ForceFields::CrystalFF::GaussianTorsionAngleContribsParams Struct Reference

#include <GaussianTorsionAngleContribs.h>

Public Member Functions
	GaussianTorsionAngleContribsParams (std::size_t idx1, std::size_t idx2, std::size_t idx3, std::size_t idx4, std::vector< double > energies, std::vector< double > gradients, double scaling=1.0)

Public Attributes
std::size_t	idx1 {0}
std::size_t	idx2 {0}
std::size_t	idx3 {0}
std::size_t	idx4 {0}
std::vector< double >	energies {}
std::vector< double >	gradients {}
double	scaling {1.0}

Detailed Description

A term to capture all torsion constraint potentials.

Definition at line 36 of file GaussianTorsionAngleContribs.h.

Constructor & Destructor Documentation

GaussianTorsionAngleContribsParams()

ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::GaussianTorsionAngleContribsParams ( std::size_t idx1, std::size_t idx2, std::size_t idx3, std::size_t idx4, std::vector< double > energies, std::vector< double > gradients, double scaling = 1.0 )

inline

Definition at line 44 of file GaussianTorsionAngleContribs.h.

References energies, gradients, idx1, idx2, idx3, idx4, and scaling.

Member Data Documentation

energies

std::vector<double> ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::energies {}

Definition at line 41 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

gradients

std::vector<double> ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::gradients {}

Definition at line 42 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

idx1

std::size_t ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::idx1 {0}

Definition at line 37 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

idx2

std::size_t ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::idx2 {0}

Definition at line 38 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

idx3

std::size_t ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::idx3 {0}

Definition at line 39 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

idx4

std::size_t ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::idx4 {0}

Definition at line 40 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

scaling

double ForceFields::CrystalFF::GaussianTorsionAngleContribsParams::scaling {1.0}

Definition at line 43 of file GaussianTorsionAngleContribs.h.

Referenced by GaussianTorsionAngleContribsParams().

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

• GaussianTorsionAngleContribs.h