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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"
45 #include "../utility/common.h"
50 class AnalysisDataPlotSettings;
52 class TrajectoryAnalysisRunnerCommon;
55 * Trajectory analysis module configuration object.
57 * This class is used by trajectory analysis modules to inform the caller
58 * about the requirements they have on the input (e.g., whether a topology is
59 * required, or whether PBC removal makes sense). It is also used to pass
60 * similar information back to the analysis module after parsing user input.
62 * Having this functionality as a separate class makes the
63 * TrajectoryAnalysisModule interface much cleaner, and also reduces the need to
64 * change existing code when new options are added.
67 * \ingroup module_trajectoryanalysis
69 class TrajectoryAnalysisSettings
76 * Forces loading of a topology file.
78 * If this flag is not specified, the topology file is loaded only
79 * if it is provided on the command line explicitly.
83 * Requests topology coordinates.
85 * If this flag is specified, the coordinates loaded from the
86 * topology can be accessed, otherwise they are not loaded.
88 * \see TopologyInformation
92 * Disallows the user from changing PBC handling.
94 * If this option is not specified, the analysis module (see
95 * TrajectoryAnalysisModule::analyzeFrame()) may be passed a NULL
96 * PBC structure, and it should be able to handle such a situation.
102 * Disallows the user from changing PBC removal.
106 efNoUserRmPBC = 1<<5,
108 * Requests dumps of parsed and compiled selection trees.
110 * This flag is used by internal debugging tools to request
111 * the selection trees dumping to stderr.
113 efDebugSelection = 1<<16,
116 //! Initializes default settings.
117 TrajectoryAnalysisSettings();
118 ~TrajectoryAnalysisSettings();
120 //! Returns the time unit manager with time unit timeUnit().
121 const TimeUnitManager &timeUnitManager() const;
122 //! Returns the time unit the user has requested.
123 TimeUnit timeUnit() { return timeUnitManager().timeUnit(); }
124 //! Returns common settings for analysis data plot modules.
125 const AnalysisDataPlotSettings &plotSettings() const;
127 //! Returns the currently set flags.
128 unsigned long flags() const;
129 //! Tests whether a flag has been set.
130 bool hasFlag(unsigned long flag) const;
132 * Returns whether PBC should be used.
134 * Returns the value set with setPBC() and/or overridden by the user.
135 * The user-provided value can be accessed in
136 * TrajectoryAnalysisModule::initOptionsDone(), and can be overridden
137 * with a call to setPBC().
141 * Returns whether molecules should be made whole.
143 * See hasPBC() for information on accessing or overriding the
144 * user-provided value.
146 bool hasRmPBC() const;
147 //! Returns the currently set frame flags.
153 * Overrides any earlier set flags.
154 * By default, no flags are set.
156 void setFlags(unsigned long flags);
157 //! Sets or clears an individual flag.
158 void setFlag(unsigned long flag, bool bSet = true);
160 * Sets whether PBC are used.
162 * \param[in] bPBC true if PBC should be used.
164 * If called in TrajectoryAnalysisModule::initOptions(), this function
165 * sets the default for whether PBC are used in the analysis.
166 * If ::efNoUserPBC is not set, a command-line option is provided
167 * for the user to override the default value.
168 * If called later, it overrides the setting provided by the user or an
171 * If this function is not called, the default is to use PBC.
173 * If PBC are not used, the \p pbc pointer passed to
174 * TrajectoryAnalysisModule::analyzeFrame() is NULL.
175 * The value of the flag can also be accessed with hasPBC().
179 void setPBC(bool bPBC);
181 * Sets whether molecules are made whole.
183 * \param[in] bRmPBC true if molecules should be made whole.
185 * If called in TrajectoryAnalysisModule::initOptions(), this function
186 * sets the default for whether molecules are made whole.
187 * If ::efNoUserRmPBC is not set, a command-line option is provided
188 * for the user to override the default value.
189 * If called later, it overrides the setting provided by the user or an
192 * If this function is not called, the default is to make molecules
195 * The main use of this function is to call it with \c false if your
196 * analysis program does not require whole molecules as this can
197 * increase the performance.
198 * In such a case, you can also specify ::efNoUserRmPBC to not to
199 * confuse the user with an option that would only slow the program
202 * \see ::efNoUserRmPBC
204 void setRmPBC(bool bRmPBC);
206 * Sets flags that determine what to read from the trajectory.
208 * \param[in] frflags Flags for what to read from the trajectory file.
210 * If this function is not called, the flags default to TRX_NEED_X.
211 * If the analysis module needs some other information (velocities,
212 * forces), it can call this function to load additional information
213 * from the trajectory.
215 void setFrameFlags(int frflags);
220 PrivateImplPointer<Impl> _impl;
222 friend class TrajectoryAnalysisRunnerCommon;
226 * Topology information passed to a trajectory analysis module.
229 * \ingroup module_trajectoryanalysis
231 class TopologyInformation
234 //! Returns true if a topology file was loaded.
235 bool hasTopology() const { return _top != NULL; }
236 //! Returns true if a full topology file was loaded.
237 bool hasFullTopology() const { return _bTop; }
238 //! Returns the loaded topology, or NULL if not loaded.
239 t_topology *topology() const { return _top; }
240 //! Returns the ePBC field from the topology.
241 int ePBC() const { return _ePBC; }
243 * Gets the configuration from the topology.
245 * \param[out] x Topology coordinate pointer to initialize.
246 * (can be NULL, in which case it is not used).
247 * \param[out] box Box size from the topology file
248 * (can be NULL, in which case it is not used).
250 * If TrajectoryAnalysisSettings::efUseTopX has not been specified,
251 * \p x should be NULL.
253 * The pointer returned in \p *x should not be freed.
255 void getTopologyConf(rvec **x, matrix box) const;
258 TopologyInformation();
259 ~TopologyInformation();
261 //! The topology structure, or NULL if no topology loaded.
263 //! true if full tpx file was loaded, false otherwise.
265 //! Coordinates from the topology (can be NULL).
267 //! The box loaded from the topology file.
269 //! The ePBC field loaded from the topology file.
272 GMX_DISALLOW_COPY_AND_ASSIGN(TopologyInformation);
274 friend class TrajectoryAnalysisRunnerCommon;