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37 * Implements functions in position.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "gromacs/legacyheaders/smalloc.h"
45 #include "gromacs/legacyheaders/typedefs.h"
46 #include "gromacs/legacyheaders/vec.h"
48 #include "gromacs/selection/indexutil.h"
49 #include "gromacs/selection/position.h"
50 #include "gromacs/utility/gmxassert.h"
53 * \param[out] pos Output structure.
55 * Any contents of \p pos are discarded without freeing.
58 gmx_ana_pos_clear(gmx_ana_pos_t *pos)
64 gmx_ana_indexmap_clear(&pos->m);
69 * \param[in,out] pos Position data structure.
70 * \param[in] n Maximum number of positions.
71 * \param[in] isize Maximum number of atoms.
73 * Ensures that enough memory is allocated in \p pos to calculate \p n
74 * positions from \p isize atoms.
77 gmx_ana_pos_reserve(gmx_ana_pos_t *pos, int n, int isize)
79 GMX_RELEASE_ASSERT(n >= 0, "Invalid position allocation count");
80 // Always reserve at least one entry to make NULL checks against pos->x
81 // and gmx_ana_pos_reserve_velocities/forces() work as expected in the case
82 // that there are actually no positions.
87 if (pos->nalloc_x < n)
102 gmx_ana_indexmap_reserve(&pos->m, n, isize);
107 * \param[in,out] pos Position data structure.
109 * Currently, this function can only be called after gmx_ana_pos_reserve()
110 * has been called at least once with a \p n >= 0.
113 gmx_ana_pos_reserve_velocities(gmx_ana_pos_t *pos)
115 GMX_RELEASE_ASSERT(pos->nalloc_x > 0,
116 "No memory reserved yet for positions");
119 snew(pos->v, pos->nalloc_x);
124 * \param[in,out] pos Position data structure.
126 * Currently, this function can only be called after gmx_ana_pos_reserve()
127 * has been called at least once with a \p n >= 0.
130 gmx_ana_pos_reserve_forces(gmx_ana_pos_t *pos)
132 GMX_RELEASE_ASSERT(pos->nalloc_x > 0,
133 "No memory reserved yet for positions");
136 snew(pos->f, pos->nalloc_x);
141 * \param[in,out] pos Position data structure.
142 * \param[in] n Maximum number of positions.
143 * \param[in] isize Maximum number of atoms.
144 * \param[in] bVelocities Whether to reserve space for velocities.
145 * \param[in] bForces Whether to reserve space for forces.
147 * Ensures that enough memory is allocated in \p pos to calculate \p n
148 * positions from \p isize atoms.
150 * This method needs to be called instead of gmx_ana_pos_reserve() if the
151 * intent is to use gmx_ana_pos_append_init()/gmx_ana_pos_append().
154 gmx_ana_pos_reserve_for_append(gmx_ana_pos_t *pos, int n, int isize,
155 bool bVelocities, bool bForces)
157 gmx_ana_pos_reserve(pos, n, isize);
158 snew(pos->m.mapb.a, isize);
159 pos->m.mapb.nalloc_a = isize;
162 gmx_ana_pos_reserve_velocities(pos);
166 gmx_ana_pos_reserve_forces(pos);
171 * \param[out] pos Position data structure to initialize.
172 * \param[in] x Position vector to use.
175 gmx_ana_pos_init_const(gmx_ana_pos_t *pos, const rvec x)
177 gmx_ana_pos_clear(pos);
183 copy_rvec(x, pos->x[0]);
184 clear_rvec(pos->v[0]);
185 clear_rvec(pos->f[0]);
186 gmx_ana_indexmap_init(&pos->m, NULL, NULL, INDEX_UNKNOWN);
190 * \param[in,out] pos Position data structure.
192 * Frees any memory allocated within \p pos.
193 * The pointer \p pos itself is not freed.
195 * \see gmx_ana_pos_free()
198 gmx_ana_pos_deinit(gmx_ana_pos_t *pos)
201 sfree(pos->x); pos->x = NULL;
202 sfree(pos->v); pos->v = NULL;
203 sfree(pos->f); pos->f = NULL;
205 gmx_ana_indexmap_deinit(&pos->m);
209 * \param[in,out] pos Position data structure.
211 * Frees any memory allocated for \p pos.
212 * The pointer \p pos is also freed, and is invalid after the call.
214 * \see gmx_ana_pos_deinit()
217 gmx_ana_pos_free(gmx_ana_pos_t *pos)
219 gmx_ana_pos_deinit(pos);
224 * \param[in,out] dest Destination positions.
225 * \param[in] src Source positions.
226 * \param[in] bFirst If true, memory is allocated for \p dest and a full
227 * copy is made; otherwise, only variable parts are copied, and no memory
230 * \p dest should have been initialized somehow (calloc() is enough).
233 gmx_ana_pos_copy(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, bool bFirst)
237 gmx_ana_pos_reserve(dest, src->nr, 0);
240 gmx_ana_pos_reserve_velocities(dest);
244 gmx_ana_pos_reserve_forces(dest);
248 memcpy(dest->x, src->x, dest->nr*sizeof(*dest->x));
251 GMX_ASSERT(src->v, "src velocities should be non-null if dest velocities are allocated");
252 memcpy(dest->v, src->v, dest->nr*sizeof(*dest->v));
256 GMX_ASSERT(src->f, "src forces should be non-null if dest forces are allocated");
257 memcpy(dest->f, src->f, dest->nr*sizeof(*dest->f));
259 gmx_ana_indexmap_copy(&dest->m, &src->m, bFirst);
263 * \param[in,out] pos Position data structure.
264 * \param[in] nr Number of positions.
267 gmx_ana_pos_set_nr(gmx_ana_pos_t *pos, int nr)
273 * \param[in,out] pos Position data structure.
275 * Sets the number of positions to 0.
278 gmx_ana_pos_empty_init(gmx_ana_pos_t *pos)
286 /* This should not really be necessary, but do it for safety... */
287 pos->m.mapb.index[0] = 0;
288 pos->m.b.index[0] = 0;
289 /* This function should only be used to construct all the possible
290 * positions, so the result should always be static. */
291 pos->m.bStatic = true;
292 pos->m.bMapStatic = true;
296 * \param[in,out] pos Position data structure.
298 * Sets the number of positions to 0.
301 gmx_ana_pos_empty(gmx_ana_pos_t *pos)
307 /* This should not really be necessary, but do it for safety... */
308 pos->m.mapb.index[0] = 0;
309 /* We set the flags to true, although really in the empty state they
310 * should be false. This makes it possible to update the flags in
311 * gmx_ana_pos_append(), and just make a simple check in
312 * gmx_ana_pos_append_finish(). */
313 pos->m.bStatic = true;
314 pos->m.bMapStatic = true;
318 * \param[in,out] dest Data structure to which the new position is appended.
319 * \param[in] src Data structure from which the position is copied.
320 * \param[in] i Index in \p from to copy.
323 gmx_ana_pos_append_init(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i)
328 copy_rvec(src->x[i], dest->x[j]);
333 copy_rvec(src->v[i], dest->v[j]);
337 clear_rvec(dest->v[j]);
344 copy_rvec(src->f[i], dest->f[j]);
348 clear_rvec(dest->f[j]);
351 dest->m.refid[j] = j;
352 dest->m.mapid[j] = src->m.mapid[i];
353 dest->m.orgid[j] = src->m.orgid[i];
354 for (k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
356 dest->m.mapb.a[dest->m.mapb.nra++] = src->m.mapb.a[k];
357 dest->m.b.a[dest->m.b.nra++] = src->m.b.a[k];
359 dest->m.mapb.index[j+1] = dest->m.mapb.nra;
360 dest->m.b.index[j+1] = dest->m.mapb.nra;
362 dest->m.nr = dest->nr;
363 dest->m.mapb.nr = dest->nr;
364 dest->m.b.nr = dest->nr;
368 * \param[in,out] dest Data structure to which the new position is appended.
369 * \param[in] src Data structure from which the position is copied.
370 * \param[in] i Index in \p src to copy.
371 * \param[in] refid Reference ID in \p out
372 * (all negative values are treated as -1).
375 gmx_ana_pos_append(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i, int refid)
377 for (int k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
379 dest->m.mapb.a[dest->m.mapb.nra++] = src->m.mapb.a[k];
381 const int j = dest->nr;
386 copy_rvec(src->v[i], dest->v[j]);
390 clear_rvec(dest->v[j]);
397 copy_rvec(src->f[i], dest->f[j]);
401 clear_rvec(dest->f[j]);
404 copy_rvec(src->x[i], dest->x[j]);
407 dest->m.refid[j] = -1;
408 dest->m.bStatic = false;
409 /* If we are using masks, there is no need to alter the
416 dest->m.bStatic = false;
417 dest->m.bMapStatic = false;
419 dest->m.refid[j] = refid;
420 /* Use the original IDs from the output structure to correctly
421 * handle user customization. */
422 dest->m.mapid[j] = dest->m.orgid[refid];
424 dest->m.mapb.index[j+1] = dest->m.mapb.nra;
426 dest->m.nr = dest->nr;
427 dest->m.mapb.nr = dest->nr;
431 * \param[in,out] pos Position data structure.
433 * After gmx_ana_pos_empty(), internal state of the position data structure
434 * is not consistent before this function is called. This function should be
435 * called after any gmx_ana_pos_append() calls have been made.
438 gmx_ana_pos_append_finish(gmx_ana_pos_t *pos)
440 if (pos->m.nr != pos->m.b.nr)
442 pos->m.bStatic = false;
443 pos->m.bMapStatic = false;
448 * \param[in,out] g Data structure to which the new atoms are appended.
449 * \param[in] src Data structure from which the position is copied.
450 * \param[in] i Index in \p src to copy.
453 gmx_ana_pos_add_to_group(gmx_ana_index_t *g, gmx_ana_pos_t *src, int i)
455 for (int k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
457 g->index[g->isize++] = src->m.mapb.a[k];