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33 * Declares private implementation class for gmx::SelectionCollection.
35 * This header also defines ::gmx_ana_selcollection_t, which is used in the old
36 * C code for handling selection collections.
38 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
39 * \ingroup module_selection
41 #ifndef GMX_SELECTION_SELECTIONCOLLECTION_IMPL_H
42 #define GMX_SELECTION_SELECTIONCOLLECTION_IMPL_H
47 #include "../legacyheaders/typedefs.h"
49 #include "../options/options.h"
50 #include "../utility/uniqueptr.h"
51 #include "indexutil.h"
53 #include "selection.h" // For gmx::SelectionList
54 #include "selectioncollection.h"
58 //! Smart pointer for managing an internal selection data object.
59 typedef gmx_unique_ptr<internal::SelectionData>::type SelectionDataPointer;
60 //! Container for storing a list of selections internally.
61 typedef std::vector<SelectionDataPointer> SelectionDataList;
65 * Information for a collection of selections.
67 * \ingroup module_selection
69 struct gmx_ana_selcollection_t
71 /** Root of the selection element tree. */
72 struct t_selelem *root;
74 * Array of compiled selections.
76 * Has the responsibility of managing the memory for the contained objects,
77 * but note that gmx::Selection instances also hold pointers to the
80 gmx::SelectionDataList sel;
81 /** Number of variables defined. */
83 /** Selection strings for variables. */
86 /** Topology for the collection. */
88 /** Index group that contains all the atoms. */
89 struct gmx_ana_index_t gall;
90 /** Position calculation collection used for selection position evaluation. */
91 gmx::PositionCalculationCollection pcc;
92 /** Memory pool used for selection evaluation. */
93 struct gmx_sel_mempool_t *mempool;
94 /** Parser symbol table. */
95 struct gmx_sel_symtab_t *symtab;
101 class MessageStringCollector;
104 * Private implemention class for SelectionCollection.
106 * \ingroup module_selection
108 class SelectionCollection::Impl
112 * Creates a new selection collection.
114 * \throws std::bad_alloc if out of memory.
120 * Clears the symbol table of the selection collection.
124 void clearSymbolTable();
126 * Helper function that runs the parser once the tokenizer has been
129 * \param[in,out] scanner Scanner data structure.
130 * \param[in] maxnr Maximum number of selections to parse
131 * (if -1, parse as many as provided by the user).
132 * \returns Vector of parsed selections.
133 * \throws std::bad_alloc if out of memory.
134 * \throws InvalidInputError if there is a parsing error.
136 * Used internally to implement parseFromStdin(), parseFromFile() and
139 SelectionList runParser(void *scanner, int maxnr);
141 * Replace group references by group contents.
143 * \param[in] root Root of selection tree to process.
144 * \param errors Object for reporting any error messages.
146 * Recursively searches the selection tree for unresolved external
147 * references. If one is found, finds the referenced group in
148 * \a _grps and replaces the reference with a constant element that
149 * contains the atoms from the referenced group. Any failures to
150 * resolve references are reported to \p errors.
152 * Does not throw currently, but this is subject to change when more
153 * underlying code is converted to C++.
155 void resolveExternalGroups(struct t_selelem *root,
156 MessageStringCollector *errors);
158 //! Internal data, used for interfacing with old C code.
159 gmx_ana_selcollection_t _sc;
160 //! Options object for setting global properties on the collection.
162 //! Default reference position type for selections.
164 //! Default output position type for selections.
167 * Debugging level for the collection.
171 * - 1: print selection trees after parsing and compilation
172 * - 2: like 1, also print intermediate compilation trees
173 * - 3: like 1, also print the tree after evaluation
174 * - 4: combine 2 and 3
177 //! Whether setIndexGroups() has been called.
178 bool _bExternalGroupsSet;
179 //! External index groups (can be NULL).
180 gmx_ana_indexgrps_t *_grps;
184 * Implements selection evaluation.
186 * This class is used to implement SelectionCollection::evaluate() and
187 * SelectionCollection::evaluateFinal().
189 * \ingroup module_selection
191 class SelectionEvaluator
194 SelectionEvaluator();
197 * Evaluates selections in a collection.
199 void evaluate(SelectionCollection *sc, t_trxframe *fr, t_pbc *pbc);
201 * Evaluates the final state for dynamic selections.
203 void evaluateFinal(SelectionCollection *sc, int nframes);