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37 #ifndef GMX_TOPOLOGY_IDEF_H
38 #define GMX_TOPOLOGY_IDEF_H
45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/real.h"
49 /* check kernel/toppush.c when you change these numbers */
51 #define MAXFORCEPARAM 12
58 /* this MUST correspond to the
59 t_interaction_function[F_NRE] in gmxlib/ifunc.c */
93 F_NPSOLVATION_NOLONGERUSED,
100 F_LJ_LR_NOLONGERUSED,
101 F_BHAM_LR_NOLONGERUSED,
104 F_COUL_LR_NOLONGERUSED,
141 F_VTEMP_NOLONGERUSED,
151 F_DVDL_TEMPERATURE, /* not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE) */
152 F_NRE /* This number is for the total number of energies */
155 #define IS_RESTRAINT_TYPE(ifunc) ((((ifunc) == F_POSRES) || ((ifunc) == F_FBPOSRES) || ((ifunc) == F_DISRES) || ((ifunc) == F_RESTRBONDS) || ((ifunc) == F_DISRESVIOL) || ((ifunc) == F_ORIRES) || ((ifunc) == F_ORIRESDEV) || ((ifunc) == F_ANGRES) || ((ifunc) == F_ANGRESZ) || ((ifunc) == F_DIHRES)))
157 typedef union t_iparams
159 /* Some parameters have A and B values for free energy calculations.
160 * The B values are not used for regular simulations of course.
161 * Free Energy for nonbondeds can be computed by changing the atom type.
162 * The harmonic type is used for all harmonic potentials:
163 * bonds, angles and improper dihedrals
169 real rA, krA, rB, krB;
172 real klinA, aA, klinB, aB;
175 real lowA, up1A, up2A, kA, lowB, up1B, up2B, kB;
177 /* No free energy supported for cubic bonds, FENE, WPOL or cross terms */
188 real r1e, r2e, r3e, krt;
191 real thetaA, kthetaA, r13A, kUBA, thetaB, kthetaB, r13B, kUBB;
200 real alpha, drcut, khyp;
203 real al_x, al_y, al_z, rOH, rHH, rOD;
206 real a, alpha1, alpha2, rfac;
212 real c6A, c12A, c6B, c12B;
215 real fqq, qi, qj, c6, c12;
218 real qi, qj, c6, c12;
220 /* Proper dihedrals can not have different multiplicity when
221 * doing free energy calculations, because the potential would not
222 * be periodic anymore.
225 real phiA, cpA; int mult; real phiB, cpB;
230 /* Settle can not be used for Free energy calculations of water bond geometry.
231 * Use shake (or lincs) instead if you have to change the water bonds.
237 real b0A, cbA, betaA, b0B, cbB, betaB;
240 real pos0A[DIM], fcA[DIM], pos0B[DIM], fcB[DIM];
243 real pos0[DIM], r, k; int geom;
246 real rbcA[NR_RBDIHS], rbcB[NR_RBDIHS];
249 real cbtcA[NR_CBTDIHS], cbtcB[NR_CBTDIHS];
252 real a, b, c, d, e, f;
257 /* NOTE: npair is only set after reading the tpx file */
259 real low, up1, up2, kfac; int type, label, npair;
262 real phiA, dphiA, kfacA, phiB, dphiB, kfacB;
265 int ex, power, label; real c, obs, kfac;
268 int table; real kA; real kB;
274 real buf[MAXFORCEPARAM];
275 } generic; /* Conversion */
278 typedef int t_functype;
280 /* List of listed interactions, see description further down.
282 * TODO: Consider storing the function type as well.
283 * TODO: Consider providing per interaction access.
285 struct InteractionList
287 /* Returns the total number of elements in iatoms */
290 return iatoms.size();
293 /* List of interactions, see explanation further down */
294 std::vector<int> iatoms;
297 /* List of interaction lists, one list for each interaction type
299 * TODO: Consider only including entries in use instead of all F_NRE
301 typedef std::array<InteractionList, F_NRE> InteractionLists;
303 /* Deprecated list of listed interactions.
305 * The nonperturbed/perturbed interactions are now separated (sorted) in the
306 * ilist, such that the first 0..(nr_nonperturbed-1) ones are exactly that, and
307 * the remaining ones from nr_nonperturbed..(nr-1) are perturbed bonded
312 /* Returns the total number of elements in iatoms */
324 /* TODO: Replace t_ilist in gmx_localtop_t by InteractionList.
325 * The nr_nonperturbed functionality needs to be ported.
327 * Remove t_ilist and remove templating on list type
328 * in mshift.cpp, constr.cpp, vsite.cpp and domdec_topology.cpp.
332 * The structs InteractionList and t_ilist defines a list of atoms with their interactions.
333 * General field description:
335 * the size (nr elements) of the interactions array (iatoms[]).
337 * specifies which atoms are involved in an interaction of a certain
338 * type. The layout of this array is as follows:
340 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
341 * |type1|at1|at2|at3|type2|at1|at2|type1|at1|at2|at3|type3|at1|at2|
342 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
344 * So for interaction type type1 3 atoms are needed, and for type2 and
345 * type3 only 2. The type identifier is used to select the function to
346 * calculate the interaction and its actual parameters. This type
347 * identifier is an index in a params[] and functype[] array.
352 real *cmap; /* Has length 4*grid_spacing*grid_spacing, */
353 /* there are 4 entries for each cmap type (V,dVdx,dVdy,d2dVdxdy) */
356 typedef struct gmx_cmap_t
358 int ngrid; /* Number of allocated cmap (cmapdata_t ) grids */
359 int grid_spacing; /* Grid spacing */
360 gmx_cmapdata_t *cmapdata; /* Pointer to grid with actual, pre-interpolated data */
364 typedef struct gmx_ffparams_t
368 t_functype *functype;
370 double reppow; /* The repulsion power for VdW: C12*r^-reppow */
371 real fudgeQQ; /* The scaling factor for Coulomb 1-4: f*q1*q2 */
372 gmx_cmap_t cmap_grid; /* The dihedral correction maps */
376 ilsortUNKNOWN, ilsortNO_FE, ilsortFE_UNSORTED, ilsortFE_SORTED
379 typedef struct t_idef
383 t_functype *functype;
386 gmx_cmap_t cmap_grid;
387 t_iparams *iparams_posres, *iparams_fbposres;
388 int iparams_posres_nalloc, iparams_fbposres_nalloc;
395 * The struct t_idef defines all the interactions for the complete
396 * simulation. The structure is setup in such a way that the multinode
397 * version of the program can use it as easy as the single node version.
398 * General field description:
400 * defines the number of elements in functype[] and param[].
402 * the node id (if parallel machines)
404 * the number of atomtypes
405 * t_functype *functype
406 * array of length ntypes, defines for every force type what type of
407 * function to use. Every "bond" with the same function but different
408 * force parameters is a different force type. The type identifier in the
409 * forceatoms[] array is an index in this array.
411 * array of length ntypes, defines the parameters for every interaction
412 * type. The type identifier in the actual interaction list
413 * (ilist[ftype].iatoms[]) is an index in this array.
414 * gmx_cmap_t cmap_grid
415 * the grid for the dihedral pair correction maps.
416 * t_iparams *iparams_posres, *iparams_fbposres
417 * defines the parameters for position restraints only.
418 * Position restraints are the only interactions that have different
419 * parameters (reference positions) for different molecules
420 * of the same type. ilist[F_POSRES].iatoms[] is an index in this array.
422 * The list of interactions for each type. Note that some,
423 * such as LJ and COUL will have 0 entries.
425 * The state of the sorting of il, values are provided above.
428 void pr_iparams(FILE *fp, t_functype ftype, const t_iparams *iparams);
429 void pr_ilist(FILE *fp, int indent, const char *title,
430 const t_functype *functype, const InteractionList *ilist,
431 gmx_bool bShowNumbers,
432 gmx_bool bShowParameters, const t_iparams *iparams);
433 void pr_ffparams(FILE *fp, int indent, const char *title,
434 const gmx_ffparams_t *ffparams, gmx_bool bShowNumbers);
435 void pr_idef(FILE *fp, int indent, const char *title, const t_idef *idef,
436 gmx_bool bShowNumbers, gmx_bool bShowParameters);