Move that will swap conformation of a molecule. More...

#include <move.h>

Inheritance diagram for Faunus::move::ConformationSwap:

Collaboration diagram for Faunus::move::ConformationSwap:

Public Types
enum	CopyPolicy { ALL, POSITIONS, CHARGES, PATCHES, INVALID }

Public Member Functions
	ConformationSwap (Space &spc)

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)

virtual double	bias (Change &change, double old_energy, double new_energy)
	Extra energy not captured by the Hamiltonian. More...

	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

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

Move that will swap conformation of a molecule.

This will swap between different molecular conformations as defined in MoleculeData with traj and weight. If defined, the weight distribution is respected, otherwise all conformations have equal intrinsic weight. Upon insertion, the new conformation is randomly oriented and placed on top of the mass-center of an exising molecule. That is, there is no mass center movement.

Todo:: Add feature to align molecule on top of an exiting one

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

src/move.h
src/move.cpp

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description