Faunus::move::SpeciationMove Class Reference

Generalised Grand Canonical Monte Carlo Move. More...

#include <speciation.h>

Inheritance diagram for Faunus::move::SpeciationMove:

Collaboration diagram for Faunus::move::SpeciationMove:

Public Member Functions
	SpeciationMove (Space &spc, Space &old_spc)
double	bias (Change &change, double old_energy, double new_energy) override
	The acceptance/rejection of the move is affected by the equilibrium constant, but unaffected by the change in internal bond energy.
Public Member Functions inherited from Faunus::move::Move
void	from_json (const json &j)
void	to_json (json &j) const
	JSON report w. statistics, output etc.
void	move (Change &change)
	Perform move and modify given change object.
void	accept (Change &change)
void	reject (Change &change)
void	setRepeat (int repeat)
	Move (Space &spc, std::string_view name, std::string_view cite)
bool	isStochastic () const
	True if move should be called stochastically.
const std::string &	getName () const

Static Public Member Functions
static void	swapParticleProperties (Particle &particle, int new_atomid)
	Swap particle to another type. More...

Additional Inherited Members
Static Public Attributes inherited from Faunus::move::Move
static Random	slump
	Shared for all moves.
Protected Attributes inherited from Faunus::move::Move
const std::string	name
	Name of move.
Space &	spc
	Space to operate on.
int	repeat = 1
unsigned long	number_of_attempted_moves = 0
	Counter for total number of move attempts.

Detailed Description

Generalised Grand Canonical Monte Carlo Move.

This move handles insertion and deletion of atomic and molecular groups, including swap moves and implicit atomic species. Flow of events:

1. pick random Faunus::ReactionData object
2. pick random direction (left or right)
3. perform appropriate action:
   • atomic swap
   • deactivate reactants
   • activate products

To avoid touching the state of MoveBase::slump, we use an internal random number generator. This is ß for e.g. the Parallel temper move that relies MoveBase::slump to be in sync across MPI ranks.

Todo:

Split atom-swap functionality to separate helper class

Member Function Documentation

swapParticleProperties()

void Faunus::move::SpeciationMove::swapParticleProperties ( Particle &  particle, int  new_atomid  )

static

Swap particle to another type.

Parameters

particle	Existing particle to be swapped out
new_atomid	The new atomtype to swap in

This will keep original positions and internal orientation of particles, while swapping the atomid and other properties related to the new atom type

Todo:

This could make use of policies to customize how particles should be updated. Split to helper class.

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

• src/speciation.h
• src/speciation.cpp