BALL::HybridisationProcessor Class Reference
[Miscellaneous]

Hybridisation processor. More...

#include <hybridisationProcessor.h>

Inheritance diagram for BALL::HybridisationProcessor:

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List of all members.

Classes
struct	AtomNames_
	The atom names for each bond angle. More...
struct	Default
	Default values for options. More...
struct	Elements_
	Struct for atom types and hybridization states. More...
struct	Option
	Option names. More...
Public Member Functions
Constructors and Destructors
	BALL_CREATE (HybridisationProcessor)
	HybridisationProcessor ()
	default constructor
	HybridisationProcessor (const HybridisationProcessor &hp)
	copy construcor
	HybridisationProcessor (const String &smarts_file_name, const String &ff_file_name) throw (Exception::FileNotFound)
	Constructor with parameter filename for the smarts based algorithm and parameter filename for the force field based method.
virtual	~HybridisationProcessor ()
	destructor
Processor-related methods
virtual bool	start ()
	processor method which is called before the operator () call
virtual Processor::Result	operator() (AtomContainer &ac)
	operator () for the processor
Accessors
Size	getNumberOfHybridisationStatesSet ()
	Return the number of hybridisation states set during the last application.
void	setAtomTypeSmarts (const String &file_name) throw (Exception::FileNotFound)
	sets the parameters file
vector< std::pair< String, Size > >	getHybridisationMap ()
	Return the atom_types--hybridisation Hashmap.
Assignment
HybridisationProcessor &	operator= (const HybridisationProcessor &hp)
	assignment operator
Protected Member Functions
bool	readAtomTypeSmartsFromFile_ (const String &file_name="") throw (Exception::FileNotFound)
	method to read the paramter file
bool	readAndInitBondAnglesFromFile_ (const String &file_name="") throw (Exception::FileNotFound)
double	AverageBondAngle_ (Atom *a)
	computes the averaged bond angle for the given Atom
Protected Attributes
Size	num_hybridisation_states_
	number of bonds, which are created during the processor call
vector< std::pair< String, Size > >	atom_type_smarts_
	structure where atom type smarts and the corresponding hybridisation states are stored in
StringHashMap< StringHashMap < StringHashMap< std::multimap < float, AtomNames_ > > > >	bond_angles_
	Contains the bond angles and their atom types.
StringHashMap< Elements_ >	elements_
	Maps the atom types onto their elements.
bool	valid_
	the Processors state
Public Attributes
Options	options
	options
void	setDefaultOptions ()
	reset the options to default values

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Detailed Description

Hybridisation processor.

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Member Data Documentation

StringHashMap<StringHashMap<StringHashMap<std::multimap<float, AtomNames_> > > > BALL::HybridisationProcessor::bond_angles_ [protected]

Contains the bond angles and their atom types.

The bond angles are stored in 'rad'.