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 <cmath>
#include <memory>
#include <sstream>
#include <string>
#include <vector>
#include <franzblau.hpp>
#include <neighbours.hpp>
#include <pntCorrespondence.hpp>
#include <topo_bulk.hpp>

Go to the source code of this file.

Namespaces
namespace	tum3

Functions
int	tum3::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	tum3::buildRefHC (const std::string &fileName)
	Build a reference Hexagonal cage, reading in from a template XYZ file.
Eigen::MatrixXd	tum3::buildRefDDC (const std::string &fileName)
	Build a reference Double-Diamond cage, reading in from a template XYZ file.
int	tum3::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	tum3::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	tum3::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	tum3::averageRMSDatom (std::vector< double > &rmsdPerAtom, std::vector< int > &noOfCommonAtoms)
	Average the RMSD per atom.
std::vector< cage::Cage >	tum3::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	tum3::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 >	tum3::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.

Detailed Description

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

Definition in file bulkTUM.hpp.