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36 * \brief API for handling index files and index groups.
38 * The API contains functions and data structures for handling index
39 * files more conveniently than as several separate variables.
40 * In addition to basic functions for initializing the data structures and
41 * making copies, functions are provided for performing (most) set operations
42 * on sorted index groups.
43 * There is also a function for partitioning a index group based on
44 * topology information such as residues or molecules.
45 * Finally, there is a set of functions for constructing mappings between
46 * an index group and its subgroups such.
47 * These can be used with dynamic index group in calculations if one
48 * needs to have a unique ID for each possible atom/residue/molecule in the
49 * selection, e.g., for analysis of dynamics or for look-up tables.
51 * Mostly, these functions are used internally by the selection engine, but
52 * it is necessary to use some of these functions in order to provide external
53 * index groups to a gmx::SelectionCollection.
54 * Some of the checking functions can be useful outside the selection engine to
55 * check the validity of input groups.
57 * \author Teemu Murtola <teemu.murtola@gmail.com>
59 * \ingroup module_selection
61 #ifndef GMX_SELECTION_INDEXUTIL_H
62 #define GMX_SELECTION_INDEXUTIL_H
68 #include "gromacs/legacyheaders/types/simple.h"
69 #include "gromacs/topology/block.h"
78 /** Stores a set of index groups. */
79 struct gmx_ana_indexgrps_t;
82 * Specifies the type of index partition or index mapping in several contexts.
84 * \see gmx_ana_index_make_block(), gmx_ana_indexmap_init()
88 INDEX_UNKNOWN, /**< Unknown index type.*/
89 INDEX_ATOM, /**< Each atom in a separate block.*/
90 INDEX_RES, /**< Each residue in a separate block.*/
91 INDEX_MOL, /**< Each molecule in a separate block.*/
92 INDEX_ALL /**< All atoms in a single block.*/
96 * Stores a single index group.
98 struct gmx_ana_index_t
100 /** Number of atoms. */
102 /** List of atoms. */
104 /** Number of items allocated for \p index. */
109 * Data structure for calculating index group mappings.
111 struct gmx_ana_indexmap_t
113 /** Type of the mapping. */
116 * Current reference IDs.
118 * This array provides a mapping from the current index group (last given
119 * to gmx_ana_indexmap_update()) to the blocks in \p b, i.e., the
120 * original index group used in gmx_ana_indexmap_init().
121 * The mapping is zero-based.
122 * If \p bMaskOnly is provided to gmx_ana_indexmap_update(), the indices
123 * for blocks not present in the current group are set to -1, otherwise
124 * they are removed completely and the \p nr field updated.
128 * Current mapped IDs.
130 * This array provides IDs for the current index group. Instead of a
131 * zero-based mapping that \p refid provides, the values from the \p orgid
132 * array are used, thus allowing the mapping to be customized.
133 * In other words, `mapid[i] = orgid[refid[i]]`.
134 * If \p bMaskOnly is provided to gmx_ana_indexmap_update(), this array
139 * Mapped block structure.
141 * A block structure that corresponds to the current index group.
142 * \c mapb.nra and \c mapb.a correspond to the last mapped index group.
147 * Customizable ID numbers for the original blocks.
149 * This array has \p b.nr elements, each defining an original ID number for
150 * a block in \p b (i.e., in the original group passed to
151 * gmx_ana_indexmap_init()).
152 * These are initialized in gmx_ana_indexmap_init() based on the type:
153 * - \ref INDEX_ATOM : the atom indices
154 * - \ref INDEX_RES : the residue indices
155 * - \ref INDEX_MOL : the molecule indices
157 * All the above numbers are zero-based.
158 * After gmx_ana_indexmap_init(), the caller is free to change these values
159 * if the above are not appropriate.
160 * The mapped values can be read through \p mapid.
165 * Block data that defines the mapping (internal use only).
167 * The data is initialized by gmx_ana_indexmap_init() and is not changed
169 * Hence, it cannot be directly applied to the index group passed to
170 * gmx_ana_indexmap_update() unless \p bMaskOnly was specified or the
171 * index group is identical to the one provided to gmx_ana_indexmap_init().
175 * true if the current reference IDs are for the whole group (internal use only).
177 * This is used internally to optimize the evaluation such that
178 * gmx_ana_indexmap_update() does not take any time if the group is
185 /*! \name Functions for handling gmx_ana_indexgrps_t
188 /** Reads index groups from a file or constructs them from topology. */
190 gmx_ana_indexgrps_init(gmx_ana_indexgrps_t **g, t_topology *top,
192 /** Frees memory allocated for index groups. */
194 gmx_ana_indexgrps_free(gmx_ana_indexgrps_t *g);
195 /** Returns true if the index group structure is emtpy. */
197 gmx_ana_indexgrps_is_empty(gmx_ana_indexgrps_t *g);
199 /** Returns a pointer to an index group. */
201 gmx_ana_indexgrps_get_grp(gmx_ana_indexgrps_t *g, int n);
202 /** Extracts a single index group. */
204 gmx_ana_indexgrps_extract(gmx_ana_index_t *dest, std::string *destName,
205 gmx_ana_indexgrps_t *src, int n);
206 /** Finds and extracts a single index group by name. */
208 gmx_ana_indexgrps_find(gmx_ana_index_t *dest, std::string *destName,
209 gmx_ana_indexgrps_t *src, const char *name);
211 /** Writes out a list of index groups. */
213 gmx_ana_indexgrps_print(gmx::TextWriter *writer, gmx_ana_indexgrps_t *g, int maxn);
216 /*! \name Functions for handling gmx_ana_index_t
219 /** Reserves memory to store an index group of size \p isize. */
221 gmx_ana_index_reserve(gmx_ana_index_t *g, int isize);
222 /** Frees any memory not necessary to hold the current contents. */
224 gmx_ana_index_squeeze(gmx_ana_index_t *g);
225 /** Initializes an empty index group. */
227 gmx_ana_index_clear(gmx_ana_index_t *g);
228 /** Constructs a \c gmx_ana_index_t from given values. */
230 gmx_ana_index_set(gmx_ana_index_t *g, int isize, atom_id *index, int nalloc);
231 /** Creates a simple index group from the first to the \p natoms'th atom. */
233 gmx_ana_index_init_simple(gmx_ana_index_t *g, int natoms);
234 /** Frees memory allocated for an index group. */
236 gmx_ana_index_deinit(gmx_ana_index_t *g);
237 /** Copies a \c gmx_ana_index_t. */
239 gmx_ana_index_copy(gmx_ana_index_t *dest, gmx_ana_index_t *src, bool bAlloc);
241 /** Writes out the contents of a index group. */
243 gmx_ana_index_dump(gmx::TextWriter *writer, gmx_ana_index_t *g, int maxn);
246 * Returns maximum atom index that appears in an index group.
248 * \param[in] g Index group to query.
249 * \returns Largest atom index that appears in \p g, or zero if \p g is empty.
252 gmx_ana_index_get_max_index(gmx_ana_index_t *g);
253 /** Checks whether an index group is sorted. */
255 gmx_ana_index_check_sorted(gmx_ana_index_t *g);
257 * Checks whether an index group has atoms from a defined range.
259 * \param[in] g Index group to check.
260 * \param[in] natoms Largest atom number allowed.
261 * \returns true if all atoms in the index group are in the
262 * range 0 to \p natoms (i.e., no atoms over \p natoms are referenced).
265 gmx_ana_index_check_range(gmx_ana_index_t *g, int natoms);
268 /*! \name Functions for set operations on gmx_ana_index_t
271 /** Sorts the indices within an index group. */
273 gmx_ana_index_sort(gmx_ana_index_t *g);
274 /** Checks whether two index groups are equal. */
276 gmx_ana_index_equals(gmx_ana_index_t *a, gmx_ana_index_t *b);
277 /** Checks whether a sorted index group contains another sorted index group. */
279 gmx_ana_index_contains(gmx_ana_index_t *a, gmx_ana_index_t *b);
281 /** Calculates the intersection between two sorted index groups. */
283 gmx_ana_index_intersection(gmx_ana_index_t *dest,
284 gmx_ana_index_t *a, gmx_ana_index_t *b);
285 /** Calculates the set difference between two sorted index groups. */
287 gmx_ana_index_difference(gmx_ana_index_t *dest,
288 gmx_ana_index_t *a, gmx_ana_index_t *b);
289 /** Calculates the size of the difference between two sorted index groups. */
291 gmx_ana_index_difference_size(gmx_ana_index_t *a, gmx_ana_index_t *b);
292 /** Calculates the union of two sorted index groups. */
294 gmx_ana_index_union(gmx_ana_index_t *dest,
295 gmx_ana_index_t *a, gmx_ana_index_t *b);
296 /** Merges two distinct sorted index groups. */
298 gmx_ana_index_merge(gmx_ana_index_t *dest,
299 gmx_ana_index_t *a, gmx_ana_index_t *b);
300 /** Calculates the intersection and the difference in one call. */
302 gmx_ana_index_partition(gmx_ana_index_t *dest1, gmx_ana_index_t *dest2,
303 gmx_ana_index_t *src, gmx_ana_index_t *g);
306 /*! \name Functions for handling gmx_ana_indexmap_t and related things
309 /** Partition a group based on topology information. */
311 gmx_ana_index_make_block(t_blocka *t, t_topology *top, gmx_ana_index_t *g,
312 e_index_t type, bool bComplete);
313 /** Checks whether a group consists of full blocks. */
315 gmx_ana_index_has_full_blocks(gmx_ana_index_t *g, t_block *b);
316 /** Checks whether a group consists of full blocks. */
318 gmx_ana_index_has_full_ablocks(gmx_ana_index_t *g, t_blocka *b);
319 /** Checks whether a group consists of full residues/molecules. */
321 gmx_ana_index_has_complete_elems(gmx_ana_index_t *g, e_index_t type, t_topology *top);
323 /** Initializes an empty index group mapping. */
325 gmx_ana_indexmap_clear(gmx_ana_indexmap_t *m);
326 /** Reserves memory for an index group mapping. */
328 gmx_ana_indexmap_reserve(gmx_ana_indexmap_t *m, int nr, int isize);
329 /** Initializes an index group mapping. */
331 gmx_ana_indexmap_init(gmx_ana_indexmap_t *m, gmx_ana_index_t *g,
332 t_topology *top, e_index_t type);
334 * Initializes `orgid` entries based on topology grouping.
336 * \param[in,out] m Mapping structure to use/initialize.
337 * \param[in] top Topology structure
338 * (can be NULL if not required for \p type).
339 * \param[in] type Type of groups to use.
340 * \returns The number of groups of type \p type that were present in \p m.
341 * \throws InconsistentInputError if the blocks in \p m do not have a unique
342 * group (e.g., contain atoms from multiple residues with `type == INDEX_RES`).
344 * By default, the gmx_ana_indexmap_t::orgid fields are initialized to
345 * atom/residue/molecule indices from the topology (see documentation for the
346 * struct for more details).
347 * This function can be used to set the field to a zero-based group index
348 * instead. The first block will always get `orgid[0] = 0`, and all following
349 * blocks that belong to the same residue/molecule (\p type) will get the same
350 * index. Each time a block does not belong to the same group, it will get the
351 * next available number.
352 * If `type == INDEX_ATOM`, the `orgid` field is initialized as 0, 1, ...,
353 * independent of whether the blocks are single atoms or not.
355 * Strong exception safety guarantee.
358 gmx_ana_indexmap_init_orgid_group(gmx_ana_indexmap_t *m, t_topology *top,
360 /** Sets an index group mapping to be static. */
362 gmx_ana_indexmap_set_static(gmx_ana_indexmap_t *m, t_blocka *b);
363 /** Frees memory allocated for index group mapping. */
365 gmx_ana_indexmap_deinit(gmx_ana_indexmap_t *m);
366 /** Makes a deep copy of an index group mapping. */
368 gmx_ana_indexmap_copy(gmx_ana_indexmap_t *dest, gmx_ana_indexmap_t *src, bool bFirst);
369 /** Updates an index group mapping. */
371 gmx_ana_indexmap_update(gmx_ana_indexmap_t *m, gmx_ana_index_t *g, bool bMaskOnly);