topoparam Namespace Reference

Functions
double	normHeightPercent (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, int nPrisms, double avgPrismHeight)
std::vector< double >	calcCoverageArea (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< std::vector< int > > &rings, double sheetArea)
std::vector< double >	projAreaSingleRing (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &ring)
	Calculates the projected area on the XY, YZ and XZ planes.

Function Documentation

calcCoverageArea()

std::vector< double > topoparam::calcCoverageArea	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< std::vector< int > > &	rings,
		double	sheetArea )

Calculates the coverage area%, an area-based measure of relative proportion of monolayer ices.

normHeightPercent()

double topoparam::normHeightPercent	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		int	nPrisms,
		double	avgPrismHeight )

Calculates the height%, an average measure of filled volume. The average height of a prism can be taken to be 2.75-2.85 Angstrom. (Koga et. al., 2001)

projAreaSingleRing()

std::vector< double > topoparam::projAreaSingleRing	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	ring )

Calculates the projected area on the XY, YZ and XZ planes.