BALL::MMFF94StretchParameters Class Reference
[MMFF94 Force
Field.]
MMFF94 parameters for bond
stretching (see MMFFBOND.PAR). More...
#include <MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94StretchParameters:
[legend]
Public Types |
|
|
typedef HashMap<
Position, BondData > |
StretchMap |
|
typedef HashMap<
Position, EmpiricalBondData > |
EmpiricalStretchMap |
Public Member Functions |
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| MMFF94StretchParameters () | |
| Default constructor. |
|
| virtual | ~MMFF94StretchParameters () |
| Destructor. |
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| const MMFF94StretchParameters & | operator= (const MMFF94StretchParameters ¶m) |
| Assignment operator. |
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| virtual void | clear () |
| Clear method. |
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| bool | assignParameters (Position type1, Position type2, BondData &data) const |
| bool | readEmpiricalParameters (Parameters &p, const String §ion) |
| const StretchMap & | getBondParameters () const |
| const EmpiricalStretchMap & | getEmpiricalParameters () const |
Static Public Attributes |
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| static double | radii [] |
| static double | electronegatives [] |
Protected Member Functions |
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| virtual bool | setup_ (const vector< vector< String > > &) |
Protected Attributes |
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| StretchMap | parameters_ |
| standard parameters |
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| StretchMap | buffered_parameters_ |
| EmpiricalStretchMap | empirical_parameters_ |
