BondPairs Class Reference

#include <interaction.hpp>

Inheritance diagram for BondPairs:

Public Member Functions
	BondPairs (vector< BondGrouping > pairs, bool zeropressure=true)
	BondPairs (bool zeropressure=true)
bool	add (BondGrouping b, bool replace=true)
	Add a pair of atoms. More...
bool	add (flt k, flt x0, AtomID a1, AtomID a2, bool replace=true)
void	add_forced (BondGrouping b)
bool	add (flt k, AtomID a1, AtomID a2, bool replace=true)
	Add a pair of atoms with the current distance. More...
uint	size () const
BondGrouping	get (uint i) const
flt	mean_dists (Box &box) const
flt	std_dists (Box &box) const
flt	energy (Box &box)
	Potential energy due to this Interaction. More...
void	set_forces (Box &box)
flt	pressure (Box &box)
	Partial pressure due to this Interaction. More...
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...
Public Member Functions inherited from Interaction
virtual Matrix	stress (Box &box)
	The force-moment tensor for the current simulation: More...
virtual	~Interaction ()

Protected Attributes
bool	zeropressure
vector< BondGrouping >	pairs

Constructor & Destructor Documentation

BondPairs::BondPairs	(	vector< BondGrouping >	pairs,
		bool	zeropressure = true
	)

BondPairs::BondPairs

(

bool

zeropressure = true

)

Member Function Documentation

bool BondPairs::add	(	BondGrouping	b,
		bool	replace = true
	)

Add a pair of atoms.

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

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

inline

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

inline

Add a pair of atoms with the current distance.

void BondPairs::add_forced ( BondGrouping  b )

inline

flt BondPairs::energy ( Box &  box )

virtual

Potential energy due to this Interaction.

Implements Interaction.

BondGrouping BondPairs::get ( uint  i ) const

inline

flt BondPairs::mean_dists

(

Box &

box

)

const

flt BondPairs::pressure ( Box &  box )

virtual

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 BondPairs::set_forces ( Box &  box )

virtual

Implements Interaction.

flt BondPairs::set_forces_get_pressure ( Box &  box )

virtual

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 BondPairs::size ( ) const

inline

flt BondPairs::std_dists

(

Box &

box

)

const

Member Data Documentation

vector<BondGrouping> BondPairs::pairs

protected

bool BondPairs::zeropressure

protected

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

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