ParM  parm
A molecular dynamics library
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SCSpringList Class Reference

#include <interaction.hpp>

Inheritance diagram for SCSpringList:
Interaction

Public Member Functions

 SCSpringList (SCAtomVec *scs, flt eps, flt sig, flt l)
 Create an SCSpringList based on scs, using an epsilon of eps, a diameter of sigma, and a "length" of l, where l is cap center-to-cap center distance. More...
 
 SCSpringList (SCAtomVec *scs, flt eps, flt sig, vector< flt > ls)
 
flt energy (Box &box)
 Potential energy 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...
 
flt pressure (Box &box)
 Partial pressure due to this Interaction. More...
 
Matrix set_forces_get_stress (Box &box)
 
Matrix stress (Box &box)
 The force-moment tensor for the current simulation: More...
 
void ignore (uint n1, uint n2)
 
flt volume ()
 
flt phi (Box &box)
 
void ignore (AtomID a1, AtomID a2)
 
 ~SCSpringList ()
 
- Public Member Functions inherited from Interaction
virtual ~Interaction ()
 

Constructor & Destructor Documentation

SCSpringList::SCSpringList ( SCAtomVec scs,
flt  eps,
flt  sig,
flt  l 
)
inline

Create an SCSpringList based on scs, using an epsilon of eps, a diameter of sigma, and a "length" of l, where l is cap center-to-cap center distance.

SCSpringList::SCSpringList ( SCAtomVec scs,
flt  eps,
flt  sig,
vector< flt ls 
)
inline
SCSpringList::~SCSpringList ( )
inline

Member Function Documentation

flt SCSpringList::energy ( Box box)
virtual

Potential energy due to this Interaction.

Implements Interaction.

void SCSpringList::ignore ( uint  n1,
uint  n2 
)
inline
void SCSpringList::ignore ( AtomID  a1,
AtomID  a2 
)
inline
flt SCSpringList::phi ( Box box)
inline
flt SCSpringList::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 SCSpringList::set_forces ( Box box)
virtual

Implements Interaction.

flt SCSpringList::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.

Matrix SCSpringList::set_forces_get_stress ( Box box)
Matrix SCSpringList::stress ( Box box)
virtual

The force-moment tensor for the current simulation:

\(\tau^{\alpha \beta} = \sum_{\left<i,j \right>} r_{ij}^\alpha F_{ij}^\beta\).

At \(T=0\), the stress tensor \(\Sigma = \frac{1}{dV} \tau \).

Reimplemented from Interaction.

flt SCSpringList::volume ( )

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