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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
64 #include "../legacyheaders/typedefs.h"
66 /** Stores a set of index groups. */
67 typedef struct gmx_ana_indexgrps_t gmx_ana_indexgrps_t;
70 * Specifies the type of index partition or index mapping in several contexts.
72 * \see gmx_ana_index_make_block(), gmx_ana_indexmap_init()
76 INDEX_UNKNOWN, /**< Unknown index type.*/
77 INDEX_ATOM, /**< Each atom in a separate block.*/
78 INDEX_RES, /**< Each residue in a separate block.*/
79 INDEX_MOL, /**< Each molecule in a separate block.*/
80 INDEX_ALL /**< All atoms in a single block.*/
84 * Stores a single index group.
86 typedef struct gmx_ana_index_t
88 /** Number of atoms. */
94 /** Number of items allocated for \p index. */
99 * Data structure for calculating index group mappings.
101 typedef struct gmx_ana_indexmap_t
103 /** Type of the mapping. */
106 * Current number of mapped values.
108 * This is the current number of values in the \p refid and \p mapid
110 * If \p bMaskOnly is provided to gmx_ana_indexmap_update(), this
111 * is always equal to \p b.nr, i.e., the number of blocks in the
112 * original index group.
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 an arbitrary mapping from the current index group
131 * to the original index group. Instead of a zero-based mapping, the
132 * values from the \p orgid array are used. That is,
133 * \c 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.
146 * Arbitrary ID numbers for the blocks.
148 * This array has \p b.nr elements, each defining an ID number for a
150 * These are initialized in gmx_ana_indexmap_init() based on the type:
151 * - \ref INDEX_ATOM : the atom indices
152 * - \ref INDEX_RES : the residue numbers
153 * - \ref INDEX_MOL : the molecule numbers
155 * All the above numbers are zero-based.
156 * After gmx_ana_indexmap_init(), the user is free to change these values
157 * if the above are not appropriate.
158 * The mapped values can be read through \p mapid.
163 * Block data that defines the mapping (internal use only).
165 * The data is initialized by gmx_ana_indexmap_init() and is not changed
167 * Hence, it cannot be directly applied to the index group passed to
168 * gmx_ana_indexmap_update() unless \p bMaskOnly was specified or the
169 * index group is identical to the one provided to gmx_ana_indexmap_init().
173 * true if the current reference IDs are for the whole group (internal use only).
175 * This is used internally to optimize the evaluation such that
176 * gmx_ana_indexmap_update() does not take any time if the group is
181 * true if the current mapping is for the whole group (internal use only).
183 * This is used internally to optimize the evaluation such that
184 * gmx_ana_indexmap_update() does not take any time if the group is
188 } gmx_ana_indexmap_t;
191 /*! \name Functions for handling gmx_ana_indexgrps_t
194 /** Allocate memory for index groups. */
196 gmx_ana_indexgrps_alloc(gmx_ana_indexgrps_t **g, int ngrps);
197 /** Reads index groups from a file or constructs them from topology. */
199 gmx_ana_indexgrps_init(gmx_ana_indexgrps_t **g, t_topology *top,
201 /** Frees memory allocated for index groups. */
203 gmx_ana_indexgrps_free(gmx_ana_indexgrps_t *g);
204 /** Create a deep copy of \c gmx_ana_indexgrps_t. */
206 gmx_ana_indexgrps_clone(gmx_ana_indexgrps_t **dest, gmx_ana_indexgrps_t *src);
207 /** Returns true if the index group structure is emtpy. */
209 gmx_ana_indexgrps_is_empty(gmx_ana_indexgrps_t *g);
211 /** Returns a pointer to an index group. */
213 gmx_ana_indexgrps_get_grp(gmx_ana_indexgrps_t *g, int n);
214 /** Extracts a single index group. */
216 gmx_ana_indexgrps_extract(gmx_ana_index_t *dest, gmx_ana_indexgrps_t *src, int n);
217 /** Finds and extracts a single index group by name. */
219 gmx_ana_indexgrps_find(gmx_ana_index_t *dest, gmx_ana_indexgrps_t *src, char *name);
221 /** Writes out a list of index groups. */
223 gmx_ana_indexgrps_print(FILE *fp, gmx_ana_indexgrps_t *g, int maxn);
226 /*! \name Functions for handling gmx_ana_index_t
229 /** Reserves memory to store an index group of size \p isize. */
231 gmx_ana_index_reserve(gmx_ana_index_t *g, int isize);
232 /** Frees any memory not necessary to hold the current contents. */
234 gmx_ana_index_squeeze(gmx_ana_index_t *g);
235 /** Initializes an empty index group. */
237 gmx_ana_index_clear(gmx_ana_index_t *g);
238 /** Constructs a \c gmx_ana_index_t from given values. */
240 gmx_ana_index_set(gmx_ana_index_t *g, int isize, atom_id *index, char *name,
242 /** Creates a simple index group from the first to the \p natoms'th atom. */
244 gmx_ana_index_init_simple(gmx_ana_index_t *g, int natoms, char *name);
245 /** Frees memory allocated for an index group. */
247 gmx_ana_index_deinit(gmx_ana_index_t *g);
248 /** Copies a \c gmx_ana_index_t. */
250 gmx_ana_index_copy(gmx_ana_index_t *dest, gmx_ana_index_t *src, bool bAlloc);
252 /** Writes out the contents of a index group. */
254 gmx_ana_index_dump(FILE *fp, gmx_ana_index_t *g, int i, int maxn);
256 /** Checks whether all indices are between 0 and \p natoms. */
258 gmx_ana_index_check(gmx_ana_index_t *g, int natoms);
259 /** Checks whether an index group is sorted. */
261 gmx_ana_index_check_sorted(gmx_ana_index_t *g);
264 /*! \name Functions for set operations on gmx_ana_index_t
267 /** Sorts the indices within an index group. */
269 gmx_ana_index_sort(gmx_ana_index_t *g);
270 /** Checks whether two index groups are equal. */
272 gmx_ana_index_equals(gmx_ana_index_t *a, gmx_ana_index_t *b);
273 /** Checks whether a sorted index group contains another sorted index group. */
275 gmx_ana_index_contains(gmx_ana_index_t *a, gmx_ana_index_t *b);
277 /** Calculates the intersection between two sorted index groups. */
279 gmx_ana_index_intersection(gmx_ana_index_t *dest,
280 gmx_ana_index_t *a, gmx_ana_index_t *b);
281 /** Calculates the set difference between two sorted index groups. */
283 gmx_ana_index_difference(gmx_ana_index_t *dest,
284 gmx_ana_index_t *a, gmx_ana_index_t *b);
285 /** Calculates the size of the difference between two sorted index groups. */
287 gmx_ana_index_difference_size(gmx_ana_index_t *a, gmx_ana_index_t *b);
288 /** Calculates the union of two sorted index groups. */
290 gmx_ana_index_union(gmx_ana_index_t *dest,
291 gmx_ana_index_t *a, gmx_ana_index_t *b);
292 /** Merges two distinct sorted index groups. */
294 gmx_ana_index_merge(gmx_ana_index_t *dest,
295 gmx_ana_index_t *a, gmx_ana_index_t *b);
296 /** Calculates the intersection and the difference in one call. */
298 gmx_ana_index_partition(gmx_ana_index_t *dest1, gmx_ana_index_t *dest2,
299 gmx_ana_index_t *src, gmx_ana_index_t *g);
302 /*! \name Functions for handling gmx_ana_indexmap_t and related things
305 /** Partition a group based on topology information. */
307 gmx_ana_index_make_block(t_blocka *t, t_topology *top, gmx_ana_index_t *g,
308 e_index_t type, bool bComplete);
309 /** Checks whether a group consists of full blocks. */
311 gmx_ana_index_has_full_blocks(gmx_ana_index_t *g, t_block *b);
312 /** Checks whether a group consists of full blocks. */
314 gmx_ana_index_has_full_ablocks(gmx_ana_index_t *g, t_blocka *b);
315 /** Checks whether a group consists of full residues/molecules. */
317 gmx_ana_index_has_complete_elems(gmx_ana_index_t *g, e_index_t type, t_topology *top);
319 /** Initializes an empty index group mapping. */
321 gmx_ana_indexmap_clear(gmx_ana_indexmap_t *m);
322 /** Reserves memory for an index group mapping. */
324 gmx_ana_indexmap_reserve(gmx_ana_indexmap_t *m, int nr, int isize);
325 /** Initializes an index group mapping. */
327 gmx_ana_indexmap_init(gmx_ana_indexmap_t *m, gmx_ana_index_t *g,
328 t_topology *top, e_index_t type);
329 /** Sets an index group mapping to be static. */
331 gmx_ana_indexmap_set_static(gmx_ana_indexmap_t *m, t_blocka *b);
332 /** Frees memory allocated for index group mapping. */
334 gmx_ana_indexmap_deinit(gmx_ana_indexmap_t *m);
335 /** Makes a deep copy of an index group mapping. */
337 gmx_ana_indexmap_copy(gmx_ana_indexmap_t *dest, gmx_ana_indexmap_t *src, bool bFirst);
338 /** Updates an index group mapping. */
340 gmx_ana_indexmap_update(gmx_ana_indexmap_t *m, gmx_ana_index_t *g, bool bMaskOnly);