Faunus::analysis::VirtualTranslate Class Reference

Virtual translation move to calculate force. More...

#include <analysis.h>

Inheritance diagram for Faunus::analysis::VirtualTranslate:

Collaboration diagram for Faunus::analysis::VirtualTranslate:

Public Member Functions
	VirtualTranslate (const json &j, Space &spc, Energy::EnergyTerm &pot)
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 Member Functions inherited from Faunus::analysis::PerturbationAnalysis
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 inherited from Faunus::analysis::PerturbationAnalysis
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

Detailed Description

Virtual translation move to calculate force.

Displace a single molecule of molid with dL in the direction dir and measure the free energy of the process using dA=-kT*ln<exp(-dU)> and the resulting force, -dA/dL

Todo:

Does this work with Ewald summation? k-vectors must be refreshed.

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

• src/analysis.h
• src/analysis.cpp