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37 * Declares gmx::TrajectoryAnalysisRunnerCommon.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #ifndef GMX_TRAJECTORYANALYSIS_RUNNERCOMMON_H
43 #define GMX_TRAJECTORYANALYSIS_RUNNERCOMMON_H
45 #include "gromacs/fileio/trx.h"
46 #include "gromacs/utility/common.h"
52 class SelectionCollection;
53 class TopologyInformation;
54 class TrajectoryAnalysisSettings;
58 * Implements common trajectory analysis runner functionality.
60 * As there is currently only one runner (TrajectoryAnalysisCommandLineRunner),
61 * the division of responsibilities is not yet very clear.
63 * \ingroup module_trajectoryanalysis
65 class TrajectoryAnalysisRunnerCommon
69 * Initializes a new runner helper.
71 * \param settings Settings object to use.
73 explicit TrajectoryAnalysisRunnerCommon(TrajectoryAnalysisSettings *settings);
74 ~TrajectoryAnalysisRunnerCommon();
77 * Initializes common options for trajectory analysis.
79 * \param[in,out] options Options object to add the options to.
81 void initOptions(Options *options);
82 //! Scales time option values according to the time unit set.
83 void scaleTimeOptions(Options *options);
85 * Processes common option values after they have been parsed.
87 * \param[in,out] options Options object in which options are stored.
89 void optionsFinished(Options *options);
90 //! Initialize index groups for selections.
91 void initIndexGroups(SelectionCollection *selections,
93 //! Free memory allocated for index groups.
94 void doneIndexGroups(SelectionCollection *selections);
95 //! Load topology information if provided and/or required.
96 void initTopology(SelectionCollection *selections);
98 * Reads the first frame from the trajectory.
100 * After this call, frame() returns the first frame.
102 void initFirstFrame();
104 * Reads the next frame from the trajectory.
106 * \returns false if there were no more frames.
108 * After this call, frame() returns the newly loaded frame.
110 bool readNextFrame();
112 * Performs common initialization for the currently loaded frame.
114 * Currently, makes molecules whole if requested.
118 //! Returns true if input data comes from a trajectory.
119 bool hasTrajectory() const;
120 //! Returns the topology information object.
121 const TopologyInformation &topologyInformation() const;
122 //! Returns the currently loaded frame.
123 t_trxframe &frame() const;
128 PrivateImplPointer<Impl> impl_;