BALL::MMFF94BendParameters Class Reference
[MMFF94 Force
Field.]
MMFF94 parameters for bond
bending (see MMFFANG.PAR). More...
#include <MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94BendParameters:
[legend]
Public Types |
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typedef HashMap<
Position, pair< double, double > > |
BendMap |
| Map with the force constant and
reference angle. |
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Public Member Functions |
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| MMFF94BendParameters () | |
| Default constructor. |
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| virtual | ~MMFF94BendParameters () |
| Destructor. |
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| const MMFF94BendParameters & | operator= (const MMFF94BendParameters ¶m) |
| Assignment operator. |
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| virtual void | clear () |
| Clear method. |
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| bool | assignParameters (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3, double &ka, double &angle) const |
Protected Member Functions |
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| virtual bool | setup_ (const vector< vector< String > > &) |
| Position | getIndex_ (Position bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const |
Protected Attributes |
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| BendMap | parameters_ |
| parameters |
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| BendMap | buffered_parameters_ |
