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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/topology/ifunc.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/gmxassert.h"
49 #include "gromacs/utility/real.h"
51 typedef union t_iparams
53 /* Some parameters have A and B values for free energy calculations.
54 * The B values are not used for regular simulations of course.
55 * Free Energy for nonbondeds can be computed by changing the atom type.
56 * The harmonic type is used for all harmonic potentials:
57 * bonds, angles and improper dihedrals
63 real rA, krA, rB, krB;
66 real klinA, aA, klinB, aB;
69 real lowA, up1A, up2A, kA, lowB, up1B, up2B, kB;
71 /* No free energy supported for cubic bonds, FENE, WPOL or cross terms */
82 real r1e, r2e, r3e, krt;
85 real thetaA, kthetaA, r13A, kUBA, thetaB, kthetaB, r13B, kUBB;
94 real alpha, drcut, khyp;
97 real al_x, al_y, al_z, rOH, rHH, rOD;
100 real a, alpha1, alpha2, rfac;
106 real c6A, c12A, c6B, c12B;
109 real fqq, qi, qj, c6, c12;
112 real qi, qj, c6, c12;
114 /* Proper dihedrals can not have different multiplicity when
115 * doing free energy calculations, because the potential would not
116 * be periodic anymore.
119 real phiA, cpA; int mult; real phiB, cpB;
124 /* Settle can not be used for Free energy calculations of water bond geometry.
125 * Use shake (or lincs) instead if you have to change the water bonds.
131 real b0A, cbA, betaA, b0B, cbB, betaB;
134 real pos0A[DIM], fcA[DIM], pos0B[DIM], fcB[DIM];
137 real pos0[DIM], r, k; int geom;
140 real rbcA[NR_RBDIHS], rbcB[NR_RBDIHS];
143 real cbtcA[NR_CBTDIHS], cbtcB[NR_CBTDIHS];
146 real a, b, c, d, e, f;
151 /* NOTE: npair is only set after reading the tpx file */
153 real low, up1, up2, kfac; int type, label, npair;
156 real phiA, dphiA, kfacA, phiB, dphiB, kfacB;
159 int ex, power, label; real c, obs, kfac;
162 int table; real kA; real kB;
168 real buf[MAXFORCEPARAM];
169 } generic; /* Conversion */
172 typedef int t_functype;
174 /* List of listed interactions, see description further down.
176 * TODO: Consider storing the function type as well.
177 * TODO: Consider providing per interaction access.
179 struct InteractionList
181 /* Returns the total number of elements in iatoms */
184 return iatoms.size();
187 /* List of interactions, see explanation further down */
188 std::vector<int> iatoms;
191 /* List of interaction lists, one list for each interaction type
193 * TODO: Consider only including entries in use instead of all F_NRE
195 typedef std::array<InteractionList, F_NRE> InteractionLists;
197 /* Deprecated list of listed interactions.
199 * The nonperturbed/perturbed interactions are now separated (sorted) in the
200 * ilist, such that the first 0..(nr_nonperturbed-1) ones are exactly that, and
201 * the remaining ones from nr_nonperturbed..(nr-1) are perturbed bonded
206 /* Returns the total number of elements in iatoms */
218 /* TODO: Replace t_ilist in gmx_localtop_t by InteractionList.
219 * The nr_nonperturbed functionality needs to be ported.
221 * Remove t_ilist and remove templating on list type
222 * in mshift.cpp, constr.cpp, vsite.cpp and domdec_topology.cpp.
226 * The structs InteractionList and t_ilist defines a list of atoms with their interactions.
227 * General field description:
229 * the size (nr elements) of the interactions array (iatoms[]).
231 * specifies which atoms are involved in an interaction of a certain
232 * type. The layout of this array is as follows:
234 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
235 * |type1|at1|at2|at3|type2|at1|at2|type1|at1|at2|at3|type3|at1|at2|
236 * +-----+---+---+---+-----+---+---+-----+---+---+---+-----+---+---+...
238 * So for interaction type type1 3 atoms are needed, and for type2 and
239 * type3 only 2. The type identifier is used to select the function to
240 * calculate the interaction and its actual parameters. This type
241 * identifier is an index in a params[] and functype[] array.
244 /*! \brief Type for returning a list of InteractionList references
246 * TODO: Remove when the function type is made part of InteractionList
248 struct InteractionListHandle
250 const int functionType; //!< The function type
251 const std::vector<int> &iatoms; //!< Reference to interaction list
254 /*! \brief Returns a list of all non-empty InteractionList entries with any of the interaction flags in \p flags set
256 * \param[in] ilists Set of interaction lists
257 * \param[in] flags Bit mask with one or more IF_... bits set
259 static inline const std::vector<InteractionListHandle>
260 extractILists(const InteractionLists &ilists,
263 std::vector<InteractionListHandle> handles;
264 for (size_t ftype = 0; ftype < ilists.size(); ftype++)
266 if ((interaction_function[ftype].flags & flags) && ilists[ftype].size() > 0)
268 handles.push_back({ static_cast<int>(ftype), ilists[ftype].iatoms });
274 struct gmx_cmapdata_t
276 std::vector<real> cmap; /* Has length 4*grid_spacing*grid_spacing, */
277 /* there are 4 entries for each cmap type (V,dVdx,dVdy,d2dVdxdy) */
282 int grid_spacing = 0; /* Grid spacing */
283 std::vector<gmx_cmapdata_t> cmapdata; /* Lists of grids with actual, pre-interpolated data */
287 /* Struct that holds all force field parameters for the simulated system */
288 struct gmx_ffparams_t
290 /* Returns the number of function types, which matches the number of elements in iparams */
293 GMX_ASSERT(iparams.size() == functype.size(), "Parameters and function types go together");
295 return functype.size();
298 /* TODO: Consider merging functype and iparams, either by storing
299 * the functype in t_iparams or by putting both in a single class.
301 int atnr = 0; /* The number of non-bonded atom types */
302 std::vector<t_functype> functype; /* The function type per type */
303 std::vector<t_iparams> iparams; /* Force field parameters per type */
304 double reppow = 0.0; /* The repulsion power for VdW: C12*r^-reppow */
305 real fudgeQQ = 0._real; /* The scaling factor for Coulomb 1-4: f*q1*q2 */
306 gmx_cmap_t cmap_grid; /* The dihedral correction maps */
310 ilsortUNKNOWN, ilsortNO_FE, ilsortFE_UNSORTED, ilsortFE_SORTED
313 typedef struct t_idef
317 t_functype *functype;
320 gmx_cmap_t *cmap_grid;
321 t_iparams *iparams_posres, *iparams_fbposres;
322 int iparams_posres_nalloc, iparams_fbposres_nalloc;
329 * The struct t_idef defines all the interactions for the complete
330 * simulation. The structure is setup in such a way that the multinode
331 * version of the program can use it as easy as the single node version.
332 * General field description:
334 * defines the number of elements in functype[] and param[].
336 * the node id (if parallel machines)
338 * the number of atomtypes
339 * t_functype *functype
340 * array of length ntypes, defines for every force type what type of
341 * function to use. Every "bond" with the same function but different
342 * force parameters is a different force type. The type identifier in the
343 * forceatoms[] array is an index in this array.
345 * array of length ntypes, defines the parameters for every interaction
346 * type. The type identifier in the actual interaction list
347 * (ilist[ftype].iatoms[]) is an index in this array.
348 * gmx_cmap_t cmap_grid
349 * the grid for the dihedral pair correction maps.
350 * t_iparams *iparams_posres, *iparams_fbposres
351 * defines the parameters for position restraints only.
352 * Position restraints are the only interactions that have different
353 * parameters (reference positions) for different molecules
354 * of the same type. ilist[F_POSRES].iatoms[] is an index in this array.
356 * The list of interactions for each type. Note that some,
357 * such as LJ and COUL will have 0 entries.
359 * The state of the sorting of il, values are provided above.
362 void pr_iparams(FILE *fp, t_functype ftype, const t_iparams *iparams);
363 void pr_ilist(FILE *fp, int indent, const char *title,
364 const t_functype *functype, const InteractionList &ilist,
365 gmx_bool bShowNumbers,
366 gmx_bool bShowParameters, const t_iparams *iparams);
367 void pr_ffparams(FILE *fp, int indent, const char *title,
368 const gmx_ffparams_t *ffparams, gmx_bool bShowNumbers);
369 void pr_idef(FILE *fp, int indent, const char *title, const t_idef *idef,
370 gmx_bool bShowNumbers, gmx_bool bShowParameters);
373 * Properly initialize idef struct.
375 * \param[in] idef Pointer to idef struct to initialize.
377 void init_idef(t_idef *idef);
380 * Properly clean up idef struct.
382 * \param[in] idef Pointer to idef struct to clean up.
384 void done_idef(t_idef *idef);