BALL  1.4.1
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BALL::QuadraticImproperTorsion Class Reference

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

Inheritance diagram for BALL::QuadraticImproperTorsion:
BALL::ParameterSection

Classes

struct  Data
struct  Values

Public Types

enum  { UNKNOWN }
- Public Types inherited from BALL::ParameterSection
enum  { MAX_FIELDS = 20 }

Public Member Functions

bool hasParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
QuadraticImproperTorsion::Values getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
bool assignParameters (QuadraticImproperTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
Constructors and destructor
 QuadraticImproperTorsion ()
 QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion)
virtual ~QuadraticImproperTorsion ()
virtual void clear ()
Parameter extraction
virtual bool extractSection (ForceFieldParameters &parameters, const String &section_name)
virtual bool extractSection (Parameters &parameters, const String &section_name)
Assignment
const QuadraticImproperTorsionoperator= (const QuadraticImproperTorsion &torsion)
Predicates
bool operator== (const QuadraticImproperTorsion &torsion) const
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 ParameterSection (const ParameterSection &parameter_section)
virtual ~ParameterSection ()
const StringgetSectionName () const
const StringgetValue (const String &key, const String &variable) const
bool has (const String &key, const String &variable) const
bool has (const String &key) const
bool hasVariable (const String &variable) const
Position getColumnIndex (const String &variable) const
Size getNumberOfVariables () const
Size getNumberOfKeys () const
const StringgetValue (Position key_index, Position variable_index) const
const StringgetKey (Position key_index) const
const ParameterSectionoperator= (const ParameterSection &section)
virtual bool isValid () const
bool operator== (const ParameterSection &parameter_section) const

Protected Attributes

Size number_of_atom_types_
vector< Valuestorsions_
HashMap< Size, Sizetorsion_hash_map_
- Protected Attributes inherited from BALL::ParameterSection
String section_name_
String format_line_
StringHashMap< Indexsection_entries_
StringHashMap< Indexvariable_names_
std::vector< Stringentries_
std::vector< Stringkeys_
Size number_of_variables_
std::vector< floatversion_
bool valid_

Additional Inherited Members

- Public Attributes inherited from BALL::ParameterSection
Options options
- Static Public Attributes inherited from BALL::ParameterSection
static const String UNDEFINED

Detailed Description

QuadraticImproperTorsion.

Definition at line 27 of file quadraticImproperTorsion.h.

Member Enumeration Documentation

anonymous enum
Enumerator:
UNKNOWN 

Definition at line 32 of file quadraticImproperTorsion.h.

Constructor & Destructor Documentation

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion ( )

Default constructor.

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion ( const QuadraticImproperTorsion torsion)

Copy constructor.

virtual BALL::QuadraticImproperTorsion::~QuadraticImproperTorsion ( )
virtual

Destructor.

Member Function Documentation

bool BALL::QuadraticImproperTorsion::assignParameters ( QuadraticImproperTorsion::Values parameters,
Atom::Type  I,
Atom::Type  J,
Atom::Type  K,
Atom::Type  L 
) 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 BALL::QuadraticImproperTorsion::clear ( )
virtual

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::QuadraticImproperTorsion::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.

virtual bool BALL::QuadraticImproperTorsion::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
parametersthe parameters defining the inifile to be read from
section_namethe name of the section to be read (without the squared brackets)
Returns
bool - true if the section could be read, false otherwise

Reimplemented from BALL::ParameterSection.

QuadraticImproperTorsion::Values BALL::QuadraticImproperTorsion::getParameters ( Atom::Type  I,
Atom::Type  J,
Atom::Type  K,
Atom::Type  L 
) const

Returns the parameters for a given atom type combination.

bool BALL::QuadraticImproperTorsion::hasParameters ( Atom::Type  I,
Atom::Type  J,
Atom::Type  K,
Atom::Type  L 
) const

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

const QuadraticImproperTorsion& BALL::QuadraticImproperTorsion::operator= ( const QuadraticImproperTorsion torsion)

Assignment operator

bool BALL::QuadraticImproperTorsion::operator== ( const QuadraticImproperTorsion torsion) const

Equality operator

Member Data Documentation

Size BALL::QuadraticImproperTorsion::number_of_atom_types_
protected

Definition at line 148 of file quadraticImproperTorsion.h.

HashMap<Size, Size> BALL::QuadraticImproperTorsion::torsion_hash_map_
protected

Definition at line 152 of file quadraticImproperTorsion.h.

vector<Values> BALL::QuadraticImproperTorsion::torsions_
protected

Definition at line 150 of file quadraticImproperTorsion.h.