BALL::Templates Class Reference
[Force Field Parameters]

#include <BALL/MOLMEC/PARAMETER/templates.h>

Inheritance diagram for BALL::Templates:

Public Member Functions
Constructors and Destructors

	Templates ()
	Templates (const Templates &templates, bool deep=true)
virtual	~Templates ()
virtual void	clear ()


virtual bool	extractSection (Parameters &parameters, const String &section_name)
float	getCharge (const String &name) const
String	getTypeName (const String &name) const
bool	has (const String &name) const
void	assign (System &system, bool overwrite_existing_typenames=true, bool overwrite_non_zero_charges=true) const
void	assignCharges (System &system, bool overwrite_non_zero_charges=true) const
void	assignTypeNames (System &system, bool overwrite_existing_typenames=true) const
Assignment

Templates &	operator= (const Templates &templates)
void	setMaximumUnassignedAtoms (Size nr)
Size	getMaximumUnassignedAtoms () const
Size	getNumberOfUnassignedAtoms () const
	Get the number of atoms, for which the assignment failed.
HashSet< const Atom * > &	getUnassignedAtoms ()
	Get the atoms, for which the assignment failed.
Protected Attributes
StringHashMap< float >	charges_
StringHashMap< String >	type_names_
HashSet< const Atom * >	unassigned_atoms_
Size	max_number_unassigned_atoms_

Detailed Description

Force Field Residue Template Class.

Definition at line 31 of file templates.h.

Constructor & Destructor Documentation

BALL::Templates::Templates ( )

Default constructor.

BALL::Templates::Templates	(	const Templates &	templates,
		bool	deep = `true`
	)

Copy constructor.

virtual BALL::Templates::~Templates ( ) [virtual]

Destructor.

Member Function Documentation

void BALL::Templates::assign	(	System &	system,
		bool	overwrite_existing_typenames = `true`,
		bool	overwrite_non_zero_charges = `true`
	)			const

Assign charges and type names

void BALL::Templates::assignCharges	(	System &	system,
		bool	overwrite_non_zero_charges = `true`
	)			const

Assign charges and type names

void BALL::Templates::assignTypeNames	(	System &	system,
		bool	overwrite_existing_typenames = `true`
	)			const

Assign type names

virtual void BALL::Templates::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::Templates::extractSection	(	Parameters &	parameters,
		const String &	section_name
	)			`[virtual]`

Parameter extraction 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. The section is typically entitled ChargesAndTypeNames.

Reimplemented from BALL::ParameterSection.

float BALL::Templates::getCharge ( const String & name ) const

Returns the numeric type for a given string.

Size BALL::Templates::getMaximumUnassignedAtoms ( ) const

Get the number of atoms, for which the assignment can fail, until the assign() methods aborts and return false.

Size BALL::Templates::getNumberOfUnassignedAtoms ( ) const

Get the number of atoms, for which the assignment failed.

String BALL::Templates::getTypeName ( const String & name ) const

Returns the name for a given index

HashSet<const Atom*>& BALL::Templates::getUnassignedAtoms ( )

Get the atoms, for which the assignment failed.

bool BALL::Templates::has ( const String & name ) const