(debug, "%20s ", dir2str(d));
421 fprintf(debug, "\n");
429 void DS_Done (DirStack **DS)
441 void DS_Push (DirStack **DS, directive d)
451 int DS_Search(DirStack *DS, directive d)
456 while ((D != NULL) && (D->d != d))
464 int DS_Check_Order(DirStack *DS, directive d)
469 /* Check if parameter definitions appear after a moleculetype directive */
470 if (d < d_moleculetype && DS_Search(DS, d_moleculetype))
475 /* Check if all the necessary directives have appeared before directive d */
476 if (necessary[d][0] == d_none)
484 d0 = necessary[d][i++];
485 if (DS_Search(DS, d0))
490 while (d0 != d_none);