BALL::MMFF94StretchBendParameters Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94StretchBendParameters:
Public Types | |
| typedef HashMap< Position, pair< double, double > > | StretchBendMap |
Map with the force constant and reference angle. | |
Public Member Functions | |
| MMFF94StretchBendParameters () | |
Default constructor. | |
| virtual | ~MMFF94StretchBendParameters () |
Destructor. | |
| const MMFF94StretchBendParameters & | operator= (const MMFF94StretchBendParameters ¶m) |
Assignment operator. | |
| virtual void | clear () |
Clear method. | |
| 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 | |
Protected Member Functions | |
| 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 | |
| StretchBendMap | parameters_ |
parameters | |
| StretchBendMap | buffered_parameters_ |
| StretchBendMap | parameters_by_row_ |
Detailed Description
MMFF94 parameters for stretch-bend interactions (see MMFFSTBN.PAR)
Member Typedef Documentation
| typedef HashMap<Position, pair<double, double> > BALL::MMFF94StretchBendParameters::StretchBendMap |
Map with the force constant and reference angle.
Constructor & Destructor Documentation
| BALL::MMFF94StretchBendParameters::MMFF94StretchBendParameters | ( | ) |
Default constructor.
| virtual BALL::MMFF94StretchBendParameters::~MMFF94StretchBendParameters | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| bool BALL::MMFF94StretchBendParameters::assignParameters | ( | Position | stretch_bend_type, | |
| const Atom & | atom1, | |||
| const Atom & | atom2, | |||
| const Atom & | atom3, | |||
| double & | kba_ijk, | |||
| double & | kba_kji | |||
| ) | const |
| virtual void BALL::MMFF94StretchBendParameters::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
| Position BALL::MMFF94StretchBendParameters::getIndex_ | ( | Position | stretch_bend_type, | |
| Position | atom_type1, | |||
| Position | atom_type2, | |||
| Position | atom_type3 | |||
| ) | const [protected] |
| Position BALL::MMFF94StretchBendParameters::getIndexByRow_ | ( | Position | r1, | |
| Position | r2, | |||
| Position | r3 | |||
| ) | const [protected] |
| const MMFF94StretchBendParameters& BALL::MMFF94StretchBendParameters::operator= | ( | const MMFF94StretchBendParameters & | param | ) |
Assignment operator.
| bool BALL::MMFF94StretchBendParameters::readEmpiricalParameters | ( | Parameters & | p, | |
| const String & | section | |||
| ) | throw (Exception::FileNotFound) |
read parameters for stretch-bends and for assignment by periodic table row
| virtual bool BALL::MMFF94StretchBendParameters::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
Member Data Documentation
StretchBendMap BALL::MMFF94StretchBendParameters::buffered_parameters_ [mutable, protected] |
parameters