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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)
63 gmx_ana_indexmap_clear(&pos->m);
68 * \param[in,out] pos Position data structure.
69 * \param[in] n Maximum number of positions.
70 * \param[in] isize Maximum number of atoms.
72 * Ensures that enough memory is allocated in \p pos to calculate \p n
73 * positions from \p isize atoms.
76 gmx_ana_pos_reserve(gmx_ana_pos_t *pos, int n, int isize)
78 GMX_RELEASE_ASSERT(n >= 0, "Invalid position allocation count");
79 // Always reserve at least one entry to make NULL checks against pos->x
80 // and gmx_ana_pos_reserve_velocities/forces() work as expected in the case
81 // that there are actually no positions.
86 if (pos->nalloc_x < n)
101 gmx_ana_indexmap_reserve(&pos->m, n, isize);
106 * \param[in,out] pos Position data structure.
108 * Currently, this function can only be called after gmx_ana_pos_reserve()
109 * has been called at least once with a \p n >= 0.
112 gmx_ana_pos_reserve_velocities(gmx_ana_pos_t *pos)
114 GMX_RELEASE_ASSERT(pos->nalloc_x > 0,
115 "No memory reserved yet for positions");
118 snew(pos->v, pos->nalloc_x);
123 * \param[in,out] pos Position data structure.
125 * Currently, this function can only be called after gmx_ana_pos_reserve()
126 * has been called at least once with a \p n >= 0.
129 gmx_ana_pos_reserve_forces(gmx_ana_pos_t *pos)
131 GMX_RELEASE_ASSERT(pos->nalloc_x > 0,
132 "No memory reserved yet for positions");
135 snew(pos->f, pos->nalloc_x);
140 * \param[in,out] pos Position data structure.
141 * \param[in] n Maximum number of positions.
142 * \param[in] isize Maximum number of atoms.
143 * \param[in] bVelocities Whether to reserve space for velocities.
144 * \param[in] bForces Whether to reserve space for forces.
146 * Ensures that enough memory is allocated in \p pos to calculate \p n
147 * positions from \p isize atoms.
149 * This method needs to be called instead of gmx_ana_pos_reserve() if the
150 * intent is to use gmx_ana_pos_append_init()/gmx_ana_pos_append().
153 gmx_ana_pos_reserve_for_append(gmx_ana_pos_t *pos, int n, int isize,
154 bool bVelocities, bool bForces)
156 gmx_ana_pos_reserve(pos, n, isize);
157 snew(pos->m.mapb.a, isize);
158 pos->m.mapb.nalloc_a = isize;
161 gmx_ana_pos_reserve_velocities(pos);
165 gmx_ana_pos_reserve_forces(pos);
170 * \param[out] pos Position data structure to initialize.
171 * \param[in] x Position vector to use.
174 gmx_ana_pos_init_const(gmx_ana_pos_t *pos, const rvec x)
176 gmx_ana_pos_clear(pos);
181 copy_rvec(x, pos->x[0]);
182 clear_rvec(pos->v[0]);
183 clear_rvec(pos->f[0]);
184 gmx_ana_indexmap_init(&pos->m, NULL, NULL, INDEX_UNKNOWN);
188 * \param[in,out] pos Position data structure.
190 * Frees any memory allocated within \p pos.
191 * The pointer \p pos itself is not freed.
193 * \see gmx_ana_pos_free()
196 gmx_ana_pos_deinit(gmx_ana_pos_t *pos)
198 sfree(pos->x); pos->x = NULL;
199 sfree(pos->v); pos->v = NULL;
200 sfree(pos->f); pos->f = NULL;
202 gmx_ana_indexmap_deinit(&pos->m);
206 * \param[in,out] pos Position data structure.
208 * Frees any memory allocated for \p pos.
209 * The pointer \p pos is also freed, and is invalid after the call.
211 * \see gmx_ana_pos_deinit()
214 gmx_ana_pos_free(gmx_ana_pos_t *pos)
216 gmx_ana_pos_deinit(pos);
221 * \param[in,out] dest Destination positions.
222 * \param[in] src Source positions.
223 * \param[in] bFirst If true, memory is allocated for \p dest and a full
224 * copy is made; otherwise, only variable parts are copied, and no memory
227 * \p dest should have been initialized somehow (calloc() is enough).
230 gmx_ana_pos_copy(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, bool bFirst)
234 gmx_ana_pos_reserve(dest, src->count(), 0);
237 gmx_ana_pos_reserve_velocities(dest);
241 gmx_ana_pos_reserve_forces(dest);
244 memcpy(dest->x, src->x, src->count()*sizeof(*dest->x));
247 GMX_ASSERT(src->v, "src velocities should be non-null if dest velocities are allocated");
248 memcpy(dest->v, src->v, src->count()*sizeof(*dest->v));
252 GMX_ASSERT(src->f, "src forces should be non-null if dest forces are allocated");
253 memcpy(dest->f, src->f, src->count()*sizeof(*dest->f));
255 gmx_ana_indexmap_copy(&dest->m, &src->m, bFirst);
259 * \param[in,out] pos Position data structure.
260 * \param[in] nr Number of positions.
263 gmx_ana_pos_set_nr(gmx_ana_pos_t *pos, int nr)
265 // TODO: This puts the mapping in a somewhat inconsistent state.
270 * \param[in,out] pos Position data structure.
272 * Sets the number of positions to 0.
275 gmx_ana_pos_empty_init(gmx_ana_pos_t *pos)
281 /* This should not really be necessary, but do it for safety... */
282 pos->m.mapb.index[0] = 0;
283 pos->m.b.index[0] = 0;
284 /* This function should only be used to construct all the possible
285 * positions, so the result should always be static. */
286 pos->m.bStatic = true;
290 * \param[in,out] pos Position data structure.
292 * Sets the number of positions to 0.
295 gmx_ana_pos_empty(gmx_ana_pos_t *pos)
299 /* This should not really be necessary, but do it for safety... */
300 pos->m.mapb.index[0] = 0;
301 /* We set the flag to true, although really in the empty state it
302 * should be false. This makes it possible to update the flag in
303 * gmx_ana_pos_append(), and just make a simple check in
304 * gmx_ana_pos_append_finish(). */
305 pos->m.bStatic = true;
309 * \param[in,out] dest Data structure to which the new position is appended.
310 * \param[in] src Data structure from which the position is copied.
311 * \param[in] i Index in \p from to copy.
314 gmx_ana_pos_append_init(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i)
319 copy_rvec(src->x[i], dest->x[j]);
324 copy_rvec(src->v[i], dest->v[j]);
328 clear_rvec(dest->v[j]);
335 copy_rvec(src->f[i], dest->f[j]);
339 clear_rvec(dest->f[j]);
342 dest->m.refid[j] = j;
343 dest->m.mapid[j] = src->m.mapid[i];
344 dest->m.orgid[j] = src->m.orgid[i];
345 for (k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
347 dest->m.mapb.a[dest->m.mapb.nra++] = src->m.mapb.a[k];
348 dest->m.b.a[dest->m.b.nra++] = src->m.b.a[k];
350 dest->m.mapb.index[j+1] = dest->m.mapb.nra;
351 dest->m.b.index[j+1] = dest->m.mapb.nra;
357 * \param[in,out] dest Data structure to which the new position is appended.
358 * \param[in] src Data structure from which the position is copied.
359 * \param[in] i Index in \p src to copy.
360 * \param[in] refid Reference ID in \p out
361 * (all negative values are treated as -1).
364 gmx_ana_pos_append(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i, int refid)
366 for (int k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
368 dest->m.mapb.a[dest->m.mapb.nra++] = src->m.mapb.a[k];
370 const int j = dest->count();
375 copy_rvec(src->v[i], dest->v[j]);
379 clear_rvec(dest->v[j]);
386 copy_rvec(src->f[i], dest->f[j]);
390 clear_rvec(dest->f[j]);
393 copy_rvec(src->x[i], dest->x[j]);
396 dest->m.refid[j] = -1;
397 dest->m.bStatic = false;
398 /* If we are using masks, there is no need to alter the
405 dest->m.bStatic = false;
407 dest->m.refid[j] = refid;
408 /* Use the original IDs from the output structure to correctly
409 * handle user customization. */
410 dest->m.mapid[j] = dest->m.orgid[refid];
412 dest->m.mapb.index[j+1] = dest->m.mapb.nra;
417 * \param[in,out] pos Position data structure.
419 * After gmx_ana_pos_empty(), internal state of the position data structure
420 * is not consistent before this function is called. This function should be
421 * called after any gmx_ana_pos_append() calls have been made.
424 gmx_ana_pos_append_finish(gmx_ana_pos_t *pos)
426 if (pos->m.mapb.nr != pos->m.b.nr)
428 pos->m.bStatic = false;
433 * \param[in,out] g Data structure to which the new atoms are appended.
434 * \param[in] src Data structure from which the position is copied.
435 * \param[in] i Index in \p src to copy.
438 gmx_ana_pos_add_to_group(gmx_ana_index_t *g, gmx_ana_pos_t *src, int i)
440 for (int k = src->m.mapb.index[i]; k < src->m.mapb.index[i+1]; ++k)
442 g->index[g->isize++] = src->m.mapb.a[k];