ParM  parm
A molecular dynamics library
Public Member Functions | Protected Attributes | List of all members
FixedForce Class Reference

#include <interaction.hpp>

Inheritance diagram for FixedForce:

Public Member Functions

 FixedForce (vector< FixedForceAtom > atoms=vector< FixedForceAtom >())
void add (FixedForceAtom a)
void add (Vec F, AtomID a)
void add (flt x, flt y, flt z, AtomID a)
uint size () 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...
- Public Member Functions inherited from Interaction
virtual 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...
virtual Matrix stress (Box &box)
 The force-moment tensor for the current simulation: More...
virtual ~Interaction ()

Protected Attributes

vector< FixedForceAtomatoms

Constructor & Destructor Documentation

FixedForce::FixedForce ( vector< FixedForceAtom atoms = vector<FixedForceAtom>())

Member Function Documentation

void FixedForce::add ( FixedForceAtom  a)
void FixedForce::add ( Vec  F,
AtomID  a 
void FixedForce::add ( flt  x,
flt  y,
flt  z,
AtomID  a 
flt FixedForce::energy ( Box box)

Potential energy due to this Interaction.

Implements Interaction.

flt FixedForce::pressure ( Box box)

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 FixedForce::set_forces ( Box box)

Implements Interaction.

uint FixedForce::size ( ) const

Member Data Documentation

vector<FixedForceAtom> FixedForce::atoms

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