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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 "../onlinehelp/helptopicinterface.h"
50 #include "../options/options.h"
51 #include "../utility/uniqueptr.h"
52 #include "indexutil.h"
54 #include "selection.h" // For gmx::SelectionList
55 #include "selectioncollection.h"
59 //! Smart pointer for managing an internal selection data object.
60 typedef gmx_unique_ptr<internal::SelectionData>::type SelectionDataPointer;
61 //! Container for storing a list of selections internally.
62 typedef std::vector<SelectionDataPointer> SelectionDataList;
66 * Information for a collection of selections.
68 * \ingroup module_selection
70 struct gmx_ana_selcollection_t
72 /** Root of the selection element tree. */
73 struct t_selelem *root;
75 * Array of compiled selections.
77 * Has the responsibility of managing the memory for the contained objects,
78 * but note that gmx::Selection instances also hold pointers to the
81 gmx::SelectionDataList sel;
82 /** Number of variables defined. */
84 /** Selection strings for variables. */
87 /** Topology for the collection. */
89 /** Index group that contains all the atoms. */
90 struct gmx_ana_index_t gall;
91 /** Position calculation collection used for selection position evaluation. */
92 gmx::PositionCalculationCollection pcc;
93 /** Memory pool used for selection evaluation. */
94 struct gmx_sel_mempool_t *mempool;
95 /** Parser symbol table. */
96 struct gmx_sel_symtab_t *symtab;
97 //! Root of help topic tree (NULL is no help yet requested).
98 gmx::HelpTopicPointer rootHelp;
104 class MessageStringCollector;
107 * Private implemention class for SelectionCollection.
109 * \ingroup module_selection
111 class SelectionCollection::Impl
115 * Creates a new selection collection.
117 * \throws std::bad_alloc if out of memory.
123 * Clears the symbol table of the selection collection.
127 void clearSymbolTable();
129 * Helper function that runs the parser once the tokenizer has been
132 * \param[in,out] scanner Scanner data structure.
133 * \param[in] maxnr Maximum number of selections to parse
134 * (if -1, parse as many as provided by the user).
135 * \returns Vector of parsed selections.
136 * \throws std::bad_alloc if out of memory.
137 * \throws InvalidInputError if there is a parsing error.
139 * Used internally to implement parseFromStdin(), parseFromFile() and
142 SelectionList runParser(void *scanner, int maxnr);
144 * Replace group references by group contents.
146 * \param[in] root Root of selection tree to process.
147 * \param errors Object for reporting any error messages.
149 * Recursively searches the selection tree for unresolved external
150 * references. If one is found, finds the referenced group in
151 * \a _grps and replaces the reference with a constant element that
152 * contains the atoms from the referenced group. Any failures to
153 * resolve references are reported to \p errors.
155 * Does not throw currently, but this is subject to change when more
156 * underlying code is converted to C++.
158 void resolveExternalGroups(struct t_selelem *root,
159 MessageStringCollector *errors);
161 //! Internal data, used for interfacing with old C code.
162 gmx_ana_selcollection_t _sc;
163 //! Options object for setting global properties on the collection.
165 //! Default reference position type for selections.
167 //! Default output position type for selections.
170 * Debugging level for the collection.
174 * - 1: print selection trees after parsing and compilation
175 * - 2: like 1, also print intermediate compilation trees
176 * - 3: like 1, also print the tree after evaluation
177 * - 4: combine 2 and 3
180 //! Whether setIndexGroups() has been called.
181 bool _bExternalGroupsSet;
182 //! External index groups (can be NULL).
183 gmx_ana_indexgrps_t *_grps;
187 * Implements selection evaluation.
189 * This class is used to implement SelectionCollection::evaluate() and
190 * SelectionCollection::evaluateFinal().
192 * \ingroup module_selection
194 class SelectionEvaluator
197 SelectionEvaluator();
200 * Evaluates selections in a collection.
202 void evaluate(SelectionCollection *sc, t_trxframe *fr, t_pbc *pbc);
204 * Evaluates the final state for dynamic selections.
206 void evaluateFinal(SelectionCollection *sc, int nframes);