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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.

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: