AtomTypes Class Reference
[Force Field Parameters]

Force Field Atom Type Class. More...

#include <atomTypes.h>

Inheritance diagram for AtomTypes:

List of all members.

Public Member Functions
Constructors and Destructors
	AtomTypes () throw ()
	Default constructor.
	AtomTypes (const AtomTypes &atom_types) throw ()
	Copy constructor.
virtual	~AtomTypes () throw ()
	Destructor.
virtual bool	extractSection (Parameters &parameters, const String &section_name="AtomTypes") throw ()
	Reads a parameter section from an INI file.
Atom::Type	getType (const String &name) const throw ()
	Returns the numeric type for a given string.
bool	hasType (const String &name) const throw ()
	Queries whether a given atom type is defined.
String	getTypeName (Atom::Type type) const throw ()
	Returns the name for a given index.
Size	getNumberOfTypes () const throw ()
Assignment
virtual void	clear () throw ()
	Clear method.
AtomTypes &	operator= (const AtomTypes &atom_types) throw ()
	Assignment operator.
Predicates
bool	operator== (const AtomTypes &atom_types) const throw ()
	Equality operator.
Protected Attributes
StringHashMap< Atom::Type >	type_map_
vector< String >	names_

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Detailed Description

Force Field Atom Type Class.

Molecular Mechanics Parameter: class describing the atom type section of a parameter file.

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Constructor & Destructor Documentation

AtomTypes::AtomTypes (   )  throw ()

Default constructor.

AtomTypes::AtomTypes (  const AtomTypes &  atom_types  )  throw ()

Copy constructor.

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

Destructor.

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Member Function Documentation

virtual bool AtomTypes::extractSection (  Parameters &  parameters, const String &  section_name = "AtomTypes" )  throw () [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. Reimplemented from ParameterSection.

Atom::Type AtomTypes::getType (  const String &  name  )  const throw ()

Returns the numeric type for a given string.

AtomTypes& AtomTypes::operator= (  const AtomTypes &  atom_types  )  throw ()

Assignment operator. Parameters: atom_types  the atom types object to be copied