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38 * Declares gmx::AnalysisDataPlotModule for plotting data (into a file).
41 * \ingroup module_analysisdata
42 * \author Teemu Murtola <teemu.murtola@gmail.com>
44 #ifndef GMX_ANALYSISDATA_MODULES_PLOT_H
45 #define GMX_ANALYSISDATA_MODULES_PLOT_H
50 #include "gromacs/analysisdata/datamodule.h"
51 #include "gromacs/options/timeunitmanager.h"
53 enum class XvgFormat : int;
58 class AnalysisDataValue;
59 class IOptionsContainer;
60 class SelectionCollection;
63 * Common settings for data plots.
66 * \ingroup module_analysisdata
68 class AnalysisDataPlotSettings
71 //! Constructs default analysis plot settings.
72 AnalysisDataPlotSettings();
74 //! Returns the selection collection set with setSelectionCollection().
75 const SelectionCollection* selectionCollection() const { return selections_; }
76 //! Returns the time unit set with setTimeUnit().
77 TimeUnit timeUnit() const { return timeUnit_; }
79 * Returns the plot format.
81 XvgFormat plotFormat() const { return plotFormat_; }
84 * Set selection collection to print as comments into the output.
86 * Formatted selection text from all selections in \p selections is
87 * printed as comments in the output file.
88 * If this method is not called, no selection information is written
91 void setSelectionCollection(const SelectionCollection* selections);
93 * Sets the time unit for the plot.
95 * The value is used only if AbstractPlotModule::setXAxisIsTime() is
96 * called, in which case it is used to print the appropriate axis label
97 * and to scale the values.
98 * If not called, the default time unit is ps.
100 void setTimeUnit(TimeUnit timeUnit) { timeUnit_ = timeUnit; }
104 * Adds common options for setting plot options.
106 * \param[in,out] options Options object to which options are added.
108 void initOptions(IOptionsContainer* options);
111 const SelectionCollection* selections_;
113 XvgFormat plotFormat_;
117 * Abstract data module for writing data into a file.
119 * Implements features common to all plotting modules. Subclasses implement
120 * features specific to certain applications (AnalysisDataPlotModule implements
121 * straightforward plotting).
123 * By default, the data is written into an xvgr file, according to the
124 * options read from the AnalysisDataPlotSettings object given to the
126 * For non-xvgr data, it's possible to skip all headers by calling
129 * A single output line corresponds to a single frame. In most cases with
130 * multipoint data, setPlainOutput() should be called since the output does not
131 * make sense as an xvgr file, but this is not enforced.
133 * Multipoint data and multiple data sets are both supported, in which case all
134 * the points are written to the output, in the order in which they are added
137 * \ingroup module_analysisdata
139 class AbstractPlotModule : public AnalysisDataModuleSerial
142 ~AbstractPlotModule() override;
145 * Set common settings for the plotting.
147 void setSettings(const AnalysisDataPlotSettings& settings);
149 * Set the output file name.
151 * If no file name is set (or if \p filename is empty), no output occurs.
153 void setFileName(const std::string& filename);
157 * If \p bPlain is true, no xvgr headers are written to the file.
158 * In this case, only setOmitX(), setXFormat(), and setYFormat()
159 * methods have any effect on the output.
161 void setPlainOutput(bool bPlain);
163 * Plot errors as a separate output column after each value column.
165 void setErrorsAsSeparateColumn(bool bSeparate);
167 * Omit the X coordinates from the output.
169 * This method only makes sense when combined with setPlainOutput().
171 void setOmitX(bool bOmitX);
175 void setTitle(const char* title);
176 //! \copydoc setTitle(const char *)
177 void setTitle(const std::string& title);
181 void setSubtitle(const char* subtitle);
182 //! \copydoc setSubtitle(const char *)
183 void setSubtitle(const std::string& subtitle);
187 void setXLabel(const char* label);
189 * Treat X axis as time.
191 * Sets the label for the axis accordingly and also scales output to
192 * take into account the correct time unit.
194 void setXAxisIsTime();
198 void setYLabel(const char* label);
200 * Add legend from an array of strings.
202 * Multiple calls to setLegend() and/or appendLegend() are added
205 void setLegend(int nsets, const char* const* setname);
207 * Add a legend string for the next data set.
209 * Multiple calls to setLegend() and/or appendLegend() are added
212 void appendLegend(const char* setname);
213 //! \copydoc appendLegend(const char *)
214 void appendLegend(const std::string& setname);
216 * Set field width and precision for X value output.
218 void setXFormat(int width, int precision, char format = 'f');
220 * Set field width and precision for Y value output.
222 void setYFormat(int width, int precision, char format = 'f');
224 int flags() const override;
226 void dataStarted(AbstractAnalysisData* data) override;
227 void frameStarted(const AnalysisDataFrameHeader& header) override;
228 void pointsAdded(const AnalysisDataPointSetRef& points) override = 0;
229 void frameFinished(const AnalysisDataFrameHeader& header) override;
230 void dataFinished() override;
234 AbstractPlotModule();
235 //! Creates AbstractPlotModule and assign common settings.
236 explicit AbstractPlotModule(const AnalysisDataPlotSettings& settings);
238 //! Whether an output file has been opened.
239 bool isFileOpen() const;
241 * Appends a single value to the current output line.
243 * \param[in] value Value to append.
245 * Should be used from pointsAdded() implementations in derived classes
246 * to write out individual y values to the output.
248 * Must not be called if isFileOpen() returns false.
250 void writeValue(const AnalysisDataValue& value) const;
256 std::unique_ptr<Impl> impl_;
261 * Plotting module for straightforward plotting of data.
263 * See AbstractPlotModule for common plotting options.
266 * \ingroup module_analysisdata
268 class AnalysisDataPlotModule : public AbstractPlotModule
271 AnalysisDataPlotModule();
272 //! Creates AnalysisDataPlotModule and assign common settings.
273 explicit AnalysisDataPlotModule(const AnalysisDataPlotSettings& settings);
275 void pointsAdded(const AnalysisDataPointSetRef& points) override;
277 // Copy and assign disallowed by base.
282 * Plotting module specifically for data consisting of vectors.
284 * See AbstractPlotModule for common plotting options.
287 * \ingroup module_analysisdata
289 class AnalysisDataVectorPlotModule : public AbstractPlotModule
292 AnalysisDataVectorPlotModule();
293 //! Creates AnalysisDataVectorPlotModule and assign common settings.
294 explicit AnalysisDataVectorPlotModule(const AnalysisDataPlotSettings& settings);
297 * Set whether to write X component.
299 void setWriteX(bool bWrite);
301 * Set whether to write Y component.
303 void setWriteY(bool bWrite);
305 * Set whether to write Z component.
307 void setWriteZ(bool bWrite);
309 * Set whether to write norm of the vector.
311 void setWriteNorm(bool bWrite);
313 * Set mask for what to write.
315 void setWriteMask(const bool bWrite[4]);
317 void pointsAdded(const AnalysisDataPointSetRef& points) override;
322 // Copy and assign disallowed by base.
325 //! Smart pointer to manage an AnalysisDataPlotModule object.
326 typedef std::shared_ptr<AnalysisDataPlotModule> AnalysisDataPlotModulePointer;
327 //! Smart pointer to manage an AnalysisDataVectorPlotModule object.
328 typedef std::shared_ptr<AnalysisDataVectorPlotModule> AnalysisDataVectorPlotModulePointer;