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37 * Declares gmx::SelectionOption and gmx::SelectionOptionInfo.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_selection
43 #ifndef GMX_SELECTION_SELECTIONOPTION_H
44 #define GMX_SELECTION_SELECTIONOPTION_H
46 #include "gromacs/options/abstractoption.h"
47 #include "gromacs/selection/selection.h"
49 #include "selectionenums.h"
54 class SelectionOptionInfo;
55 class SelectionOptionManager;
56 class SelectionOptionStorage;
59 * Specifies an option that provides selection(s).
61 * Public methods in this class do not throw.
63 * To use options of this type, SelectionOptionManager must first be added to
64 * the Options collection. For trajectory analysis tools, the framework takes
68 * Support for specifying that an option accepts, e.g., two to four selections.
69 * Currently, only a fixed count or any number of selections is possible.
71 * In addition to allowing this in OptionTemplate, also SelectionOptionManager
72 * needs to be updated.
76 * \ingroup module_selection
78 class SelectionOption : public OptionTemplate<Selection, SelectionOption>
81 //! OptionInfo subclass corresponding to this option type.
82 typedef SelectionOptionInfo InfoType;
84 //! Initializes an option with the given name.
85 explicit SelectionOption(const char* name) :
88 selectionFlags_(efSelection_DisallowEmpty)
93 * Request velocity evaluation for output positions.
95 * \see Selection::setEvaluateVelocities()
97 MyClass& evaluateVelocities()
99 selectionFlags_.set(efSelection_EvaluateVelocities);
103 * Request force evaluation for output positions.
105 * \see Selection::setEvaluateForces()
107 MyClass& evaluateForces()
109 selectionFlags_.set(efSelection_EvaluateForces);
113 * Only accept selections that evaluate to atom positions.
117 selectionFlags_.set(efSelection_OnlyAtoms);
121 * Only accept selections that evaluate to atom positions in sorted order.
123 MyClass& onlySortedAtoms()
125 selectionFlags_.set(efSelection_OnlyAtoms);
126 selectionFlags_.set(efSelection_OnlySorted);
130 * Only accept static selections for this option.
132 MyClass& onlyStatic()
134 selectionFlags_.set(efSelection_OnlyStatic);
138 * Handle dynamic selections for this option with position masks.
141 * \see SelectionPosition::selected()
143 MyClass& dynamicMask()
145 selectionFlags_.set(efSelection_DynamicMask);
149 * Allow specifying an unconditionally empty selection for this option.
151 * If this option is not set, selections that are unconditionally empty
152 * (i.e., can never match any atoms) result in errors.
153 * Note that even without this option, it is still possible that a
154 * dynamic selection evaluates to zero atoms for some frames.
156 MyClass& allowEmpty()
158 selectionFlags_.clear(efSelection_DisallowEmpty);
163 * Sets default selection text for the option.
165 * If the option is not set by the user, the provided text is parsed as
166 * the value of the selection.
168 MyClass& defaultSelectionText(const char* text)
175 // Disable possibility to allow multiple occurrences, since it isn't
177 using MyBase::allowMultiple;
178 // Disable default value because it is impossible to provide a
180 using MyBase::defaultValue;
181 using MyBase::defaultValueIfSet;
183 AbstractOptionStorage* createStorage(const OptionManagerContainer& managers) const override;
185 const char* defaultText_;
186 SelectionFlags selectionFlags_;
189 * Needed to initialize SelectionOptionStorage from this class without
190 * otherwise unnecessary accessors.
192 friend class SelectionOptionStorage;
196 * Wrapper class for accessing and modifying selection option information.
198 * Allows changes to a selection option after creation.
200 * This class provides the necessary interface for changing, e.g., the number
201 * of allowed selections for a selection option after the option has been
202 * created with Options::addOption(). This is needed if the number or other
203 * flags are only known after other options have been parsed. The main
204 * advantage of this class over custom checks is that if used before
205 * interactive selection prompt, the interactive prompt is updated accordingly.
207 * When using this class, the option should be initially created with the most
208 * permissive flags, and this class should be used to place restrictions where
209 * appropriate. Otherwise, values that are provided before adjustments will
210 * need to follow the more strict checks. In most cases in trajectory analysis
211 * (which is the main use case for selection options), the adjustments should
212 * be done in TrajectoryAnalysisModule::optionsFinished() for them to take
213 * place before interactive selection prompts.
215 * An instance of this class for a selection option can be obtained with
216 * SelectionOption::getAdjuster() when the option is created.
221 Options options("example", "Example options");
222 SelectionOptionInfo *info;
223 info = options.addOption(SelectionOption("sel").storeVector(&sel)
225 // < ... assign values to options ...>
228 // Put limitations on the selections based on the condition,
229 // which can depend on other option values.
230 // Throws if input given so far violates the limitations.
231 info->setValueCount(2);
232 info->setOnlyStatic(true);
237 * \ingroup module_selection
239 class SelectionOptionInfo : public OptionInfo
243 * Creates option info object for given storage object.
247 explicit SelectionOptionInfo(SelectionOptionStorage* option);
250 * Sets the number of selections allowed for the option.
252 * \param[in] count Number of allowed selections.
253 * \throws std::bad_alloc if out of memory.
254 * \throws InvalidInputError if values have already been provided
255 * and their count does not match.
257 void setValueCount(int count);
260 * Sets whether this option evaluates velocities for positions.
262 * \param[in] bEnabled If true, velocities are evaluated.
266 * \see Selection::setEvaluateVelocities()
268 void setEvaluateVelocities(bool bEnabled);
270 * Sets whether this option evaluates forces for positions.
272 * \param[in] bEnabled If true, forces are evaluated.
276 * \see Selection::setEvaluateForces()
278 void setEvaluateForces(bool bEnabled);
280 * Sets whether this option accepts positions that come from multiple
283 * \param[in] bEnabled If true, the option accepts only positions that
284 * evaluate to atom positions.
286 * \see SelectionOption::onlyAtoms()
288 void setOnlyAtoms(bool bEnabled);
290 * Sets whether this option accepts dynamic selections.
292 * \param[in] bEnabled If true, the option accepts only static
294 * \throws std::bad_alloc if out of memory.
295 * \throws InvalidInputError if dynamic selections have already been
298 * Strong exception safety guarantee.
300 * \see SelectionOption::onlyStatic()
302 void setOnlyStatic(bool bEnabled);
304 * Sets whether this option uses position masks for dynamic selections.
306 * \param[in] bEnabled If true, the position masks are used.
310 * \see SelectionOption::dynamicMask()
312 void setDynamicMask(bool bEnabled);
315 SelectionOptionStorage& option();
316 const SelectionOptionStorage& option() const;