Helper class for smart MC moves that preferentially samples within Regions. More...

#include <smart_montecarlo.h>

Public Member Functions
	RegionSampler (double outside_acceptance, std::unique_ptr< Region::RegionBase > region)

void	to_json (json &j) const
	Serialise to json.

template<GroupOrParticle T, std::ranges::range Range>
std::optional< Selection< T > >	select (Range &range, Random &random)
	Select a random element from range and perform region check. More...

template<GroupOrParticle T>
double	bias (const Selection< T > &selection)

Public Attributes
std::optional< double >	fixed_number_inside
	Optionally give a fixed number inside.

Protected Attributes
const std::unique_ptr< Region::RegionBase >	region
	This defines the smart MC region.

Detailed Description

Helper class for smart MC moves that preferentially samples within Regions.

Responsibilities:

Randomly select groups or particles with respect to an arbitrary Region
Calculate the corresponding energy bias due to the non-uniform sampling

Constructor & Destructor Documentation

◆ RegionSampler()

Faunus::SmarterMonteCarlo::RegionSampler::RegionSampler	(	double	outside_acceptance,
		std::unique_ptr< Region::RegionBase >	region
	)

Parameters

outside_acceptance	Probability to accept element outside the region
region	Region to preferentially pick from

Member Function Documentation

◆ bias()

template<GroupOrParticle T>

double Faunus::SmarterMonteCarlo::RegionSampler::bias ( const Selection< T > & selection )

Template Parameters

T	Typically `Particle` or `Group`

Returns: Bias energy (kT) always zero if no selection has been set

This function is typically called after a MC move and will determine the bias due to non-uniform sampling which depends on the transition directions, i.e. if an element is moved from inside of the region to the outside etc.

◆ select()

template<GroupOrParticle T, std::ranges::range Range>

std::optional< Selection< T > > Faunus::SmarterMonteCarlo::RegionSampler::select	(	Range &	range,
		Random &	random
	)

Select a random element from range and perform region check.

Typically before a move.

Template Parameters

Range	range of particles or groups
T	typically `Particle` or `Group`

Parameters

range	Range of particles or groups
random	Random number object used to perform a random selection

Returns: Optional selection object

Loops until a perturbable element is found. If a max number of attempts is reached without any selection, an empty object is returned and a warning issued. The maximum number of attempts is currently set to 10x the size of the given range.

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

src/smart_montecarlo.h
src/smart_montecarlo.cpp

Public Member Functions