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33 * Declares gmx::TrajectoryAnalysisSettings and gmx::TopologyInformation.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
37 * \ingroup module_trajectoryanalysis
39 #ifndef GMX_TRAJECTORYANALYSIS_ANALYSISSETTINGS_H
40 #define GMX_TRAJECTORYANALYSIS_ANALYSISSETTINGS_H
42 #include "../legacyheaders/typedefs.h"
44 #include "../options/timeunitmanager.h"
49 class AnalysisDataPlotSettings;
51 class TrajectoryAnalysisRunnerCommon;
54 * Trajectory analysis module configuration object.
56 * This class is used by trajectory analysis modules to inform the caller
57 * about the requirements they have on the input (e.g., whether a topology is
58 * required, or whether PBC removal makes sense). It is also used to pass
59 * similar information back to the analysis module after parsing user input.
61 * Having this functionality as a separate class makes the
62 * TrajectoryAnalysisModule interface much cleaner, and also reduces the need to
63 * change existing code when new options are added.
66 * \ingroup module_trajectoryanalysis
68 class TrajectoryAnalysisSettings
75 * Forces loading of a topology file.
77 * If this flag is not specified, the topology file is loaded only
78 * if it is provided on the command line explicitly.
82 * Requests topology coordinates.
84 * If this flag is specified, the coordinates loaded from the
85 * topology can be accessed, otherwise they are not loaded.
87 * \see TopologyInformation
91 * Disallows the user from changing PBC handling.
93 * If this option is not specified, the analysis module (see
94 * TrajectoryAnalysisModule::analyzeFrame()) may be passed a NULL
95 * PBC structure, and it should be able to handle such a situation.
101 * Disallows the user from changing PBC removal.
105 efNoUserRmPBC = 1<<5,
107 * Requests dumps of parsed and compiled selection trees.
109 * This flag is used by internal debugging tools to request
110 * the selection trees dumping to stderr.
112 efDebugSelection = 1<<16,
115 //! Initializes default settings.
116 TrajectoryAnalysisSettings();
117 ~TrajectoryAnalysisSettings();
119 //! Returns the time unit manager with time unit timeUnit().
120 const TimeUnitManager &timeUnitManager() const;
121 //! Returns the time unit the user has requested.
122 TimeUnit timeUnit() { return timeUnitManager().timeUnit(); }
123 //! Returns common settings for analysis data plot modules.
124 const AnalysisDataPlotSettings &plotSettings() const;
126 //! Returns the currently set flags.
127 unsigned long flags() const;
128 //! Tests whether a flag has been set.
129 bool hasFlag(unsigned long flag) const;
131 * Returns whether PBC should be used.
133 * Returns the value set with setPBC() and/or overridden by the user.
134 * The user-provided value can be accessed in
135 * TrajectoryAnalysisModule::initOptionsDone(), and can be overridden
136 * with a call to setPBC().
140 * Returns whether molecules should be made whole.
142 * See hasPBC() for information on accessing or overriding the
143 * user-provided value.
145 bool hasRmPBC() const;
146 //! Returns the currently set frame flags.
152 * Overrides any earlier set flags.
153 * By default, no flags are set.
155 void setFlags(unsigned long flags);
156 //! Sets or clears an individual flag.
157 void setFlag(unsigned long flag, bool bSet = true);
159 * Sets whether PBC are used.
161 * \param[in] bPBC true if PBC should be used.
163 * If called in TrajectoryAnalysisModule::initOptions(), this function
164 * sets the default for whether PBC are used in the analysis.
165 * If ::efNoUserPBC is not set, a command-line option is provided
166 * for the user to override the default value.
167 * If called later, it overrides the setting provided by the user or an
170 * If this function is not called, the default is to use PBC.
172 * If PBC are not used, the \p pbc pointer passed to
173 * TrajectoryAnalysisModule::analyzeFrame() is NULL.
174 * The value of the flag can also be accessed with hasPBC().
178 void setPBC(bool bPBC);
180 * Sets whether molecules are made whole.
182 * \param[in] bRmPBC true if molecules should be made whole.
184 * If called in TrajectoryAnalysisModule::initOptions(), this function
185 * sets the default for whether molecules are made whole.
186 * If ::efNoUserRmPBC is not set, a command-line option is provided
187 * for the user to override the default value.
188 * If called later, it overrides the setting provided by the user or an
191 * If this function is not called, the default is to make molecules
194 * The main use of this function is to call it with \c false if your
195 * analysis program does not require whole molecules as this can
196 * increase the performance.
197 * In such a case, you can also specify ::efNoUserRmPBC to not to
198 * confuse the user with an option that would only slow the program
201 * \see ::efNoUserRmPBC
203 void setRmPBC(bool bRmPBC);
205 * Sets flags that determine what to read from the trajectory.
207 * \param[in] frflags Flags for what to read from the trajectory file.
209 * If this function is not called, the flags default to TRX_NEED_X.
210 * If the analysis module needs some other information (velocities,
211 * forces), it can call this function to load additional information
212 * from the trajectory.
214 void setFrameFlags(int frflags);
221 // Disallow copy and assign.
222 TrajectoryAnalysisSettings(const TrajectoryAnalysisSettings &);
223 void operator =(const TrajectoryAnalysisSettings &);
225 friend class TrajectoryAnalysisRunnerCommon;
229 * Topology information passed to a trajectory analysis module.
232 * \ingroup module_trajectoryanalysis
234 class TopologyInformation
237 //! Returns true if a topology file was loaded.
238 bool hasTopology() const { return _top != NULL; }
239 //! Returns true if a full topology file was loaded.
240 bool hasFullTopology() const { return _bTop; }
241 //! Returns the loaded topology, or NULL if not loaded.
242 t_topology *topology() const { return _top; }
243 //! Returns the ePBC field from the topology.
244 int ePBC() const { return _ePBC; }
246 * Gets the configuration from the topology.
248 * \param[out] x Topology coordinate pointer to initialize.
249 * (can be NULL, in which case it is not used).
250 * \param[out] box Box size from the topology file
251 * (can be NULL, in which case it is not used).
253 * If TrajectoryAnalysisSettings::efUseTopX has not been specified,
254 * \p x should be NULL.
256 * The pointer returned in \p *x should not be freed.
258 void getTopologyConf(rvec **x, matrix box) const;
261 TopologyInformation();
262 ~TopologyInformation();
264 //! The topology structure, or NULL if no topology loaded.
266 //! true if full tpx file was loaded, false otherwise.
268 //! Coordinates from the topology (can be NULL).
270 //! The box loaded from the topology file.
272 //! The ePBC field loaded from the topology file.
275 // Disallow copy and assign.
276 TopologyInformation(const TopologyInformation &);
277 void operator =(const TopologyInformation &);
279 friend class TrajectoryAnalysisRunnerCommon;