BALL  1.4.79
Classes | Public Types | Protected Attributes | List of all members
BALL::CosineTorsion Class Reference

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

Inheritance diagram for BALL::CosineTorsion:
BALL::ParameterSection

Classes

struct  Data
 
struct  SingleData
 
struct  SingleValues
 
struct  Values
 

Public Types

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

Public Member Functions

Constructors and Destructors
 CosineTorsion ()
 
 CosineTorsion (const CosineTorsion &cosine_torsion)
 
virtual ~CosineTorsion ()
 
virtual void clear ()
 
Accessors
virtual bool extractSection (ForceFieldParameters &parameters, const String &section_name)
 
virtual bool extractSection (Parameters &parameters, const String &section_name)
 
bool hasParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
 
CosineTorsion::Values getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
 
bool assignParameters (CosineTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
 
Assignment
CosineTorsionoperator= (const CosineTorsion &cosine_torsion)
 
Predicates
bool operator== (const CosineTorsion &cosine_torsion) const
 
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 
 ParameterSection (const ParameterSection &parameter_section)
 
virtual ~ParameterSection ()
 
bool extractSection (Parameters &parameters, const String &section_name)
 
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

Cosine Torsion.

Molecular Mechanics Parameter: class describing the parameter section required for torsions using a cosine type potential function.

Definition at line 25 of file cosineTorsion.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum
Enumerator
UNKNOWN 

Definition at line 30 of file cosineTorsion.h.

Constructor & Destructor Documentation

◆ CosineTorsion() [1/2]

BALL::CosineTorsion::CosineTorsion ( )

Default constructor.

◆ CosineTorsion() [2/2]

BALL::CosineTorsion::CosineTorsion ( const CosineTorsion cosine_torsion)

Copy constructor

◆ ~CosineTorsion()

virtual BALL::CosineTorsion::~CosineTorsion ( )
virtual

Destructor.

Member Function Documentation

◆ assignParameters()

bool BALL::CosineTorsion::assignParameters ( CosineTorsion::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.

◆ clear()

virtual void BALL::CosineTorsion::clear ( )
virtual

Clear method.

Reimplemented from BALL::ParameterSection.

◆ extractSection() [1/2]

virtual bool BALL::CosineTorsion::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.

◆ extractSection() [2/2]

virtual bool BALL::CosineTorsion::extractSection ( Parameters parameters,
const String section_name 
)
virtual

◆ getParameters()

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

Returns the parameters for a given atom type combination.

◆ hasParameters()

bool BALL::CosineTorsion::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.

◆ operator=()

CosineTorsion& BALL::CosineTorsion::operator= ( const CosineTorsion cosine_torsion)

Assignment operator

◆ operator==()

bool BALL::CosineTorsion::operator== ( const CosineTorsion cosine_torsion) const

Equality operator

Member Data Documentation

◆ number_of_atom_types_

Size BALL::CosineTorsion::number_of_atom_types_
protected

Definition at line 231 of file cosineTorsion.h.

◆ torsion_hash_map_

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

Definition at line 235 of file cosineTorsion.h.

◆ torsions_

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

Definition at line 233 of file cosineTorsion.h.