AngleTriples Class Reference

#include <interaction.hpp>

Inheritance diagram for AngleTriples:

Public Member Functions
	AngleTriples (vector< AngleGrouping > triples=vector< AngleGrouping >())
bool	add (AngleGrouping b, bool replace=true)
	Add a triple of atoms. More...
bool	add (flt k, flt x0, AtomID a1, AtomID a2, AtomID a3, bool replace=true)
bool	add (flt k, AtomID a1, AtomID a2, AtomID a3, bool replace=true)
	Add a triple of atoms with the current angle. More...
void	add_forced (AngleGrouping b)
flt	energy (Box &box)
	Potential energy due to this Interaction. More...
flt	pressure (Box &box)
	Partial pressure due to this Interaction. More...
void	set_forces (Box &box)
flt	set_forces_get_pressure (Box &box)
	Set forces (Atom.f) and return \(P = \sum_{\left<i,j \right>} \vec r_{ij} \cdot \vec F_{ij}\) at the same time (see pressure()). More...
uint	size () const
flt	mean_dists () const
flt	std_dists () const
Public Member Functions inherited from Interaction
virtual Matrix	stress (Box &box)
	The force-moment tensor for the current simulation: More...
virtual	~Interaction ()

Static Protected Member Functions
static Vec	diff (Vec r1, Vec r2)

Protected Attributes
vector< AngleGrouping >	triples

Constructor & Destructor Documentation

AngleTriples::AngleTriples

(

vector< AngleGrouping >

triples = vector<AngleGrouping>()

)

Member Function Documentation

bool AngleTriples::add	(	AngleGrouping	b,
		bool	replace = true
	)

Add a triple of atoms.

If "replace", a previous triple found will be replaced by the new triple. If not "replace" and that triple of atoms is already inserted, an error will be thrown.

bool AngleTriples::add ( flt  k, flt  x0, AtomID  a1, AtomID  a2, AtomID  a3, bool  replace = true  )

inline

bool AngleTriples::add	(	flt	k,
		AtomID	a1,
		AtomID	a2,
		AtomID	a3,
		bool	replace = true
	)

Add a triple of atoms with the current angle.

void AngleTriples::add_forced ( AngleGrouping  b )

inline

static Vec AngleTriples::diff ( Vec  r1, Vec  r2  )

inlinestaticprotected

flt AngleTriples::energy ( Box &  box )

virtual

Potential energy due to this Interaction.

Implements Interaction.

flt AngleTriples::mean_dists

(

)

const

flt AngleTriples::pressure ( Box &  box )

inlinevirtual

Partial pressure due to this Interaction.

\(P = \sum_{\left<i,j \right>} \vec r_{ij} \cdot \vec F_{ij}\), or equivalently \(P = \sum_i \vec r_i \cdot \vec F_i\)

Note that the full pressure involves all interactions and temperature, and needs to be normalized by \( \frac{1}{dV} \) where \(d\) is the number of dimensions and \(V\) is the volume.

Implements Interaction.

void AngleTriples::set_forces ( Box &  box )

virtual

Implements Interaction.

flt AngleTriples::set_forces_get_pressure ( Box &  box )

inlinevirtual

Set forces (Atom.f) and return \(P = \sum_{\left<i,j \right>} \vec r_{ij} \cdot \vec F_{ij}\) at the same time (see pressure()).

Reimplemented from Interaction.

uint AngleTriples::size ( ) const

inline

flt AngleTriples::std_dists

(

)

const

Member Data Documentation

vector<AngleGrouping> AngleTriples::triples

protected

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

• src/interaction.hpp
• src/interaction.cpp