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: