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

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Detailed Description

Internal class for OBForceField to hold forcefield parameters.

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Member Function Documentation

OBFFParameter& operator=

(

const OBFFParameter &

ai

)

[inline]

Assignment.

void clear

(

)

[inline]

Reset the atom types and set all parameters to zero.

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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=().

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

• forcefield.h