BALL::HybridisationProcessor Class Reference
[Miscellaneous]

#include <BALL/STRUCTURE/hybridisationProcessor.h>

Inheritance diagram for BALL::HybridisationProcessor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

List of all members.


Classes

struct  AtomNames_
struct  Default
 

Default values for options.

More...
struct  Elements_
struct  Method
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)
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
HybridisationProcessoroperator= (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_
StringHashMap< Elements_elements_
bool valid_
 

the Processors state



Public Attributes

Options options
 

options


void setDefaultOptions ()

Detailed Description

Hybridisation processor

Definition at line 42 of file hybridisationProcessor.h.


Constructor & Destructor Documentation

BALL::HybridisationProcessor::HybridisationProcessor (  ) 

default constructor

BALL::HybridisationProcessor::HybridisationProcessor ( const HybridisationProcessor hp  ) 

copy construcor

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

destructor


Member Function Documentation

double BALL::HybridisationProcessor::AverageBondAngle_ ( Atom a  )  [protected]

computes the averaged bond angle for the given Atom

BALL::HybridisationProcessor::BALL_CREATE ( HybridisationProcessor   ) 
vector< std::pair<String, Size> > BALL::HybridisationProcessor::getHybridisationMap (  )  [inline]

Return the atom_types--hybridisation Hashmap.

Definition at line 146 of file hybridisationProcessor.h.

Size BALL::HybridisationProcessor::getNumberOfHybridisationStatesSet (  ) 

Return the number of hybridisation states set during the last application.

virtual Processor::Result BALL::HybridisationProcessor::operator() ( AtomContainer ac  )  [virtual]

operator () for the processor

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

HybridisationProcessor& BALL::HybridisationProcessor::operator= ( const HybridisationProcessor hp  ) 

assignment operator

bool BALL::HybridisationProcessor::readAndInitBondAnglesFromFile_ ( const String file_name = ""  )  throw (Exception::FileNotFound) [protected]
bool BALL::HybridisationProcessor::readAtomTypeSmartsFromFile_ ( const String file_name = ""  )  throw (Exception::FileNotFound) [protected]

method to read the paramter file

void BALL::HybridisationProcessor::setAtomTypeSmarts ( const String file_name  )  throw (Exception::FileNotFound)

sets the parameters file

void BALL::HybridisationProcessor::setDefaultOptions (  ) 

reset the options to default values

virtual bool BALL::HybridisationProcessor::start (  )  [virtual]

processor method which is called before the operator () call

Reimplemented from BALL::UnaryProcessor< AtomContainer >.


Member Data Documentation

vector< std::pair<String, Size> > BALL::HybridisationProcessor::atom_type_smarts_ [protected]

structure where atom type smarts and the corresponding hybridisation states are stored in

Definition at line 198 of file hybridisationProcessor.h.

Contains the bond angles and their atom types. The bond angles are stored in 'rad'.

Definition at line 203 of file hybridisationProcessor.h.

Maps the atom types onto their elements

Definition at line 209 of file hybridisationProcessor.h.

number of bonds, which are created during the processor call

Definition at line 195 of file hybridisationProcessor.h.

options

Definition at line 160 of file hybridisationProcessor.h.

the Processors state

Definition at line 213 of file hybridisationProcessor.h.


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