BALL::MMFF94StretchBendParameters Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94StretchBendParameters:
BALL::MMFF94ParametersBase

List of all members.

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 MMFF94StretchBendParametersoperator= (const MMFF94StretchBendParameters &param)
 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 &section) 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

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