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37 * Implements distance-based selection methods.
39 * This file implements the \p distance, \p mindistance and \p within
42 * \author Teemu Murtola <teemu.murtola@gmail.com>
43 * \ingroup module_selection
47 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/selection/nbsearch.h"
51 #include "gromacs/selection/position.h"
52 #include "gromacs/selection/selmethod.h"
53 #include "gromacs/utility/exceptions.h"
57 * Data structure for distance-based selection method.
59 * The same data structure is used by all the distance-based methods.
61 * \ingroup module_selection
63 struct t_methoddata_distance
65 t_methoddata_distance() : cutoff(-1.0)
69 /** Cutoff distance. */
71 /** Positions of the reference points. */
73 /** Neighborhood search data. */
74 gmx::AnalysisNeighborhood nb;
75 /** Neighborhood search for an invididual frame. */
76 gmx::AnalysisNeighborhoodSearch nbsearch;
80 * Allocates data for distance-based selection methods.
82 * \param[in] npar Not used (should be 2).
83 * \param[in,out] param Method parameters (should point to one of the distance
85 * \returns Pointer to the allocated data (\c t_methoddata_distance).
87 * Allocates memory for a \c t_methoddata_distance structure and
88 * initializes the parameter as follows:
89 * - the first parameter defines the value for
90 * \c t_methoddata_distance::cutoff.
91 * - the second parameter defines the reference positions and the value is
92 * stored in \c t_methoddata_distance::p.
95 init_data_common(int npar, gmx_ana_selparam_t *param);
97 * Initializes a distance-based selection method.
99 * \param top Not used.
100 * \param npar Not used (should be 2).
101 * \param param Method parameters (should point to one of the distance
103 * \param data Pointer to \c t_methoddata_distance to initialize.
104 * \returns 0 on success, a non-zero error code on failure.
106 * Initializes the neighborhood search data structure
107 * (\c t_methoddata_distance::nb).
108 * Also checks that the cutoff is valid.
111 init_common(t_topology *top, int npar, gmx_ana_selparam_t *param, void *data);
112 /** Frees the data allocated for a distance-based selection method. */
114 free_data_common(void *data);
116 * Initializes the evaluation of a distance-based within selection method for a
119 * \param[in] top Not used.
120 * \param[in] fr Current frame.
121 * \param[in] pbc PBC structure.
122 * \param data Should point to a \c t_methoddata_distance.
123 * \returns 0 on success, a non-zero error code on error.
125 * Initializes the neighborhood search for the current frame.
128 init_frame_common(t_topology *top, t_trxframe * fr, t_pbc *pbc, void *data);
129 /** Evaluates the \p distance selection method. */
131 evaluate_distance(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
132 gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data);
133 /** Evaluates the \p within selection method. */
135 evaluate_within(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
136 gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data);
138 /** Parameters for the \p distance selection method. */
139 static gmx_ana_selparam_t smparams_distance[] = {
140 {"cutoff", {REAL_VALUE, 1, {NULL}}, NULL, SPAR_OPTIONAL},
141 {"from", {POS_VALUE, 1, {NULL}}, NULL, SPAR_DYNAMIC},
144 /** Parameters for the \p mindistance selection method. */
145 static gmx_ana_selparam_t smparams_mindistance[] = {
146 {"cutoff", {REAL_VALUE, 1, {NULL}}, NULL, SPAR_OPTIONAL},
147 {"from", {POS_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_VARNUM},
150 /** Parameters for the \p within selection method. */
151 static gmx_ana_selparam_t smparams_within[] = {
152 {NULL, {REAL_VALUE, 1, {NULL}}, NULL, 0},
153 {"of", {POS_VALUE, -1, {NULL}}, NULL, SPAR_DYNAMIC | SPAR_VARNUM},
156 /** Help text for the distance selection methods. */
157 static const char *help_distance[] = {
158 "DISTANCE-BASED SELECTION KEYWORDS[PAR]",
160 "[TT]distance from POS [cutoff REAL][tt][BR]",
161 "[TT]mindistance from POS_EXPR [cutoff REAL][tt][BR]",
162 "[TT]within REAL of POS_EXPR[tt][PAR]",
164 "[TT]distance[tt] and [TT]mindistance[tt] calculate the distance from the",
165 "given position(s), the only difference being in that [TT]distance[tt]",
166 "only accepts a single position, while any number of positions can be",
167 "given for [TT]mindistance[tt], which then calculates the distance to the",
169 "[TT]within[tt] directly selects atoms that are within [TT]REAL[tt] of",
170 "[TT]POS_EXPR[tt].[PAR]",
172 "For the first two keywords, it is possible to specify a cutoff to speed",
173 "up the evaluation: all distances above the specified cutoff are",
174 "returned as equal to the cutoff.",
177 /** Selection method data for the \p distance method. */
178 gmx_ana_selmethod_t sm_distance = {
179 "distance", REAL_VALUE, SMETH_DYNAMIC,
180 asize(smparams_distance), smparams_distance,
189 {"distance from POS [cutoff REAL]", asize(help_distance), help_distance},
192 /** Selection method data for the \p distance method. */
193 gmx_ana_selmethod_t sm_mindistance = {
194 "mindistance", REAL_VALUE, SMETH_DYNAMIC,
195 asize(smparams_mindistance), smparams_mindistance,
204 {"mindistance from POS_EXPR [cutoff REAL]", asize(help_distance), help_distance},
207 /** Selection method data for the \p within method. */
208 gmx_ana_selmethod_t sm_within = {
209 "within", GROUP_VALUE, SMETH_DYNAMIC,
210 asize(smparams_within), smparams_within,
219 {"within REAL of POS_EXPR", asize(help_distance), help_distance},
223 init_data_common(int /* npar */, gmx_ana_selparam_t *param)
225 t_methoddata_distance *data = new t_methoddata_distance();
226 param[0].val.u.r = &data->cutoff;
227 param[1].val.u.p = &data->p;
232 init_common(t_topology * /* top */, int /* npar */, gmx_ana_selparam_t *param, void *data)
234 t_methoddata_distance *d = static_cast<t_methoddata_distance *>(data);
236 if ((param[0].flags & SPAR_SET) && d->cutoff <= 0)
238 GMX_THROW(gmx::InvalidInputError("Distance cutoff should be > 0"));
240 d->nb.setCutoff(d->cutoff);
244 * \param data Data to free (should point to a \c t_methoddata_distance).
246 * Frees the memory allocated for \c t_methoddata_distance::xref and
247 * \c t_methoddata_distance::nb.
250 free_data_common(void *data)
252 delete static_cast<t_methoddata_distance *>(data);
256 init_frame_common(t_topology * /* top */, t_trxframe * /* fr */, t_pbc *pbc, void *data)
258 t_methoddata_distance *d = static_cast<t_methoddata_distance *>(data);
261 gmx::AnalysisNeighborhoodPositions pos(d->p.x, d->p.count());
262 d->nbsearch = d->nb.initSearch(pbc, pos);
266 * See sel_updatefunc_pos() for description of the parameters.
267 * \p data should point to a \c t_methoddata_distance.
269 * Calculates the distance of each position from \c t_methoddata_distance::p
270 * and puts them in \p out->u.r.
273 evaluate_distance(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
274 gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data)
276 t_methoddata_distance *d = static_cast<t_methoddata_distance *>(data);
278 out->nr = pos->m.mapb.nra;
279 for (int b = 0; b < pos->count(); ++b)
281 real dist = d->nbsearch.minimumDistance(pos->x[b]);
282 for (int i = pos->m.mapb.index[b]; i < pos->m.mapb.index[b+1]; ++i)
290 * See sel_updatefunc() for description of the parameters.
291 * \p data should point to a \c t_methoddata_distance.
293 * Finds the atoms that are closer than the defined cutoff to
294 * \c t_methoddata_distance::xref and puts them in \p out.g.
297 evaluate_within(t_topology * /* top */, t_trxframe * /* fr */, t_pbc * /* pbc */,
298 gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out, void *data)
300 t_methoddata_distance *d = static_cast<t_methoddata_distance *>(data);
303 for (int b = 0; b < pos->count(); ++b)
305 if (d->nbsearch.isWithin(pos->x[b]))
307 gmx_ana_pos_add_to_group(out->u.g, pos, b);