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37 * Implements the \p merge and \p plus selection modifiers.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "gromacs/math/vec.h"
45 #include "gromacs/selection/position.h"
46 #include "gromacs/utility/arraysize.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/exceptions.h"
49 #include "gromacs/utility/smalloc.h"
51 #include "selmethod.h"
52 #include "selmethod-impl.h"
55 * Data structure for the merging selection modifiers.
59 /** Input positions. */
61 /** Other input positions. */
63 /** Stride for merging (\c stride values from \c p1 for each in \c p2). */
67 /** Allocates data for the merging selection modifiers. */
69 init_data_merge(int npar, gmx_ana_selparam_t *param);
71 * Initializes data for the merging selection modifiers.
73 * \param[in] top Not used.
74 * \param[in] npar Not used (should be 2 or 3).
75 * \param[in] param Method parameters (should point to \ref smparams_merge).
76 * \param[in] data Should point to a \p t_methoddata_merge.
77 * \returns 0 if everything is successful, -1 on error.
80 init_merge(const gmx_mtop_t *top, int npar, gmx_ana_selparam_t *param, void *data);
81 /** Initializes output for the \p merge selection modifier. */
83 init_output_merge(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data);
84 /** Initializes output for the \p plus selection modifier. */
86 init_output_plus(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data);
87 /** Frees the memory allocated for the merging selection modifiers. */
89 free_data_merge(void *data);
91 * Evaluates the \p merge selection modifier.
93 * \param[in] context Not used.
94 * \param[in] p Positions to merge (should point to \p data->p1).
95 * \param[out] out Output data structure (\p out->u.p is used).
96 * \param[in] data Should point to a \p t_methoddata_merge.
99 evaluate_merge(const gmx::SelMethodEvalContext &context,
100 gmx_ana_pos_t * p, gmx_ana_selvalue_t *out, void *data);
102 * Evaluates the \p plus selection modifier.
104 * \param[in] context Not used.
105 * \param[in] p Positions to merge (should point to \p data->p1).
106 * \param[out] out Output data structure (\p out->u.p is used).
107 * \param[in] data Should point to a \p t_methoddata_merge.
110 evaluate_plus(const gmx::SelMethodEvalContext &context,
111 gmx_ana_pos_t * p, gmx_ana_selvalue_t *out, void *data);
113 /** Parameters for the merging selection modifiers. */
114 static gmx_ana_selparam_t smparams_merge[] = {
115 {nullptr, {POS_VALUE, -1, {nullptr}}, nullptr, SPAR_DYNAMIC | SPAR_VARNUM},
116 {nullptr, {POS_VALUE, -1, {nullptr}}, nullptr, SPAR_DYNAMIC | SPAR_VARNUM},
117 {"stride", {INT_VALUE, 1, {nullptr}}, nullptr, SPAR_OPTIONAL},
120 //! Help title for the merging selection modifiers.
121 static const char helptitle_merge[] = "Merging selections";
122 //! Help text for the merging selection modifiers.
123 static const char *const help_merge[] = {
126 " POSEXPR merge POSEXPR [stride INT]",
127 " POSEXPR merge POSEXPR [merge POSEXPR ...]",
128 " POSEXPR plus POSEXPR [plus POSEXPR ...]",
130 "Basic selection keywords can only create selections where each atom",
131 "occurs at most once. The [TT]merge[tt] and [TT]plus[tt] selection",
132 "keywords can be used to work around this limitation. Both create",
133 "a selection that contains the positions from all the given position",
134 "expressions, even if they contain duplicates.",
135 "The difference between the two is that [TT]merge[tt] expects two or more",
136 "selections with the same number of positions, and the output contains",
137 "the input positions selected from each expression in turn, i.e.,",
138 "the output is like A1 B1 A2 B2 and so on. It is also possible to merge",
139 "selections of unequal size as long as the size of the first is a",
140 "multiple of the second one. The [TT]stride[tt] parameter can be used",
141 "to explicitly provide this multiplicity.",
142 "[TT]plus[tt] simply concatenates the positions after each other, and",
143 "can work also with selections of different sizes.",
144 "These keywords are valid only at the selection level, not in any",
148 /** Selection method data for the \p plus modifier. */
149 gmx_ana_selmethod_t sm_merge = {
150 "merge", POS_VALUE, SMETH_MODIFIER,
151 asize(smparams_merge), smparams_merge,
160 {"merge POSEXPR", helptitle_merge, asize(help_merge), help_merge},
163 /** Selection method data for the \p plus modifier. */
164 gmx_ana_selmethod_t sm_plus = {
165 "plus", POS_VALUE, SMETH_MODIFIER,
166 asize(smparams_merge)-1, smparams_merge,
175 {"plus POSEXPR", helptitle_merge, asize(help_merge), help_merge},
179 * \param[in] npar Should be 2 for \c plus and 3 for \c merge.
180 * \param[in,out] param Method parameters (should point to a copy of
181 * \ref smparams_merge).
182 * \returns Pointer to the allocated data (\p t_methoddata_merge).
184 * Allocates memory for a \p t_methoddata_merge structure.
187 init_data_merge(int npar, gmx_ana_selparam_t *param)
189 t_methoddata_merge *data = new t_methoddata_merge();
191 param[0].val.u.p = &data->p1;
192 param[1].val.u.p = &data->p2;
195 param[2].val.u.i = &data->stride;
201 init_merge(const gmx_mtop_t * /* top */, int /* npar */, gmx_ana_selparam_t * /* param */, void *data)
203 t_methoddata_merge *d = (t_methoddata_merge *)data;
207 GMX_THROW(gmx::InvalidInputError("Stride for merging should be positive"));
209 /* If no stride given, deduce it from the input sizes */
212 d->stride = d->p1.count() / d->p2.count();
214 if (d->p1.count() != d->stride*d->p2.count())
216 GMX_THROW(gmx::InconsistentInputError("The number of positions to be merged are not compatible"));
221 * Does common initialization to all merging modifiers.
223 * \param[in] top Topology data structure.
224 * \param[in,out] out Pointer to output data structure.
225 * \param[in,out] data Should point to \c t_methoddata_merge.
228 init_output_common(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data)
230 t_methoddata_merge *d = (t_methoddata_merge *)data;
232 GMX_UNUSED_VALUE(top);
233 if (d->p1.m.type != d->p2.m.type)
235 /* TODO: Maybe we could pick something else here? */
236 out->u.p->m.type = INDEX_UNKNOWN;
240 out->u.p->m.type = d->p1.m.type;
242 gmx_ana_pos_reserve_for_append(out->u.p, d->p1.count() + d->p2.count(),
243 d->p1.m.b.nra + d->p2.m.b.nra,
244 d->p1.v != nullptr, d->p1.f != nullptr);
245 gmx_ana_pos_empty_init(out->u.p);
249 * \param[in] top Topology data structure.
250 * \param[in,out] out Pointer to output data structure.
251 * \param[in,out] data Should point to \c t_methoddata_merge.
254 init_output_merge(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data)
256 t_methoddata_merge *d = (t_methoddata_merge *)data;
259 init_output_common(top, out, data);
260 for (i = 0; i < d->p2.count(); ++i)
262 for (j = 0; j < d->stride; ++j)
264 gmx_ana_pos_append_init(out->u.p, &d->p1, d->stride * i + j);
266 gmx_ana_pos_append_init(out->u.p, &d->p2, i);
271 * \param[in] top Topology data structure.
272 * \param[in,out] out Pointer to output data structure.
273 * \param[in,out] data Should point to \c t_methoddata_merge.
276 init_output_plus(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data)
278 t_methoddata_merge *d = (t_methoddata_merge *)data;
281 init_output_common(top, out, data);
282 for (i = 0; i < d->p1.count(); ++i)
284 gmx_ana_pos_append_init(out->u.p, &d->p1, i);
286 for (i = 0; i < d->p2.count(); ++i)
288 gmx_ana_pos_append_init(out->u.p, &d->p2, i);
293 * \param data Data to free (should point to a \p t_methoddata_merge).
295 * Frees the memory allocated for \c t_methoddata_merge.
298 free_data_merge(void *data)
300 t_methoddata_merge *d = (t_methoddata_merge *)data;
305 evaluate_merge(const gmx::SelMethodEvalContext & /*context*/,
306 gmx_ana_pos_t * /* p */, gmx_ana_selvalue_t *out, void *data)
308 t_methoddata_merge *d = (t_methoddata_merge *)data;
312 if (d->p1.count() != d->stride*d->p2.count())
314 GMX_THROW(gmx::InconsistentInputError("The number of positions to be merged are not compatible"));
316 gmx_ana_pos_empty(out->u.p);
317 for (i = 0; i < d->p2.count(); ++i)
319 for (j = 0; j < d->stride; ++j)
321 refid = d->p1.m.refid[d->stride*i+j];
324 refid = (d->stride+1) * (refid / d->stride) + (refid % d->stride);
326 gmx_ana_pos_append(out->u.p, &d->p1, d->stride*i+j, refid);
328 refid = (d->stride+1)*d->p2.m.refid[i] + d->stride;
329 gmx_ana_pos_append(out->u.p, &d->p2, i, refid);
331 gmx_ana_pos_append_finish(out->u.p);
335 evaluate_plus(const gmx::SelMethodEvalContext & /*context*/,
336 gmx_ana_pos_t * /* p */, gmx_ana_selvalue_t *out, void *data)
338 t_methoddata_merge *d = (t_methoddata_merge *)data;
342 gmx_ana_pos_empty(out->u.p);
343 for (i = 0; i < d->p1.count(); ++i)
345 refid = d->p1.m.refid[i];
346 gmx_ana_pos_append(out->u.p, &d->p1, i, refid);
348 for (i = 0; i < d->p2.count(); ++i)
350 refid = d->p2.m.refid[i];
353 refid += d->p1.m.b.nr;
355 gmx_ana_pos_append(out->u.p, &d->p2, i, refid);
357 gmx_ana_pos_append_finish(out->u.p);