3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
10 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
11 * Copyright (c) 2001-2009, The GROMACS development team,
12 * check out http://www.gromacs.org for more information.
14 * This program is free software; you can redistribute it and/or
15 * modify it under the terms of the GNU General Public License
16 * as published by the Free Software Foundation; either version 2
17 * of the License, or (at your option) any later version.
19 * If you want to redistribute modifications, please consider that
20 * scientific software is very special. Version control is crucial -
21 * bugs must be traceable. We will be happy to consider code for
22 * inclusion in the official distribution, but derived work must not
23 * be called official GROMACS. Details are found in the README & COPYING
24 * files - if they are missing, get the official version at www.gromacs.org.
26 * To help us fund GROMACS development, we humbly ask that you cite
27 * the papers on the package - you can find them in the top README file.
29 * For more info, check our website at http://www.gromacs.org
33 * Declares trajectory analysis module for basic selection information.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_trajectoryanalysis
38 #ifndef GMX_TRAJECTORYANALYSIS_MODULES_SELECT_H
39 #define GMX_TRAJECTORYANALYSIS_MODULES_SELECT_H
44 #include "../analysismodule.h"
45 #include "gromacs/analysisdata/analysisdata.h"
46 #include "gromacs/options/options.h"
51 class AnalysisDataPlotModule;
54 namespace analysismodules
57 class Select : public TrajectoryAnalysisModule
63 static TrajectoryAnalysisModule *create();
65 virtual Options *initOptions(TrajectoryAnalysisSettings *settings);
66 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
67 const TopologyInformation &top);
69 virtual TrajectoryAnalysisModuleData *startFrames(
70 const AnalysisDataParallelOptions &opt,
71 const SelectionCollection &selections);
72 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
73 TrajectoryAnalysisModuleData *pdata);
75 virtual void finishAnalysis(int nframes);
76 virtual void writeOutput();
82 std::vector<Selection *> _sel;
93 std::string _resNumberType;
101 std::vector<std::string> _modnames;
104 } // namespace analysismodules