pntToPnt Namespace Reference

Functions
Eigen::MatrixXd	getPointSetRefRing (int n, int axialDim)
Eigen::MatrixXd	createPrismBlock (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Eigen::MatrixXd &refPoints, int ringSize, const std::vector< int > &basal1, const std::vector< int > &basal2)
double	getRadiusFromRings (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2)
double	getAvgHeightPrismBlock (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2)
int	relOrderPrismBlock (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, const std::vector< std::vector< int > > &nList, std::vector< int > &outBasal1, std::vector< int > &outBasal2)
int	relOrderPrismBlock (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, std::vector< int > &outBasal1, std::vector< int > &outBasal2)
Eigen::MatrixXd	fillPointSetPrismRing (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basalRing, int startingIndex)
Eigen::MatrixXd	fillPointSetPrismBlock (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, int startingIndex)
Eigen::MatrixXd	getPointSetCage (ring::strucType type)
int	relOrderHC (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, const std::vector< std::vector< int > > &nList, std::vector< int > &matchedBasal1, std::vector< int > &matchedBasal2)
	Matches the order of the basal rings of an HC or a potential HC.
std::vector< int >	relOrderDDC (int index, const std::vector< std::vector< int > > &rings, const std::vector< cage::Cage > &cageList)
	Matches the order of the basal rings of an DDC or a potential HC.
std::vector< int >	relOrderDDC (const std::vector< int > &equatorial, int index, const std::vector< std::vector< int > > &rings, const std::vector< cage::Cage > &cageList)
Eigen::MatrixXd	changeHexCageOrder (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &basal1, const std::vector< int > &basal2, int startingIndex=0)
Eigen::MatrixXd	changeDiaCageOrder (const molSys::PointCloud< molSys::Point< double >, double > &yCloud, const std::vector< int > &ddcOrder, int startingIndex=0)

Function Documentation

changeDiaCageOrder()

Eigen::MatrixXd pntToPnt::changeDiaCageOrder	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	ddcOrder,
		int	startingIndex = 0 )

Fills up an eigen matrix point set using information of the equatorial ring and peripheral rings, embedded in a vector, already filled in relOrderDDC.

changeHexCageOrder()

Eigen::MatrixXd pntToPnt::changeHexCageOrder	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	basal1,
		const std::vector< int > &	basal2,
		int	startingIndex = 0 )

Fills up an eigen matrix point set using the basal rings basal1 and basal2, changing the order of the point set by filling up from the startingIndex (starting from 0 to 5)

createPrismBlock()

Eigen::MatrixXd pntToPnt::createPrismBlock	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const Eigen::MatrixXd &	refPoints,
		int	ringSize,
		const std::vector< int > &	basal1,
		const std::vector< int > &	basal2 )

Creates an eigen matrix for the points of a prism block, constructed from the points of a perfect polygon of radius 1, given the basal rings and axial dimension

fillPointSetPrismBlock()

Eigen::MatrixXd pntToPnt::fillPointSetPrismBlock	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	basal1,
		const std::vector< int > &	basal2,
		int	startingIndex )

Fill up an Eigen matrix of a prism block (two basal rings) from input vectors for the basal rings

fillPointSetPrismRing()

Eigen::MatrixXd pntToPnt::fillPointSetPrismRing	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	basalRing,
		int	startingIndex )

Fill up an Eigen Matrix of a prism basal ring from an input vector of atom indices

getAvgHeightPrismBlock()

double pntToPnt::getAvgHeightPrismBlock	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	basal1,
		const std::vector< int > &	basal2 )

Calculate the average height of the prism block, calculated using the basal rings of the prism and the axial dimension

getPointSetCage()

Eigen::MatrixXd pntToPnt::getPointSetCage

(

ring::strucType

type

)

Fills up an eigen matrix point set a reference ring, which is a regular n-gonal polygon, constructed with radius 1 by default; where n is the number of nodes in the ring

getPointSetRefRing()

Eigen::MatrixXd pntToPnt::getPointSetRefRing	(	int	n,
		int	axialDim )

Fills up an eigen matrix point set a reference ring, which is a regular n-gonal polygon; where n is the number of nodes in the ring

getRadiusFromRings()

double pntToPnt::getRadiusFromRings	(	const molSys::PointCloud< molSys::Point< double >, double > &	yCloud,
		const std::vector< int > &	basal1,
		const std::vector< int > &	basal2 )

Calculate the average radial distance for the basal rings, calculated from the centroid of each basal ring

relOrderDDC() [1/2]

std::vector< int > pntToPnt::relOrderDDC	(	const std::vector< int > &	equatorial,
		int	index,
		const std::vector< std::vector< int > > &	rings,
		const std::vector< cage::Cage > &	cageList )

As relOrderDDC, but deriving the connectivity from an explicit equatorial traversal instead of the stored ring row; passing the reversed traversal yields the mirror correspondence for the shape-matching search

relOrderDDC() [2/2]

std::vector< int > pntToPnt::relOrderDDC	(	int	index,
		const std::vector< std::vector< int > > &	rings,
		const std::vector< cage::Cage > &	cageList )

Matches the order of the basal rings of an DDC or a potential HC.

relOrderHC()

int pntToPnt::relOrderHC ( const molSys::PointCloud< molSys::Point< double >, double > & yCloud, const std::vector< int > & basal1, const std::vector< int > & basal2, const std::vector< std::vector< int > > & nList, std::vector< int > & matchedBasal1, std::vector< int > & matchedBasal2 )

nodiscard

Matches the order of the basal rings of an HC or a potential HC.

relOrderPrismBlock() [1/2]

int pntToPnt::relOrderPrismBlock ( const molSys::PointCloud< molSys::Point< double >, double > & yCloud, const std::vector< int > & basal1, const std::vector< int > & basal2, const std::vector< std::vector< int > > & nList, std::vector< int > & outBasal1, std::vector< int > & outBasal2 )

nodiscard

Get the relative ordering of a pair of basal rings for a deformed prism/perfect prism. Outputs a vector of vectors of indices, such that the first vector is for the first basal ring, and the second vector is for the second basal ring. The input neighbour list is with respect to indices, not IDs

relOrderPrismBlock() [2/2]

int pntToPnt::relOrderPrismBlock ( const molSys::PointCloud< molSys::Point< double >, double > & yCloud, const std::vector< int > & basal1, const std::vector< int > & basal2, std::vector< int > & outBasal1, std::vector< int > & outBasal2 )

nodiscard

Get the relative ordering of a pair of basal rings for a deformed prism/perfect prism. Outputs a vector of vectors of indices, such that the first vector is for the first basal ring, and the second vector is for the second basal ring.