ForceFields::CrystalFF::TorsionAngleContribsParams Struct Reference

#include <TorsionAngleContribs.h>

Public Member Functions
	TorsionAngleContribsParams (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, std::vector< double > forceConstants, std::vector< int > signs)

Public Attributes
unsigned int	idx1 {0}
unsigned int	idx2 {0}
unsigned int	idx3 {0}
unsigned int	idx4 {0}
std::vector< double >	forceConstants {6, 1.0}
std::vector< int >	signs {6, 1}

Detailed Description

A term to capture all torsion constraint potentials.

Definition at line 31 of file TorsionAngleContribs.h.

Constructor & Destructor Documentation

TorsionAngleContribsParams()

ForceFields::CrystalFF::TorsionAngleContribsParams::TorsionAngleContribsParams ( unsigned int  idx1, unsigned int  idx2, unsigned int  idx3, unsigned int  idx4, std::vector< double >  forceConstants, std::vector< int >  signs  )

inline

Definition at line 38 of file TorsionAngleContribs.h.

Member Data Documentation

forceConstants

std::vector<double> ForceFields::CrystalFF::TorsionAngleContribsParams::forceConstants {6, 1.0}

Definition at line 36 of file TorsionAngleContribs.h.

idx1

unsigned int ForceFields::CrystalFF::TorsionAngleContribsParams::idx1 {0}

Definition at line 32 of file TorsionAngleContribs.h.

idx2

unsigned int ForceFields::CrystalFF::TorsionAngleContribsParams::idx2 {0}

Definition at line 33 of file TorsionAngleContribs.h.

idx3

unsigned int ForceFields::CrystalFF::TorsionAngleContribsParams::idx3 {0}

Definition at line 34 of file TorsionAngleContribs.h.

idx4

unsigned int ForceFields::CrystalFF::TorsionAngleContribsParams::idx4 {0}

Definition at line 35 of file TorsionAngleContribs.h.

signs

std::vector<int> ForceFields::CrystalFF::TorsionAngleContribsParams::signs {6, 1}

Definition at line 37 of file TorsionAngleContribs.h.

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

• TorsionAngleContribs.h