bulkTUM.hpp File Reference

File containing functions used specific to bulk topological unit matching (TUM) criterion. More...

#include <algorithm>
#include <array>
#include <fstream>
#include <iostream>
#include <iterator>
#include <math.h>
#include <memory>
#include <sstream>
#include <string>
#include <sys/stat.h>
#include <vector>
#include <franzblau.hpp>
#include <neighbours.hpp>
#include <pntCorrespondence.hpp>
#include <topo_bulk.hpp>

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Namespaces
	tum3

Functions
int	tum3::topoUnitMatchingBulk (std::string path, std::vector< std::vector< int >> rings, std::vector< std::vector< int >> nList, molSys::PointCloud< molSys::Point< double >, double > *yCloud, int firstFrame, bool printClusters, bool onlyTetrahedral)
Eigen::MatrixXd	tum3::buildRefHC (std::string fileName)
	Build a reference Hexagonal cage, reading in from a template XYZ file. More...
Eigen::MatrixXd	tum3::buildRefDDC (std::string fileName)
	Build a reference Double-Diamond cage, reading in from a template XYZ file. More...
int	tum3::shapeMatchHC (molSys::PointCloud< molSys::Point< double >, double > *yCloud, const Eigen::MatrixXd &refPoints, cage::Cage cageUnit, std::vector< std::vector< int >> rings, std::vector< std::vector< int >> nList, std::vector< double > *quat, double *rmsd)
	Shape-matching for a target HC. More...
int	tum3::shapeMatchDDC (molSys::PointCloud< molSys::Point< double >, double > *yCloud, const Eigen::MatrixXd &refPoints, std::vector< cage::Cage > cageList, int cageIndex, std::vector< std::vector< int >> rings, std::vector< double > *quat, double *rmsd)
	Shape-matching for a target DDC. More...
int	tum3::updateRMSDatom (std::vector< std::vector< int >> rings, cage::Cage cageUnit, double rmsd, std::vector< double > *rmsdPerAtom, std::vector< int > *noOfCommonAtoms, std::vector< cage::iceType > atomTypes)
int	tum3::averageRMSDatom (std::vector< double > *rmsdPerAtom, std::vector< int > *noOfCommonAtoms)
	Average the RMSD per atom. More...
std::vector< cage::Cage >	tum3::topoBulkCriteria (std::string path, std::vector< std::vector< int >> rings, 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	tum3::clusterCages (molSys::PointCloud< molSys::Point< double >, double > *yCloud, std::string path, std::vector< std::vector< int >> rings, std::vector< cage::Cage > cageList, int numHC, int numDDC)
std::vector< int >	tum3::atomsFromCages (std::vector< std::vector< int >> rings, std::vector< cage::Cage > cageList, std::vector< int > clusterCages)
	Gets the atoms in the cages of a given cluster. More...

Detailed Description

File containing functions used specific to bulk topological unit matching (TUM) criterion.

Definition in file bulkTUM.hpp.