Same as AtomRDF but for molecules. More...

#include <analysis.h>

Inheritance diagram for Faunus::analysis::MoleculeRDF:

Collaboration diagram for Faunus::analysis::MoleculeRDF:

Public Member Functions
	MoleculeRDF (const json &j, const Space &spc)

Public Member Functions inherited from Faunus::analysis::PairFunction
	PairFunction (const Space &spc, const json &j, std::string_view name)

Public Member Functions inherited from Faunus::analysis::Analysis
void	to_json (json &j) const
	JSON report w. statistics, output etc.

void	from_json (const json &j)
	configure from json object

void	to_disk ()
	Save data to disk (if defined) More...

void	sample ()
	Increase step count and sample. More...

int	getNumberOfSteps () const
	Number of steps.

	Analysis (const Space &spc, std::string_view name)

	Analysis (const Space &spc, std::string_view name, int sample_interval, int number_of_skipped_steps)

Additional Inherited Members
Public Attributes inherited from Faunus::analysis::Analysis
const std::string	name
	descriptive name

std::string	cite
	url, doi etc. describing the analysis

Protected Types inherited from Faunus::analysis::PairFunction
using	index_type = size_t

Protected Attributes inherited from Faunus::analysis::PairFunction
int	dimensions = 3
	dimensions to use when normalizing

index_type	id1 = 0
	molecule or atom id

index_type	id2 = 0
	molecule or atom id

double	dr = 0
	distance resolution

std::string	name1
	atom or molecule

std::string	name2
	atom or molecule name

std::string	file
	output filename

Equidistant2DTable< double, double >	histogram
	distance histogram

Average< double >	mean_volume
	average volume (angstrom^3)

Eigen::Vector3i	slicedir = {0, 0, 0}

double	thickness = 0

Protected Attributes inherited from Faunus::analysis::Analysis
const Space &	spc
	Instance of Space to analyse.

int	sample_interval = 0
	Steps in between each sample point (do not modify)

int	number_of_samples = 0
	counter for number of samples

Detailed Description

Same as AtomRDF but for molecules.

Identical input

The documentation for this class was generated from the following files:

Public Member Functions