ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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AngleHarmonicBond Struct Reference

Parameters for three-body angular potential (harmonic). More...

#include <angle_harmonic.hpp>

Public Member Functions

double cutoff () const
 
 AngleHarmonicBond (double bend, double phi0)
 
std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3dforces (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2) const
 Compute the three-body angle interaction force.
 
double energy (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2) const
 Compute the three-body angle interaction energy.
 

Public Attributes

double bend
 bending constant
 
double phi0
 equilibrium angle (default is 180 degrees)
 

Static Public Attributes

static constexpr int num = 2
 

Detailed Description

Parameters for three-body angular potential (harmonic).

Definition at line 39 of file angle_harmonic.hpp.

Constructor & Destructor Documentation

◆ AngleHarmonicBond()

AngleHarmonicBond::AngleHarmonicBond ( double  bend,
double  phi0 
)
inline

Definition at line 49 of file angle_harmonic.hpp.

References bend, and phi0.

Member Function Documentation

◆ cutoff()

double AngleHarmonicBond::cutoff ( ) const
inline

Definition at line 45 of file angle_harmonic.hpp.

◆ energy()

double AngleHarmonicBond::energy ( Utils::Vector3d const &  vec1,
Utils::Vector3d const &  vec2 
) const
inline

Compute the three-body angle interaction energy.

Parameters
[in]vec1Vector from central particle to left particle.
[in]vec2Vector from central particle to right particle.

Definition at line 81 of file angle_harmonic.hpp.

References bend, calc_cosine(), phi0, and Utils::sqr().

◆ forces()

std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > AngleHarmonicBond::forces ( Utils::Vector3d const &  vec1,
Utils::Vector3d const &  vec2 
) const
inline

Compute the three-body angle interaction force.

Parameters
[in]vec1Vector from central particle to left particle.
[in]vec2Vector from central particle to right particle.
Returns
Forces on the second, first and third particles, in that order.

Definition at line 65 of file angle_harmonic.hpp.

References angle_generic_force(), bend, phi0, and Utils::sqr().

Member Data Documentation

◆ bend

double AngleHarmonicBond::bend

bending constant

Definition at line 41 of file angle_harmonic.hpp.

Referenced by AngleHarmonicBond(), energy(), and forces().

◆ num

constexpr int AngleHarmonicBond::num = 2
staticconstexpr

Definition at line 47 of file angle_harmonic.hpp.

◆ phi0

double AngleHarmonicBond::phi0

equilibrium angle (default is 180 degrees)

Definition at line 43 of file angle_harmonic.hpp.

Referenced by AngleHarmonicBond(), energy(), and forces().


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