An abstract class that rotates a selected segment of a polymer chain in the given simulation box. More...

#include <chainmove.h>

Inheritance diagram for Faunus::move::ChainRotationMove:

Collaboration diagram for Faunus::move::ChainRotationMove:

Protected Member Functions
	ChainRotationMove (Space &spc, const std::string &name, const std::string &cite)

void	_from_json (const json &j) override
	Extra info for report if needed.

Protected Member Functions inherited from Faunus::move::ChainRotationMoveBase
	ChainRotationMoveBase (Space &spc, const std::string &name, const std::string &cite)

void	_to_json (json &j) const override
	Extra info for report if needed.

Protected Attributes
Space::GroupVector::iterator	molecule_iter

std::array< size_t, 2 >	axis_ndx
	Indices of atoms in the spc.p vector that mark the origin and the direction of the axis of rotation. More...

std::vector< size_t >	segment_ndx
	Indices of atoms in the spc.p vector that shall be rotated.

Protected Attributes inherited from Faunus::move::ChainRotationMoveBase
std::string	molname

size_t	molid

double	dprot
	maximal angle of rotation, ±0.5*dprot

double	sqdispl
	center-of-mass displacement squared

Average< double >	msqdispl
	center-of-mass mean squared displacement

bool	permit_move = true

bool	allow_small_box = false

int	small_box_encountered = 0
	number of skipped moves due to too small container

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.

Additional Inherited Members
Public Member Functions inherited from Faunus::move::ChainRotationMoveBase
double	bias (Change &, double uold, double unew) override
	Extra energy not captured by the Hamiltonian. More...

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 Attributes inherited from Faunus::move::Move
static Random	slump
	Shared for all moves.

Detailed Description

An abstract class that rotates a selected segment of a polymer chain in the given simulation box.

Member Data Documentation

std::array<size_t, 2> Faunus::move::ChainRotationMove::axis_ndx

protected

Indices of atoms in the spc.p vector that mark the origin and the direction of the axis of rotation.

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