Open Babel: OBFFParameter Class Reference

Public Member Functions | Public Attributes

# 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
std::vector< int > | _ipar
std::vector< double > | _dpar

## 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.

Referenced by OBFFParameter::operator=().

int b

Referenced by OBFFParameter::operator=().

int c

Referenced by OBFFParameter::operator=().

int d

Referenced by OBFFParameter::operator=().

std::string _a

used to store string atom types

Referenced by OBFFParameter::operator=().

std::string _b

Referenced by OBFFParameter::operator=().

std::string _c

Referenced by OBFFParameter::operator=().

std::string _d

Referenced by OBFFParameter::operator=().

std::vector<int> _ipar

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

Referenced by OBFFParameter::operator=().

std::vector<double> _dpar

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

Referenced by OBFFParameter::operator=().

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

- forcefield.h

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