Faunus::MetropolisMonteCarlo::State Struct Reference

Class to describe a system state. More...

#include <montecarlo.h>

Public Member Functions
void	sync (const State &other, const Change &change)
	Sync with another state (the other state is not modified)

Public Attributes
std::unique_ptr< Space >	spc
	Simulation space (positions, geometry, molecules)
std::unique_ptr< Energy::Hamiltonian >	pot
	Hamiltonian for calc. potential energy.

Detailed Description

Class to describe a system state.

The state stores:

• per particle properties (positions, charges, etc.)
• per molecule properties (mass center, conformations)
• the simulation geometry (dimensions)
• state of the Hamiltonian (wave-vectors for Ewald etc.)

A MC simulation consists of two states, the "default", old state and the "trial" state. Moves operate directly on the latter. After the move, the two states can be synchronized using the sync() function.

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

• src/montecarlo.h
• src/montecarlo.cpp