Dihedrals Class Reference

#include <interaction.hpp>

Inheritance diagram for Dihedrals:

Public Member Functions
	Dihedrals (vector< DihedralGrouping > pairs=vector< DihedralGrouping >())
void	add (DihedralGrouping b)
void	add (vector< flt > nums, AtomID a1, AtomID a2, AtomID a3, AtomID a4)
void	add (vector< flt > cos_coefficients, vector< flt > sincoeffs, AtomID a1, AtomID a2, AtomID a3, AtomID a4, bool usepow=true)
void	add (flt k, flt theta0, AtomID a1, AtomID a2, AtomID a3, AtomID a4)
	Add 4 atoms with the potential \(V(\theta) = k (1 + \cos(\theta - \theta_0))\). More...
void	add (flt k, AtomID a1, AtomID a2, AtomID a3, AtomID a4)
	Add 4 atoms with the potential \(V(\theta) = k (1 + \cos(\theta - \theta_0))\), where \(\theta_0\) is set to match the current positions of the atoms. More...
uint	size () const
flt	mean_dists () 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
vector< DihedralGrouping >	groups

Constructor & Destructor Documentation

Dihedrals::Dihedrals

(

vector< DihedralGrouping >

pairs = vector<DihedralGrouping>()

)

Member Function Documentation

void Dihedrals::add ( DihedralGrouping  b )

inline

void Dihedrals::add ( vector< flt >  nums, AtomID  a1, AtomID  a2, AtomID  a3, AtomID  a4  )

inline

void Dihedrals::add ( vector< flt >  cos_coefficients, vector< flt >  sincoeffs, AtomID  a1, AtomID  a2, AtomID  a3, AtomID  a4, bool  usepow = true  )

inline

void Dihedrals::add ( flt  k, flt  theta0, AtomID  a1, AtomID  a2, AtomID  a3, AtomID  a4  )

inline

Add 4 atoms with the potential \(V(\theta) = k (1 + \cos(\theta - \theta_0))\).

void Dihedrals::add ( flt  k, AtomID  a1, AtomID  a2, AtomID  a3, AtomID  a4  )

inline

Add 4 atoms with the potential \(V(\theta) = k (1 + \cos(\theta - \theta_0))\), where \(\theta_0\) is set to match the current positions of the atoms.

flt Dihedrals::energy ( Box &  box )

virtual

Potential energy due to this Interaction.

Implements Interaction.

flt Dihedrals::mean_dists

(

)

const

flt Dihedrals::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 Dihedrals::set_forces ( Box &  box )

virtual

Implements Interaction.

flt Dihedrals::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 Dihedrals::size ( ) const

inline

Member Data Documentation

vector<DihedralGrouping> Dihedrals::groups

protected

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

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