OpenBabel::OBFFParameter

OBFFParameter Class Reference

Internal class for OBForceField to hold forcefield parameters. More...

#include <openbabel/forcefield.h>

List of all members.

Public Member Functions

OBFFParameter & operator= (const OBFFParameter &ai)
void clear ()

Public Attributes

int a
int b
int c
int d
std::string _a
std::string _b
std::string _c
std::string _d
int ipar1
int ipar2
int ipar3
int ipar4
int ipar5
double dpar1
double dpar2
double dpar3
double dpar4
double dpar5

Detailed Description

Internal class for OBForceField to hold forcefield parameters.

Member Function Documentation

OBFFParameter& operator= ( const OBFFParameter &  ai  )  [inline]

Assignment.

void clear (  )  [inline]

Reset the atom types and set all parameters to zero.

Member Data Documentation

int a

Used to store integer atom types.

int b

int c

int d

std::string _a

used to store string atom types

std::string _b

std::string _c

std::string _d

int ipar1

Used to store integer type parameters (bondtypes, multiplicity, ...).

int ipar2

int ipar3

int ipar4

int ipar5

double dpar1

Used to store double type parameters (force constants, bond lengths, angles, ...).

double dpar2

double dpar3

double dpar4

double dpar5

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