gmx::anonymous_namespace{com.cpp} Namespace Reference

Functions
RVec	evaluateShiftToBox (const RVec &position, const matrix box, const PbcType &pbcType, const UnitCellType &unitCellType, const CenteringType &centerType)
	Calculates shift to place COM into a box. More...
RVec	calculateCOM (ArrayRef< const RVec > x, const gmx_moltype_t &moltype, const int atomOffset=0)
	Calculates the COM for each collection of atoms. More...

Function Documentation

RVec gmx::anonymous_namespace{com.cpp}::calculateCOM	(	ArrayRef< const RVec >	x,
		const gmx_moltype_t &	moltype,
		const int	atomOffset = 0
	)

Calculates the COM for each collection of atoms.

Parameters

[in]	x	View on coordinates of the molecule.
[in]	moltype	Which molecule type to calculate for.
[in]	atomOffset	If needed, point from where to count the first atom to process.

Returns

The center of mass for the molecule.

RVec gmx::anonymous_namespace{com.cpp}::evaluateShiftToBox	(	const RVec &	position,
		const matrix	box,
		const PbcType &	pbcType,
		const UnitCellType &	unitCellType,
		const CenteringType &	centerType
	)

Calculates shift to place COM into a box.

Parameters

[in]	position	Unshifted COM position.
[in]	box	The current box to place the COM in.
[in]	pbcType	What kind of box is being used.
[in]	unitCellType	Type of unitcell being used.
[in]	centerType	How things should be centered.

Returns

The shift needed to place the COM into the box.