BALL::MMFF94PlaneParameters Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94PlaneParameters:
Public Types | |
| typedef HashMap< String, double > | PlaneMap |
| Map with the force constant. | |
Public Member Functions | |
| MMFF94PlaneParameters () | |
| Default constructor. | |
| virtual | ~MMFF94PlaneParameters () |
| Destructor. | |
| const MMFF94PlaneParameters & | operator= (const MMFF94PlaneParameters ¶m) |
| Assignment operator. | |
| virtual void | clear () |
| Clear method. | |
| bool | assignParameters (Index at1, Index at2, Index at3, Index at4, double &v) const |
Protected Member Functions | |
| virtual bool | setup_ (const vector< vector< String > > &) |
| String | getIndex_ (Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const |
Protected Attributes | |
| PlaneMap | parameters_ |
| parameters | |
| PlaneMap | buffered_parameters_ |
Detailed Description
MMFF94 parameters for out of plane bending (see MMFFOOR.PAR)
Definition at line 416 of file MMFF94Parameters.h.
Member Typedef Documentation
Map with the force constant.
Definition at line 422 of file MMFF94Parameters.h.
Constructor & Destructor Documentation
| BALL::MMFF94PlaneParameters::MMFF94PlaneParameters | ( | ) |
Default constructor.
| virtual BALL::MMFF94PlaneParameters::~MMFF94PlaneParameters | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| bool BALL::MMFF94PlaneParameters::assignParameters | ( | Index | at1, | |
| Index | at2, | |||
| Index | at3, | |||
| Index | at4, | |||
| double & | v | |||
| ) | const |
| virtual void BALL::MMFF94PlaneParameters::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
| String BALL::MMFF94PlaneParameters::getIndex_ | ( | Position | atom_type1, | |
| Position | atom_type2, | |||
| Position | atom_type3, | |||
| Position | atom_type4 | |||
| ) | const [protected] |
| const MMFF94PlaneParameters& BALL::MMFF94PlaneParameters::operator= | ( | const MMFF94PlaneParameters & | param | ) |
Assignment operator.
| virtual bool BALL::MMFF94PlaneParameters::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
Member Data Documentation
PlaneMap BALL::MMFF94PlaneParameters::buffered_parameters_ [mutable, protected] |
Definition at line 451 of file MMFF94Parameters.h.
PlaneMap BALL::MMFF94PlaneParameters::parameters_ [protected] |
parameters
Definition at line 450 of file MMFF94Parameters.h.
