BALL::MMFF94BendParameters Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94BendParameters:
Public Types | |
| typedef HashMap< Position, pair< double, double > > | BendMap |
| Map with the force constant and reference angle. | |
Public Member Functions | |
| MMFF94BendParameters () | |
| Default constructor. | |
| virtual | ~MMFF94BendParameters () |
| Destructor. | |
| const MMFF94BendParameters & | operator= (const MMFF94BendParameters ¶m) |
| Assignment operator. | |
| virtual void | clear () |
| Clear method. | |
| bool | assignParameters (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3, double &ka, double &angle) const |
Protected Member Functions | |
| virtual bool | setup_ (const vector< vector< String > > &) |
| Position | getIndex_ (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const |
Protected Attributes | |
| BendMap | parameters_ |
| parameters | |
| BendMap | buffered_parameters_ |
Detailed Description
MMFF94 parameters for bond bending (see MMFFANG.PAR)
Definition at line 266 of file MMFF94Parameters.h.
Member Typedef Documentation
| typedef HashMap<Position, pair<double, double> > BALL::MMFF94BendParameters::BendMap |
Map with the force constant and reference angle.
Definition at line 272 of file MMFF94Parameters.h.
Constructor & Destructor Documentation
| BALL::MMFF94BendParameters::MMFF94BendParameters | ( | ) |
Default constructor.
| virtual BALL::MMFF94BendParameters::~MMFF94BendParameters | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| bool BALL::MMFF94BendParameters::assignParameters | ( | Position | bend_type, | |
| Position | atom_type1, | |||
| Position | atom_type2, | |||
| Position | atom_type3, | |||
| double & | ka, | |||
| double & | angle | |||
| ) | const |
| virtual void BALL::MMFF94BendParameters::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
| Position BALL::MMFF94BendParameters::getIndex_ | ( | Position | bend_type, | |
| Position | atom_type1, | |||
| Position | atom_type2, | |||
| Position | atom_type3 | |||
| ) | const [protected] |
| const MMFF94BendParameters& BALL::MMFF94BendParameters::operator= | ( | const MMFF94BendParameters & | param | ) |
Assignment operator.
| virtual bool BALL::MMFF94BendParameters::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
Member Data Documentation
BendMap BALL::MMFF94BendParameters::buffered_parameters_ [mutable, protected] |
Definition at line 303 of file MMFF94Parameters.h.
BendMap BALL::MMFF94BendParameters::parameters_ [protected] |
parameters
Definition at line 302 of file MMFF94Parameters.h.
