ForceFields::UFF::InversionContribsParams Struct Reference

#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.

References at2AtomicNum, C0, C1, C2, forceConstant, idx1, idx2, idx3, idx4, and isCBoundToO.

Member Data Documentation

at2AtomicNum

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

atomic number for atom 2

Definition at line 25 of file Inversions.h.

Referenced by InversionContribsParams().

C0

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

inversion coefficient 0

Definition at line 28 of file Inversions.h.

Referenced by InversionContribsParams().

C1

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

inversion coefficient 1

Definition at line 29 of file Inversions.h.

Referenced by InversionContribsParams().

C2

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

inversion coefficient 2

Definition at line 30 of file Inversions.h.

Referenced by InversionContribsParams().

forceConstant

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

force constant

Definition at line 31 of file Inversions.h.

Referenced by InversionContribsParams().

idx1

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

index of atom1 in the ForceField's positions

Definition at line 21 of file Inversions.h.

Referenced by InversionContribsParams().

idx2

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

index of atom2 in the ForceField's positions

Definition at line 22 of file Inversions.h.

Referenced by InversionContribsParams().

idx3

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

index of atom3 in the ForceField's positions

Definition at line 23 of file Inversions.h.

Referenced by InversionContribsParams().

idx4

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

index of atom4 in the ForceField's positions

Definition at line 24 of file Inversions.h.

Referenced by InversionContribsParams().

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.

Referenced by InversionContribsParams().

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

• Inversions.h