gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator Class Reference

Description

Helper to encapsulate logic for looping over input selections.

This class provides two-dimensional iteration:

• Over angle groups, corresponding to an input selection. If the input selection list contains a single selection, that selection gets used for all angle groups.
• Within a group, over values, each consisting of a fixed number of selection positions. If there is only a single value within a selection, that value is returned over and over again. This transparently provides the semantics of using a single selection/vector to compute angles against multiple selections/vectors as described in the tool help text.

This class isn't perferctly self-contained and requires the caller to know some of the internals to use it properly, but it serves its purpose for this single analysis tool by simplifying the loops. Some methods have also been tailored to allow the caller to use it a bit more easily.

Public Member Functions
	AnglePositionIterator (const SelectionList &selections, int posCountPerValue)
	Creates an iterator to loop over input selection positions. More...
void	nextGroup ()
	Advances the iterator to the next group of angles.
void	nextValue ()
	Advances the iterator to the next angle in the current group.
bool	hasValue () const
	Returns whether this iterator represents any values. More...
bool	hasSingleValue () const
	Returns whether the current selection only contains a single value. More...
bool	isDynamic () const
	Returns whether the current selection is dynamic.
bool	allValuesConsistentlySelected () const
	Returns whether positions in the current value are either all selected or all unselected.
bool	currentValuesSelected () const
	Returns whether positions in the current value are selected. More...
const Selection &	currentSelection () const
	Returns the currently active selection.
SelectionPosition	currentPosition (int i) const
	Returns the ith position for the current value.
void	getCurrentPositions (rvec x[]) const
	Extracts all coordinates corresponding to the current value. More...

Constructor & Destructor Documentation

gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator::AnglePositionIterator ( const SelectionList &  selections, int  posCountPerValue  )

inline

Creates an iterator to loop over input selection positions.

Parameters

[in]	selections	List of selections.
[in]	posCountPerValue	Number of selection positions that constitute a single value for the iteration.

If selections is empty, and/or posCountPerValue is zero, the iterator can still be advanced and hasValue()/hasSingleValue() called, but values cannot be accessed.

Member Function Documentation

bool gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator::currentValuesSelected ( ) const

inline

Returns whether positions in the current value are selected.

Only works reliably if allValuesConsistentlySelected() returns true.

void gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator::getCurrentPositions ( rvec  x[] ) const

inline

Extracts all coordinates corresponding to the current value.

Parameters

[out]

x

Array to which the positions are extracted.

x should contain at minimum the number of positions per value passed to the constructor.

bool gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator::hasSingleValue ( ) const

inline

Returns whether the current selection only contains a single value.

Returns false if hasValue() returns false, which allows cutting some corners in consistency checks.

bool gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator::hasValue ( ) const

inline

Returns whether this iterator represents any values.

If the return value is false, only nextGroup(), nextValue() and hasSingleValue() are allowed to be called.

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The documentation for this class was generated from the following file:

• src/gromacs/trajectoryanalysis/modules/angle.cpp