#include <Inversions.h>

Public Member Functions
	InversionContribsParams (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double C0, double C1, double C2, double forceConstant=1.0)

Public Attributes
unsigned int	idx1 {0}
	index of atom1 in the ForceField's positions

unsigned int	idx2 {0}
	index of atom2 in the ForceField's positions

unsigned int	idx3 {0}
	index of atom3 in the ForceField's positions

unsigned int	idx4 {0}
	index of atom4 in the ForceField's positions

int	at2AtomicNum {0}
	atomic number for atom 2

bool	isCBoundToO {false}

double	C0 {0.0}
	inversion coefficient 0

double	C1 {0.0}
	inversion coefficient 1

double	C2 {0.0}
	inversion coefficient 2

double	forceConstant {1.0}
	force constant

Detailed Description

Definition at line 20 of file Inversions.h.

Constructor & Destructor Documentation

◆ InversionContribsParams()

ForceFields::UFF::InversionContribsParams::InversionContribsParams	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		int	at2AtomicNum,
		bool	isCBoundToO,
		double	C0,
		double	C1,
		double	C2,
		double	forceConstant = `1.0`
	)

inline

Definition at line 32 of file Inversions.h.

Member Data Documentation

◆ at2AtomicNum

int ForceFields::UFF::InversionContribsParams::at2AtomicNum {0}

atomic number for atom 2

Definition at line 25 of file Inversions.h.

◆ C0

double ForceFields::UFF::InversionContribsParams::C0 {0.0}

inversion coefficient 0

Definition at line 28 of file Inversions.h.

◆ C1

double ForceFields::UFF::InversionContribsParams::C1 {0.0}

inversion coefficient 1

Definition at line 29 of file Inversions.h.

◆ C2

double ForceFields::UFF::InversionContribsParams::C2 {0.0}

inversion coefficient 2

Definition at line 30 of file Inversions.h.

◆ forceConstant

double ForceFields::UFF::InversionContribsParams::forceConstant {1.0}

force constant

Definition at line 31 of file Inversions.h.

◆ idx1

unsigned int ForceFields::UFF::InversionContribsParams::idx1 {0}

index of atom1 in the ForceField's positions

Definition at line 21 of file Inversions.h.

◆ idx2

unsigned int ForceFields::UFF::InversionContribsParams::idx2 {0}

index of atom2 in the ForceField's positions

Definition at line 22 of file Inversions.h.

◆ idx3

unsigned int ForceFields::UFF::InversionContribsParams::idx3 {0}

index of atom3 in the ForceField's positions

Definition at line 23 of file Inversions.h.

◆ idx4

unsigned int ForceFields::UFF::InversionContribsParams::idx4 {0}

index of atom4 in the ForceField's positions

Definition at line 24 of file Inversions.h.

◆ isCBoundToO

bool ForceFields::UFF::InversionContribsParams::isCBoundToO {false}

boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen

Definition at line 26 of file Inversions.h.

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

Inversions.h

Public Member Functions

Public Attributes