BALL::MMFF94TorsionParameters Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
List of all members.
Public Types |
typedef HashMap< String,
vector< double > > | TorsionsMap |
| Map with the force constant and reference angle.
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Public Member Functions |
| MMFF94TorsionParameters () |
| Default constructor.
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virtual | ~MMFF94TorsionParameters () |
| Destructor.
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const MMFF94TorsionParameters & | operator= (const MMFF94TorsionParameters ¶m) |
| Assignment operator.
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virtual void | clear () |
| Clear method.
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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
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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
Map with the force constant and reference angle.
Constructor & Destructor Documentation
BALL::MMFF94TorsionParameters::MMFF94TorsionParameters |
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virtual BALL::MMFF94TorsionParameters::~MMFF94TorsionParameters |
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[virtual] |
Member Function Documentation
virtual void BALL::MMFF94TorsionParameters::clear |
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[virtual] |
virtual bool BALL::MMFF94TorsionParameters::setup_ |
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const vector< vector< String > > & |
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Member Data Documentation