OBFFParameter Class Reference

#include <openbabel/forcefield.h>

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

operator=()

OBFFParameter& operator= ( const OBFFParameter &  ai )

inline

Assignment.

clear()

void clear ( )

inline

Reset the atom types and set all parameters to zero.

Member Data Documentation

a

int a

Used to store integer atom types.

Referenced by OBFFParameter::operator=().

b

int b

Referenced by OBFFParameter::operator=().

c

int c

Referenced by OBFFParameter::operator=().

d

int d

Referenced by OBFFParameter::operator=().

_a

std::string _a

used to store string atom types

Referenced by OBFFParameter::operator=().

_b

std::string _b

Referenced by OBFFParameter::operator=().

_c

std::string _c

Referenced by OBFFParameter::operator=().

_d

std::string _d

Referenced by OBFFParameter::operator=().

_ipar

std::vector<int> _ipar

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

Referenced by OBFFParameter::operator=().

_dpar

std::vector<double> _dpar

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

Referenced by OBFFParameter::operator=().

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

• forcefield.h