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37 * Implements classes in selection.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "selection.h"
48 #include "gromacs/selection/nbsearch.h"
49 #include "gromacs/topology/mtop_lookup.h"
50 #include "gromacs/topology/topology.h"
51 #include "gromacs/utility/exceptions.h"
52 #include "gromacs/utility/gmxassert.h"
53 #include "gromacs/utility/stringutil.h"
54 #include "gromacs/utility/textwriter.h"
66 /********************************************************************
70 SelectionData::SelectionData(SelectionTreeElement* elem, const char* selstr) :
72 selectionText_(selstr),
74 coveredFractionType_(CFRAC_NONE),
75 coveredFraction_(1.0),
76 averageCoveredFraction_(1.0),
78 bDynamicCoveredFraction_(false)
80 if (elem->child->type == SEL_CONST)
82 // TODO: This is not exception-safe if any called function throws.
83 gmx_ana_pos_copy(&rawPositions_, elem->child->v.u.p, true);
87 SelectionTreeElementPointer child = elem->child;
88 child->flags &= ~SEL_ALLOCVAL;
89 _gmx_selvalue_setstore(&child->v, &rawPositions_);
90 /* We should also skip any modifiers to determine the dynamic
92 while (child->type == SEL_MODIFIER)
99 if (child->type == SEL_SUBEXPRREF)
101 child = child->child;
102 /* Because most subexpression elements are created
103 * during compilation, we need to check for them
106 if (child->type == SEL_SUBEXPR)
108 child = child->child;
114 /* For variable references, we should skip the
115 * SEL_SUBEXPRREF and SEL_SUBEXPR elements. */
116 if (child->type == SEL_SUBEXPRREF)
118 child = child->child->child;
120 bDynamic_ = ((child->child->flags & SEL_DYNAMIC) != 0);
123 initCoveredFraction(CFRAC_NONE);
127 SelectionData::~SelectionData() {}
130 bool SelectionData::initCoveredFraction(e_coverfrac_t type)
132 coveredFractionType_ = type;
133 if (type == CFRAC_NONE)
135 bDynamicCoveredFraction_ = false;
137 else if (!_gmx_selelem_can_estimate_cover(rootElement()))
139 coveredFractionType_ = CFRAC_NONE;
140 bDynamicCoveredFraction_ = false;
144 bDynamicCoveredFraction_ = true;
146 coveredFraction_ = bDynamicCoveredFraction_ ? 0.0 : 1.0;
147 averageCoveredFraction_ = coveredFraction_;
148 return type == CFRAC_NONE || coveredFractionType_ != CFRAC_NONE;
155 * Helper function to compute total masses and charges for positions.
157 * \param[in] top Topology to take atom masses from.
158 * \param[in] pos Positions to compute masses and charges for.
159 * \param[out] masses Output masses.
160 * \param[out] charges Output charges.
162 * Does not throw if enough space has been reserved for the output vectors.
164 void computeMassesAndCharges(const gmx_mtop_t* top,
165 const gmx_ana_pos_t& pos,
166 std::vector<real>* masses,
167 std::vector<real>* charges)
169 GMX_ASSERT(top != nullptr, "Should not have been called with NULL topology");
173 for (int b = 0; b < pos.count(); ++b)
177 for (int i = pos.m.mapb.index[b]; i < pos.m.mapb.index[b + 1]; ++i)
179 const int index = pos.m.mapb.a[i];
180 const t_atom& atom = mtopGetAtomParameters(top, index, &molb);
184 masses->push_back(mass);
185 charges->push_back(charge);
191 bool SelectionData::hasSortedAtomIndices() const
194 gmx_ana_index_set(&g, rawPositions_.m.mapb.nra, rawPositions_.m.mapb.a, -1);
195 return gmx_ana_index_check_sorted(&g);
198 void SelectionData::refreshName()
200 rootElement_.fillNameIfMissing(selectionText_.c_str());
201 name_ = rootElement_.name();
204 void SelectionData::initializeMassesAndCharges(const gmx_mtop_t* top)
206 GMX_ASSERT(posMass_.empty() && posCharge_.empty(), "Should not be called more than once");
207 posMass_.reserve(posCount());
208 posCharge_.reserve(posCount());
211 posMass_.resize(posCount(), 1.0);
212 posCharge_.resize(posCount(), 0.0);
216 computeMassesAndCharges(top, rawPositions_, &posMass_, &posCharge_);
221 void SelectionData::refreshMassesAndCharges(const gmx_mtop_t* top)
223 if (top != nullptr && isDynamic() && !hasFlag(efSelection_DynamicMask))
225 computeMassesAndCharges(top, rawPositions_, &posMass_, &posCharge_);
230 void SelectionData::updateCoveredFractionForFrame()
232 if (isCoveredFractionDynamic())
234 real cfrac = _gmx_selelem_estimate_coverfrac(rootElement());
235 coveredFraction_ = cfrac;
236 averageCoveredFraction_ += cfrac;
241 void SelectionData::computeAverageCoveredFraction(int nframes)
243 if (isCoveredFractionDynamic() && nframes > 0)
245 averageCoveredFraction_ /= nframes;
250 void SelectionData::restoreOriginalPositions(const gmx_mtop_t* top)
254 gmx_ana_pos_t& p = rawPositions_;
255 gmx_ana_indexmap_update(&p.m, rootElement().v.u.g, hasFlag(gmx::efSelection_DynamicMask));
256 refreshMassesAndCharges(top);
260 } // namespace internal
262 /********************************************************************
266 Selection::operator AnalysisNeighborhoodPositions() const
268 AnalysisNeighborhoodPositions pos(data().rawPositions_.x, data().rawPositions_.count());
271 pos.exclusionIds(atomIndices());
277 void Selection::setOriginalId(int i, int id)
279 data().rawPositions_.m.mapid[i] = id;
280 data().rawPositions_.m.orgid[i] = id;
284 int Selection::initOriginalIdsToGroup(const gmx_mtop_t* top, e_index_t type)
288 return gmx_ana_indexmap_init_orgid_group(&data().rawPositions_.m, top, type);
290 catch (const InconsistentInputError&)
292 GMX_ASSERT(type == INDEX_RES || type == INDEX_MOL,
293 "Expected that only grouping by residue/molecule would fail");
294 std::string message = formatString(
295 "Cannot group selection '%s' into %s, because some "
296 "positions have atoms from more than one such group.",
297 name(), type == INDEX_MOL ? "molecules" : "residues");
298 GMX_THROW(InconsistentInputError(message));
303 void Selection::printInfo(FILE* fp) const
305 fprintf(fp, "\"%s\" (%d position%s, %d atom%s%s)", name(), posCount(), posCount() == 1 ? "" : "s",
306 atomCount(), atomCount() == 1 ? "" : "s", isDynamic() ? ", dynamic" : "");
311 void Selection::printDebugInfo(FILE* fp, int nmaxind) const
313 const gmx_ana_pos_t& p = data().rawPositions_;
317 fprintf(fp, " Group ");
319 gmx_ana_index_set(&g, p.m.mapb.nra, p.m.mapb.a, 0);
320 TextWriter writer(fp);
321 gmx_ana_index_dump(&writer, &g, nmaxind);
323 fprintf(fp, " Block (size=%d):", p.m.mapb.nr);
326 fprintf(fp, " (null)");
331 if (nmaxind >= 0 && n > nmaxind)
335 for (int i = 0; i <= n; ++i)
337 fprintf(fp, " %d", p.m.mapb.index[i]);
347 if (nmaxind >= 0 && n > nmaxind)
351 fprintf(fp, " RefId:");
354 fprintf(fp, " (null)");
358 for (int i = 0; i < n; ++i)
360 fprintf(fp, " %d", p.m.refid[i]);
369 fprintf(fp, " MapId:");
372 fprintf(fp, " (null)");
376 for (int i = 0; i < n; ++i)
378 fprintf(fp, " %d", p.m.mapid[i]);
389 /********************************************************************
393 SelectionPosition::operator AnalysisNeighborhoodPositions() const
395 AnalysisNeighborhoodPositions pos(sel_->rawPositions_.x, sel_->rawPositions_.count());
396 if (sel_->hasOnlyAtoms())
398 // TODO: Move atomIndices() such that it can be reused here as well.
399 pos.exclusionIds(constArrayRefFromArray<int>(sel_->rawPositions_.m.mapb.a,
400 sel_->rawPositions_.m.mapb.nra));
402 return pos.selectSingleFromArray(i_);