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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"
48 #include "gromacs/selection/selectionenums.h"
53 class SelectionOptionInfo;
54 class SelectionOptionManager;
55 class SelectionOptionStorage;
58 * Specifies an option that provides selection(s).
60 * Public methods in this class do not throw.
62 * To use options of this type, SelectionOptionManager must first be added to
63 * the Options collection. For trajectory analysis tools, the framework takes
67 * Support for specifying that an option accepts, e.g., two to four selections.
68 * Currently, only a fixed count or any number of selections is possible.
70 * In addition to allowing this in OptionTemplate, also SelectionOptionManager
71 * needs to be updated.
75 * \ingroup module_selection
77 class SelectionOption : public OptionTemplate<Selection, SelectionOption>
80 //! OptionInfo subclass corresponding to this option type.
81 typedef SelectionOptionInfo InfoType;
83 //! Initializes an option with the given name.
84 explicit SelectionOption(const char *name)
85 : MyBase(name), defaultText_(""),
86 selectionFlags_(efSelection_DisallowEmpty)
91 * Request velocity evaluation for output positions.
93 * \see Selection::setEvaluateVelocities()
95 MyClass &evaluateVelocities()
96 { selectionFlags_.set(efSelection_EvaluateVelocities); return me(); }
98 * Request force evaluation for output positions.
100 * \see Selection::setEvaluateForces()
102 MyClass &evaluateForces()
103 { selectionFlags_.set(efSelection_EvaluateForces); return me(); }
105 * Only accept selections that evaluate to atom positions.
108 { selectionFlags_.set(efSelection_OnlyAtoms); return me(); }
110 * Only accept selections that evaluate to atom positions in sorted order.
112 MyClass &onlySortedAtoms()
114 selectionFlags_.set(efSelection_OnlyAtoms);
115 selectionFlags_.set(efSelection_OnlySorted);
119 * Only accept static selections for this option.
121 MyClass &onlyStatic()
122 { selectionFlags_.set(efSelection_OnlyStatic); return me(); }
124 * Handle dynamic selections for this option with position masks.
127 * \see SelectionPosition::selected()
129 MyClass &dynamicMask()
130 { selectionFlags_.set(efSelection_DynamicMask); return me(); }
132 * Allow specifying an unconditionally empty selection for this option.
134 * If this option is not set, selections that are unconditionally empty
135 * (i.e., can never match any atoms) result in errors.
136 * Note that even without this option, it is still possible that a
137 * dynamic selection evaluates to zero atoms for some frames.
139 MyClass &allowEmpty()
140 { selectionFlags_.clear(efSelection_DisallowEmpty); return me(); }
143 * Sets default selection text for the option.
145 * If the option is not set by the user, the provided text is parsed as
146 * the value of the selection.
148 MyClass &defaultSelectionText(const char *text)
149 { defaultText_ = text; return me(); }
152 // Disable possibility to allow multiple occurrences, since it isn't
154 using MyBase::allowMultiple;
155 // Disable default value because it is impossible to provide a
157 using MyBase::defaultValue;
158 using MyBase::defaultValueIfSet;
160 virtual AbstractOptionStorage *createStorage(
161 const OptionManagerContainer &managers) const;
163 const char *defaultText_;
164 SelectionFlags selectionFlags_;
167 * Needed to initialize SelectionOptionStorage from this class without
168 * otherwise unnecessary accessors.
170 friend class SelectionOptionStorage;
174 * Wrapper class for accessing and modifying selection option information.
176 * Allows changes to a selection option after creation.
178 * This class provides the necessary interface for changing, e.g., the number
179 * of allowed selections for a selection option after the option has been
180 * created with Options::addOption(). This is needed if the number or other
181 * flags are only known after other options have been parsed. The main
182 * advantage of this class over custom checks is that if used before
183 * interactive selection prompt, the interactive prompt is updated accordingly.
185 * When using this class, the option should be initially created with the most
186 * permissive flags, and this class should be used to place restrictions where
187 * appropriate. Otherwise, values that are provided before adjustments will
188 * need to follow the more strict checks. In most cases in trajectory analysis
189 * (which is the main use case for selection options), the adjustments should
190 * be done in TrajectoryAnalysisModule::optionsFinished() for them to take
191 * place before interactive selection prompts.
193 * An instance of this class for a selection option can be obtained with
194 * SelectionOption::getAdjuster() when the option is created.
199 Options options("example", "Example options");
200 SelectionOptionInfo *info;
201 info = options.addOption(SelectionOption("sel").storeVector(&sel)
203 // < ... assign values to options ...>
206 // Put limitations on the selections based on the condition,
207 // which can depend on other option values.
208 // Throws if input given so far violates the limitations.
209 info->setValueCount(2);
210 info->setOnlyStatic(true);
215 * \ingroup module_selection
217 class SelectionOptionInfo : public OptionInfo
221 * Creates option info object for given storage object.
225 explicit SelectionOptionInfo(SelectionOptionStorage *option);
228 * Sets the number of selections allowed for the option.
230 * \param[in] count Number of allowed selections.
231 * \throws std::bad_alloc if out of memory.
232 * \throws InvalidInputError if values have already been provided
233 * and their count does not match.
235 void setValueCount(int count);
238 * Sets whether this option evaluates velocities for positions.
240 * \param[in] bEnabled If true, velocities are evaluated.
244 * \see Selection::setEvaluateVelocities()
246 void setEvaluateVelocities(bool bEnabled);
248 * Sets whether this option evaluates forces for positions.
250 * \param[in] bEnabled If true, forces are evaluated.
254 * \see Selection::setEvaluateForces()
256 void setEvaluateForces(bool bEnabled);
258 * Sets whether this option accepts positions that come from multiple
261 * \param[in] bEnabled If true, the option accepts only positions that
262 * evaluate to atom positions.
264 * \see SelectionOption::onlyAtoms()
266 void setOnlyAtoms(bool bEnabled);
268 * Sets whether this option accepts dynamic selections.
270 * \param[in] bEnabled If true, the option accepts only static
272 * \throws std::bad_alloc if out of memory.
273 * \throws InvalidInputError if dynamic selections have already been
276 * Strong exception safety guarantee.
278 * \see SelectionOption::onlyStatic()
280 void setOnlyStatic(bool bEnabled);
282 * Sets whether this option uses position masks for dynamic selections.
284 * \param[in] bEnabled If true, the position masks are used.
288 * \see SelectionOption::dynamicMask()
290 void setDynamicMask(bool bEnabled);
293 SelectionOptionStorage &option();
294 const SelectionOptionStorage &option() const;