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37 * Implements classes in selection.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
42 #include "selection.h"
54 SelectionData::SelectionData(SelectionTreeElement *elem,
56 : name_(elem->name()), selectionText_(selstr),
57 rootElement_(*elem), coveredFractionType_(CFRAC_NONE),
58 coveredFraction_(1.0), averageCoveredFraction_(1.0),
59 bDynamic_(false), bDynamicCoveredFraction_(false)
61 gmx_ana_pos_clear(&rawPositions_);
63 if (elem->child->type == SEL_CONST)
65 // TODO: This is not exception-safe if any called function throws.
66 gmx_ana_pos_copy(&rawPositions_, elem->child->v.u.p, true);
70 SelectionTreeElementPointer child = elem->child;
71 child->flags &= ~SEL_ALLOCVAL;
72 _gmx_selvalue_setstore(&child->v, &rawPositions_);
73 /* We should also skip any modifiers to determine the dynamic
75 while (child->type == SEL_MODIFIER)
78 if (child->type == SEL_SUBEXPRREF)
81 /* Because most subexpression elements are created
82 * during compilation, we need to check for them
85 if (child->type == SEL_SUBEXPR)
91 /* For variable references, we should skip the
92 * SEL_SUBEXPRREF and SEL_SUBEXPR elements. */
93 if (child->type == SEL_SUBEXPRREF)
95 child = child->child->child;
97 bDynamic_ = (child->child->flags & SEL_DYNAMIC);
99 initCoveredFraction(CFRAC_NONE);
103 SelectionData::~SelectionData()
105 gmx_ana_pos_deinit(&rawPositions_);
110 SelectionData::initCoveredFraction(e_coverfrac_t type)
112 coveredFractionType_ = type;
113 if (type == CFRAC_NONE)
115 bDynamicCoveredFraction_ = false;
117 else if (!_gmx_selelem_can_estimate_cover(rootElement()))
119 coveredFractionType_ = CFRAC_NONE;
120 bDynamicCoveredFraction_ = false;
124 bDynamicCoveredFraction_ = true;
126 coveredFraction_ = bDynamicCoveredFraction_ ? 0.0 : 1.0;
127 averageCoveredFraction_ = coveredFraction_;
128 return type == CFRAC_NONE || coveredFractionType_ != CFRAC_NONE;
135 * Helper function to compute total masses and charges for positions.
137 * \param[in] top Topology to take atom masses from.
138 * \param[in] pos Positions to compute masses and charges for.
139 * \param[out] masses Output masses.
140 * \param[out] charges Output charges.
142 * Does not throw if enough space has been reserved for the output vectors.
144 void computeMassesAndCharges(const t_topology *top, const gmx_ana_pos_t &pos,
145 std::vector<real> *masses,
146 std::vector<real> *charges)
148 GMX_ASSERT(top != NULL, "Should not have been called with NULL topology");
151 for (int b = 0; b < pos.nr; ++b)
155 for (int i = pos.m.mapb.index[b]; i < pos.m.mapb.index[b+1]; ++i)
157 int index = pos.g->index[i];
158 mass += top->atoms.atom[index].m;
159 charge += top->atoms.atom[index].q;
161 masses->push_back(mass);
162 charges->push_back(charge);
169 SelectionData::initializeMassesAndCharges(const t_topology *top)
171 GMX_ASSERT(posMass_.empty() && posCharge_.empty(),
172 "Should not be called more than once");
173 posMass_.reserve(posCount());
174 posCharge_.reserve(posCount());
177 posMass_.resize(posCount(), 1.0);
178 posCharge_.resize(posCount(), 0.0);
182 computeMassesAndCharges(top, rawPositions_, &posMass_, &posCharge_);
188 SelectionData::refreshMassesAndCharges(const t_topology *top)
190 if (top != NULL && isDynamic() && !hasFlag(efSelection_DynamicMask))
192 computeMassesAndCharges(top, rawPositions_, &posMass_, &posCharge_);
198 SelectionData::updateCoveredFractionForFrame()
200 if (isCoveredFractionDynamic())
202 real cfrac = _gmx_selelem_estimate_coverfrac(rootElement());
203 coveredFraction_ = cfrac;
204 averageCoveredFraction_ += cfrac;
210 SelectionData::computeAverageCoveredFraction(int nframes)
212 if (isCoveredFractionDynamic() && nframes > 0)
214 averageCoveredFraction_ /= nframes;
220 SelectionData::restoreOriginalPositions(const t_topology *top)
224 gmx_ana_pos_t &p = rawPositions_;
225 gmx_ana_index_copy(p.g, rootElement().v.u.g, false);
226 gmx_ana_indexmap_update(&p.m, p.g, hasFlag(gmx::efSelection_DynamicMask));
228 refreshMassesAndCharges(top);
232 } // namespace internal
236 Selection::printInfo(FILE *fp) const
238 fprintf(fp, "\"%s\" (%d position%s, %d atom%s%s)", name(),
239 posCount(), posCount() == 1 ? "" : "s",
240 atomCount(), atomCount() == 1 ? "" : "s",
241 isDynamic() ? ", dynamic" : "");
247 Selection::printDebugInfo(FILE *fp, int nmaxind) const
249 const gmx_ana_pos_t &p = data().rawPositions_;
253 fprintf(fp, " Group ");
254 gmx_ana_index_dump(fp, p.g, nmaxind);
256 fprintf(fp, " Block (size=%d):", p.m.mapb.nr);
259 fprintf(fp, " (null)");
264 if (nmaxind >= 0 && n > nmaxind)
268 for (int i = 0; i <= n; ++i)
270 fprintf(fp, " %d", p.m.mapb.index[i]);
280 if (nmaxind >= 0 && n > nmaxind)
284 fprintf(fp, " RefId:");
287 fprintf(fp, " (null)");
291 for (int i = 0; i < n; ++i)
293 fprintf(fp, " %d", p.m.refid[i]);
302 fprintf(fp, " MapId:");
305 fprintf(fp, " (null)");
309 for (int i = 0; i < n; ++i)
311 fprintf(fp, " %d", p.m.mapid[i]);