Performs a pivot move of a random tail part of a polymer chain. More...

#include <chainmove.h>

Inheritance diagram for Faunus::move::PivotMove:

Collaboration diagram for Faunus::move::PivotMove:

Public Member Functions
	PivotMove (Space &spc)

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

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

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

size_t	select_segment () override
	Selects a random harmonic bond of a random polymer chain which atoms then create an axis of rotation. More...

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

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.

Additional Inherited Members
Static Public Attributes inherited from Faunus::move::Move
static Random	slump
	Shared for all moves.

Protected Attributes inherited from Faunus::move::ChainRotationMove
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.

Detailed Description

Performs a pivot move of a random tail part of a polymer chain.

A random harmonic bond is selected from a random polymer chain. The bond determines the axes the rotation. A part of the chain either before or after the bond (the selection has an equal probability ) then constitutes a segment which is rotated by a random angle. The extend of the angle is limited by dprot.

Member Function Documentation

◆ select_segment()

size_t Faunus::move::PivotMove::select_segment ( )

overrideprotectedvirtual

Selects a random harmonic bond of a random polymer chain which atoms then create an axis of rotation.

Atoms between the randomly selected chain's end and the bond atom compose a segment to be rotated. The member vectors containing atoms' indices of the axis and the segment are populated accordingly. Returns the segment size as atom count. A non-branched chain is assumed having atom indices in a dense sequence.

Implements Faunus::move::ChainRotationMoveBase.

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

src/chainmove.h
src/chainmove.cpp

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ select_segment()