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37 * Implements position evaluation selection methods.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "gromacs/selection/indexutil.h"
45 #include "gromacs/selection/position.h"
46 #include "gromacs/utility/arraysize.h"
47 #include "gromacs/utility/cstringutil.h"
48 #include "gromacs/utility/smalloc.h"
53 #include "selmethod.h"
54 #include "selmethod-impl.h"
57 * Data structure for position keyword evaluation.
61 /** Position calculation collection to use. */
62 gmx::PositionCalculationCollection *pcc;
63 /** Index group for which the center should be evaluated. */
65 /** Position evaluation data structure. */
66 gmx_ana_poscalc_t *pc;
67 /** true if periodic boundary conditions should be used. */
69 /** Type of positions to calculate. */
71 /** Flags for the position calculation. */
75 /** Allocates data for position evaluation selection methods. */
77 init_data_pos(int npar, gmx_ana_selparam_t *param);
78 /** Sets the position calculation collection for position evaluation selection methods. */
80 set_poscoll_pos(gmx::PositionCalculationCollection *pcc, void *data);
82 * Initializes position evaluation keywords.
84 * \param[in] top Not used.
85 * \param[in] npar Not used.
86 * \param[in] param Not used.
87 * \param[in,out] data Should point to \c t_methoddata_pos.
88 * \returns 0 on success, a non-zero error code on error.
90 * The \c t_methoddata_pos::type field should have been initialized
91 * externally using _gmx_selelem_set_kwpos_type().
94 init_kwpos(const gmx_mtop_t *top, int npar, gmx_ana_selparam_t *param, void *data);
96 * Initializes the \p cog selection method.
98 * \param[in] top Topology data structure.
99 * \param[in] npar Not used.
100 * \param[in] param Not used.
101 * \param[in,out] data Should point to \c t_methoddata_pos.
102 * \returns 0 on success, a non-zero error code on error.
105 init_cog(const gmx_mtop_t *top, int npar, gmx_ana_selparam_t *param, void *data);
107 * Initializes the \p cog selection method.
109 * \param[in] top Topology data structure.
110 * \param[in] npar Not used.
111 * \param[in] param Not used.
112 * \param[in,out] data Should point to \c t_methoddata_pos.
113 * \returns 0 on success, a non-zero error code on error.
116 init_com(const gmx_mtop_t *top, int npar, gmx_ana_selparam_t *param, void *data);
118 * Initializes output for position evaluation selection methods.
120 * \param[in] top Topology data structure.
121 * \param[in,out] out Pointer to output data structure.
122 * \param[in,out] data Should point to \c t_methoddata_pos.
123 * \returns 0 for success.
126 init_output_pos(const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data);
127 /** Frees the data allocated for position evaluation selection methods. */
129 free_data_pos(void *data);
130 /** Evaluates position evaluation selection methods. */
132 evaluate_pos(const gmx::SelMethodEvalContext &context,
133 gmx_ana_index_t * /* g */, gmx_ana_selvalue_t *out, void *data);
135 /** Parameters for position keyword evaluation. */
136 static gmx_ana_selparam_t smparams_keyword_pos[] = {
137 {nullptr, {GROUP_VALUE, 1, {nullptr}}, nullptr, SPAR_DYNAMIC},
140 /** Parameters for the \p cog and \p com selection methods. */
141 static gmx_ana_selparam_t smparams_com[] = {
142 {"of", {GROUP_VALUE, 1, {nullptr}}, nullptr, SPAR_DYNAMIC},
143 {"pbc", {NO_VALUE, 0, {nullptr}}, nullptr, 0},
146 /** Selection method data for position keyword evaluation. */
147 gmx_ana_selmethod_t sm_keyword_pos = {
148 "kw_pos", POS_VALUE, SMETH_DYNAMIC | SMETH_VARNUMVAL | SMETH_ALLOW_UNSORTED,
149 asize(smparams_keyword_pos), smparams_keyword_pos,
158 {nullptr, nullptr, 0, nullptr},
161 /** Selection method data for the \p cog method. */
162 gmx_ana_selmethod_t sm_cog = {
163 "cog", POS_VALUE, SMETH_DYNAMIC | SMETH_SINGLEVAL,
164 asize(smparams_com), smparams_com,
173 {"cog of ATOM_EXPR [pbc]", nullptr, 0, nullptr},
176 /** Selection method data for the \p com method. */
177 gmx_ana_selmethod_t sm_com = {
178 "com", POS_VALUE, SMETH_REQMASS | SMETH_DYNAMIC | SMETH_SINGLEVAL,
179 asize(smparams_com), smparams_com,
188 {"com of ATOM_EXPR [pbc]", nullptr, 0, nullptr},
192 * \param[in] npar Should be 1 or 2.
193 * \param[in,out] param Method parameters (should point to
194 * \ref smparams_keyword_pos or \ref smparams_com).
195 * \returns Pointer to the allocated data (\c t_methoddata_pos).
197 * Allocates memory for a \c t_methoddata_pos structure and initializes
198 * the first parameter to define the value for \c t_methoddata_pos::g.
199 * If a second parameter is present, it is used for setting the
200 * \c t_methoddata_pos::bPBC flag.
203 init_data_pos(int npar, gmx_ana_selparam_t *param)
205 t_methoddata_pos *data;
208 param[0].val.u.g = &data->g;
211 param[1].val.u.b = &data->bPBC;
215 data->type = nullptr;
221 * \param[in] pcc Position calculation collection to use.
222 * \param[in,out] data Should point to \c t_methoddata_pos.
225 set_poscoll_pos(gmx::PositionCalculationCollection *pcc, void *data)
227 (static_cast<t_methoddata_pos *>(data))->pcc = pcc;
231 _gmx_selelem_is_default_kwpos(const gmx::SelectionTreeElement &sel)
233 if (sel.type != SEL_EXPRESSION || !sel.u.expr.method
234 || sel.u.expr.method->name != sm_keyword_pos.name)
239 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(sel.u.expr.mdata);
240 return d->type == nullptr;
244 * Updates selection method flags about required topology information.
246 * Sets the flags to require topology and/or masses if the position calculation
249 static void set_pos_method_flags(gmx_ana_selmethod_t *method,
252 const bool forces = (d->flags != -1 && (d->flags & POS_FORCES));
253 switch (gmx::PositionCalculationCollection::requiredTopologyInfoForType(d->type, forces))
255 case gmx::PositionCalculationCollection::RequiredTopologyInfo::TopologyAndMasses:
256 method->flags |= SMETH_REQMASS;
257 method->flags |= SMETH_REQTOP;
259 case gmx::PositionCalculationCollection::RequiredTopologyInfo::Topology:
260 method->flags |= SMETH_REQTOP;
262 case gmx::PositionCalculationCollection::RequiredTopologyInfo::None:
268 * \param[in,out] sel Selection element to initialize.
269 * \param[in] type One of the enum values acceptable for
270 * PositionCalculationCollection::typeFromEnum().
272 * Initializes the reference position type for position evaluation.
273 * If called multiple times, the first setting takes effect, and later calls
277 _gmx_selelem_set_kwpos_type(gmx::SelectionTreeElement *sel, const char *type)
279 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(sel->u.expr.mdata);
281 if (sel->type != SEL_EXPRESSION || !sel->u.expr.method
282 || sel->u.expr.method->name != sm_keyword_pos.name)
286 if (!d->type && type)
288 d->type = gmx_strdup(type);
289 set_pos_method_flags(sel->u.expr.method, d);
294 * \param[in,out] sel Selection element to initialize.
295 * \param[in] flags Default completion flags
296 * (see PositionCalculationCollection::typeFromEnum()).
298 * Initializes the flags for position evaluation.
299 * If called multiple times, the first setting takes effect, and later calls
303 _gmx_selelem_set_kwpos_flags(gmx::SelectionTreeElement *sel, int flags)
305 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(sel->u.expr.mdata);
307 if (sel->type != SEL_EXPRESSION || !sel->u.expr.method
308 || sel->u.expr.method->name != sm_keyword_pos.name)
314 GMX_RELEASE_ASSERT(d->type != nullptr,
315 "Position type should be set before flags");
317 set_pos_method_flags(sel->u.expr.method, d);
322 init_kwpos(const gmx_mtop_t * /* top */, int /* npar */, gmx_ana_selparam_t *param, void *data)
324 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
326 if (!(param[0].flags & SPAR_DYNAMIC))
328 d->flags &= ~(POS_DYNAMIC | POS_MASKONLY);
330 else if (!(d->flags & POS_MASKONLY))
332 d->flags |= POS_DYNAMIC;
334 d->pc = d->pcc->createCalculationFromEnum(d->type, d->flags);
335 gmx_ana_poscalc_set_maxindex(d->pc, &d->g);
339 init_cog(const gmx_mtop_t * /* top */, int /* npar */, gmx_ana_selparam_t *param, void *data)
341 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
343 d->flags = (param[0].flags & SPAR_DYNAMIC) ? POS_DYNAMIC : 0;
344 d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
345 gmx_ana_poscalc_set_maxindex(d->pc, &d->g);
349 init_com(const gmx_mtop_t * /* top */, int /* npar */, gmx_ana_selparam_t *param, void *data)
351 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
353 d->flags = (param[0].flags & SPAR_DYNAMIC) ? POS_DYNAMIC : 0;
354 d->flags |= POS_MASS;
355 d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
356 gmx_ana_poscalc_set_maxindex(d->pc, &d->g);
360 init_output_pos(const gmx_mtop_t * /* top */, gmx_ana_selvalue_t *out, void *data)
362 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
364 gmx_ana_poscalc_init_pos(d->pc, out->u.p);
368 * \param data Data to free (should point to a \c t_methoddata_pos).
370 * Frees the memory allocated for \c t_methoddata_pos::g and
371 * \c t_methoddata_pos::pc.
374 free_data_pos(void *data)
376 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
379 gmx_ana_poscalc_free(d->pc);
384 * See sel_updatefunc() for description of the parameters.
385 * \p data should point to a \c t_methoddata_pos.
387 * Calculates the positions using \c t_methoddata_pos::pc for the index group
388 * in \c t_methoddata_pos::g and stores the results in \p out->u.p.
391 evaluate_pos(const gmx::SelMethodEvalContext &context,
392 gmx_ana_index_t * /* g */, gmx_ana_selvalue_t *out, void *data)
394 t_methoddata_pos *d = static_cast<t_methoddata_pos *>(data);
396 gmx_ana_poscalc_update(d->pc, out->u.p, &d->g, context.fr, context.pbc);