Base class for perturbation analysis. More...

#include <analysis.h>

Inheritance diagram for Faunus::analysis::PerturbationAnalysis:

Collaboration diagram for Faunus::analysis::PerturbationAnalysis:

Protected Member Functions
bool	collectWidomAverage (double energy_change)
	add to exp(-du/kT) incl. safety checks

	PerturbationAnalysis (const std::string &name, Energy::EnergyTerm &pot, Space &spc, const std::string &filename=""s)

double	meanFreeEnergy () const
	Average perturbation free energy, `-ln(<exp(-du/kT)>)`

Protected Attributes
Space &	mutable_space
	This reference to space can be changed.

Energy::EnergyTerm &	pot

std::string	filename
	output filename (optional)

std::unique_ptr< std::ostream >	stream = nullptr
	output file stream if filename given

Change	change
	Change object to describe perturbation.

Average< double >	mean_exponentiated_energy_change
	< exp(-du/kT) >

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

Additional Inherited Members
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)

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

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

Detailed Description

Base class for perturbation analysis.

This class provides basic data and functions to support Widom Particle Insertion, Virtual Volume Move etc. If a non-empty filename is given, a (compressed) output file used for streaming will be opened.

Note: Constructor throws if non-empty filename cannot to opened for writing

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

src/analysis.h
src/analysis.cpp

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description