tum3 Namespace Reference

Functions
int	topoUnitMatchingBulk (std::string path, const std::vector< std::vector< int > > &rings, const std::vector< std::vector< int > > &nList, molSys::PointCloud< molSys::Point< double >, double > &yCloud, int firstFrame, bool printClusters, bool onlyTetrahedral, std::string templatePath="templates")
Eigen::MatrixXd	buildRefHC (const std::string &fileName)
	Build a reference Hexagonal cage, reading in from a template XYZ file.
Eigen::MatrixXd	buildRefDDC (const std::string &fileName)
	Build a reference Double-Diamond cage, reading in from a template XYZ file.
int	shapeMatchHC (molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Eigen::MatrixXd &refPoints, cage::Cage cageUnit, const std::vector< std::vector< int > > &rings, const std::vector< std::vector< int > > &nList, std::vector< double > &quat, double &rmsd)
	Shape-matching for a target HC.
int	shapeMatchDDC (molSys::PointCloud< molSys::Point< double >, double > &yCloud, const Eigen::MatrixXd &refPoints, const std::vector< cage::Cage > &cageList, int cageIndex, const std::vector< std::vector< int > > &rings, std::vector< double > &quat, double &rmsd)
	Shape-matching for a target DDC.
int	updateRMSDatom (const std::vector< std::vector< int > > &rings, cage::Cage cageUnit, double rmsd, std::vector< double > &rmsdPerAtom, std::vector< int > &noOfCommonAtoms, const std::vector< cage::iceType > &atomTypes)
int	averageRMSDatom (std::vector< double > &rmsdPerAtom, std::vector< int > &noOfCommonAtoms)
	Average the RMSD per atom.
std::vector< cage::Cage >	topoBulkCriteria (std::string path, const std::vector< std::vector< int > > &rings, const std::vector< std::vector< int > > &nList, molSys::PointCloud< molSys::Point< double >, double > &yCloud, int firstFrame, int &numHC, int &numDDC, std::vector< ring::strucType > &ringType)
int	clusterCages (molSys::PointCloud< molSys::Point< double >, double > &yCloud, std::string path, const std::vector< std::vector< int > > &rings, const std::vector< cage::Cage > &cageList, int numHC, int numDDC)
std::vector< int >	atomsFromCages (const std::vector< std::vector< int > > &rings, const std::vector< cage::Cage > &cageList, const std::vector< int > &clusterCages)
	Gets the atoms in the cages of a given cluster.