BALL::MMFF94TorsionParameters Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94TorsionParameters:
Public Types | |
| typedef HashMap< String, vector< double > > | TorsionsMap |
| Map with the force constant and reference angle. | |
Public Member Functions | |
| MMFF94TorsionParameters () | |
| Default constructor. | |
| virtual | ~MMFF94TorsionParameters () |
| Destructor. | |
| const MMFF94TorsionParameters & | operator= (const MMFF94TorsionParameters ¶m) |
| Assignment operator. | |
| virtual void | clear () |
| Clear method. | |
| bool | assignParameters (Position type_index, Index at1, Index at2, Index at3, Index at4, double &v1, double &v2, double &v3) const |
Protected Member Functions | |
| virtual bool | setup_ (const vector< vector< String > > &) |
| String | getIndex_ (Position type, Position atom_type1, Position atom_type2, Position atom_type3, Position atom_type4) const |
Protected Attributes | |
| TorsionsMap | parameters_ |
| parameters | |
| TorsionsMap | buffered_parameters_ |
Static Protected Attributes | |
| static Position | ic_ [5] |
| static Position | lc_ [5] |
Detailed Description
MMFF94 parameters for torsions (see MMFFTOR.PAR)
Member Typedef Documentation
| typedef HashMap<String, vector<double> > BALL::MMFF94TorsionParameters::TorsionsMap |
Map with the force constant and reference angle.
Constructor & Destructor Documentation
| BALL::MMFF94TorsionParameters::MMFF94TorsionParameters | ( | ) |
Default constructor.
| virtual BALL::MMFF94TorsionParameters::~MMFF94TorsionParameters | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| bool BALL::MMFF94TorsionParameters::assignParameters | ( | Position | type_index, | |
| Index | at1, | |||
| Index | at2, | |||
| Index | at3, | |||
| Index | at4, | |||
| double & | v1, | |||
| double & | v2, | |||
| double & | v3 | |||
| ) | const |
| virtual void BALL::MMFF94TorsionParameters::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
| String BALL::MMFF94TorsionParameters::getIndex_ | ( | Position | type, | |
| Position | atom_type1, | |||
| Position | atom_type2, | |||
| Position | atom_type3, | |||
| Position | atom_type4 | |||
| ) | const [protected] |
| const MMFF94TorsionParameters& BALL::MMFF94TorsionParameters::operator= | ( | const MMFF94TorsionParameters & | param | ) |
Assignment operator.
| virtual bool BALL::MMFF94TorsionParameters::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
Member Data Documentation
TorsionsMap BALL::MMFF94TorsionParameters::buffered_parameters_ [mutable, protected] |
Position BALL::MMFF94TorsionParameters::ic_[5] [static, protected] |
Position BALL::MMFF94TorsionParameters::lc_[5] [static, protected] |
parameters