QuadraticAngleBend Class Reference
[Force Field Parameters]

QuadraticAngleBend. More...

#include <quadraticAngleBend.h>

Inheritance diagram for QuadraticAngleBend:

List of all members.

Public Types
enum	{ UNKNOWN }
Public Member Functions
	QuadraticAngleBend ()
	Default constructor.
virtual	~QuadraticAngleBend () throw ()
	Destructor.
virtual void	clear () throw ()
	Clear method.
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
	Reads a parameter section from an INI file.
virtual bool	extractSection (Parameters &parameters, const String &section_name)
	Reads a parameter section from an INI file.
bool	hasParameters (Atom::Type I, Atom::Type J, Atom::Type K) const
	Queries whether a parameter set is defined for the given atom types.
QuadraticAngleBend::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K) const
	Returns the parameters for a given atom type combination.
bool	assignParameters (QuadraticAngleBend::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K) const
	Assign the parameters for a given atom type combination.
Protected Attributes
Size	number_of_atom_types_
vector< Values >	values_
vector< Index >	value_index_

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Detailed Description

QuadraticAngleBend.

Molecular Mechanics Parameter: class describing the parameters required to implement a harmonic potential describing angle bends.

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Constructor & Destructor Documentation

QuadraticAngleBend::QuadraticAngleBend (   )

Default constructor.

virtual QuadraticAngleBend::~QuadraticAngleBend (   )  throw () [virtual]

Destructor.

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Member Function Documentation

bool QuadraticAngleBend::assignParameters (  QuadraticAngleBend::Values &  parameters, Atom::Type  I, Atom::Type  J, Atom::Type  K )  const

Assign the parameters for a given atom type combination. If no parameters are defined for this combination, false is returned and nothing is changed.

virtual void QuadraticAngleBend::clear (   )  throw () [virtual]

Clear method. Reimplemented from ParameterSection.

virtual bool QuadraticAngleBend::extractSection (  Parameters &  parameters, const String &  section_name )  [virtual]

Reads a parameter section from an INI file. This method reads the section given in section_name from ini_file, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy acces to the data. Parameters: parameters  the parameters defining the inifile to be read from section_name  the name of the section to be read (without the squared brackets) Returns: bool - true if the section could be read, false otherwise Reimplemented from ParameterSection.

virtual bool QuadraticAngleBend::extractSection (  ForceFieldParameters &  parameters, const String &  section_name )  [virtual]

Reads a parameter section from an INI file. This method reads the section given in section_name from ini_file, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy acces this data.

QuadraticAngleBend::Values QuadraticAngleBend::getParameters (  Atom::Type  I, Atom::Type  J, Atom::Type  K )  const

Returns the parameters for a given atom type combination.

bool QuadraticAngleBend::hasParameters (  Atom::Type  I, Atom::Type  J, Atom::Type  K )  const

Queries whether a parameter set is defined for the given atom types.