BALL::MMFF94StretchBendParameters Class Reference
[MMFF94 Force
Field.]
MMFF94 parameters for
stretch-bend interactions (see MMFFSTBN.PAR). More...
#include <MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94StretchBendParameters:
[legend]
Public Types |
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typedef HashMap<
Position, pair< double, double > > |
StretchBendMap |
| Map with the force constant and
reference angle. |
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Public Member Functions |
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| MMFF94StretchBendParameters () | |
| Default constructor. |
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| virtual | ~MMFF94StretchBendParameters () |
| Destructor. |
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| const MMFF94StretchBendParameters & | operator= (const MMFF94StretchBendParameters ¶m) |
| Assignment operator. |
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| virtual void | clear () |
| Clear method. |
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| bool | assignParameters (Position stretch_bend_type, const Atom &atom1, const Atom &atom2, const Atom &atom3, double &kba_ijk, double &kba_kji) const |
| bool | readEmpiricalParameters (Parameters &p, const String §ion) throw (Exception::FileNotFound) |
| read parameters for stretch-bends
and for assignment by periodic table row |
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Protected Member Functions |
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| virtual bool | setup_ (const vector< vector< String > > &) |
| Position | getIndex_ (Position stretch_bend_type, Position atom_type1, Position atom_type2, Position atom_type3) const |
| Position | getIndexByRow_ (Position r1, Position r2, Position r3) const |
Protected Attributes |
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| StretchBendMap | parameters_ |
| parameters |
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| StretchBendMap | buffered_parameters_ |
| StretchBendMap | parameters_by_row_ |
