2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
37 * Declares private implementation class for gmx::SelectionCollection.
39 * This header also defines ::gmx_ana_selcollection_t, which is used in the old
40 * C code for handling selection collections.
42 * \author Teemu Murtola <teemu.murtola@gmail.com>
43 * \ingroup module_selection
45 #ifndef GMX_SELECTION_SELECTIONCOLLECTION_IMPL_H
46 #define GMX_SELECTION_SELECTIONCOLLECTION_IMPL_H
51 #include <boost/scoped_ptr.hpp>
53 #include "../onlinehelp/helptopicinterface.h"
54 #include "../utility/uniqueptr.h"
55 #include "indexutil.h"
57 #include "selection.h" // For gmx::SelectionList
58 #include "selectioncollection.h"
61 struct gmx_sel_mempool_t;
69 //! Smart pointer for managing an internal selection data object.
70 typedef gmx_unique_ptr<internal::SelectionData>::type SelectionDataPointer;
71 //! Container for storing a list of selections internally.
72 typedef std::vector<SelectionDataPointer> SelectionDataList;
74 class SelectionParserSymbolTable;
79 * Information for a collection of selections.
81 * \ingroup module_selection
83 struct gmx_ana_selcollection_t
85 //! Position calculation collection used for selection position evaluation.
86 gmx::PositionCalculationCollection pcc;
87 //! Root of the selection element tree.
88 gmx::SelectionTreeElementPointer root;
90 * Array of compiled selections.
92 * Has the responsibility of managing the memory for the contained objects,
93 * but note that gmx::Selection instances also hold pointers to the
96 gmx::SelectionDataList sel;
97 /** Number of variables defined. */
99 /** Selection strings for variables. */
102 /** Topology for the collection. */
104 /** Index group that contains all the atoms. */
105 gmx_ana_index_t gall;
106 /** Memory pool used for selection evaluation. */
107 gmx_sel_mempool_t *mempool;
108 //! Parser symbol table.
109 boost::scoped_ptr<gmx::SelectionParserSymbolTable> symtab;
110 //! Root of help topic tree (NULL is no help yet requested).
111 gmx::HelpTopicPointer rootHelp;
117 class ExceptionInitializer;
120 * Private implemention class for SelectionCollection.
122 * \ingroup module_selection
124 class SelectionCollection::Impl
128 * Creates a new selection collection.
130 * \throws std::bad_alloc if out of memory.
136 * Clears the symbol table of the selection collection.
140 void clearSymbolTable();
142 * Replace group references by group contents.
144 * \param[in] root Root of selection tree to process.
145 * \param errors Object for reporting any error messages.
146 * \throws std::bad_alloc if out of memory.
148 * Recursively searches the selection tree for unresolved external
149 * references. If one is found, finds the referenced group in
150 * \a grps_ and replaces the reference with a constant element that
151 * contains the atoms from the referenced group. Any failures to
152 * resolve references are reported to \p errors.
154 void resolveExternalGroups(const gmx::SelectionTreeElementPointer &root,
155 ExceptionInitializer *errors);
157 //! Internal data, used for interfacing with old C code.
158 gmx_ana_selcollection_t sc_;
159 //! Default reference position type for selections.
161 //! Default output position type for selections.
163 //! Largest atom index needed by the selections for evaluation.
166 * Debugging level for the collection.
170 * - 1: print selection trees after parsing and compilation
171 * - 2: like 1, also print intermediate compilation trees
172 * - 3: like 1, also print the tree after evaluation
173 * - 4: combine 2 and 3
176 //! Whether setIndexGroups() has been called.
177 bool bExternalGroupsSet_;
178 //! External index groups (can be NULL).
179 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);