BALL  1.4.1
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BALL::Potential1210 Class Reference

#include <BALL/MOLMEC/PARAMETER/potential1210.h>

Inheritance diagram for BALL::Potential1210:
BALL::ParameterSection

Classes

struct  Data
struct  Values

Public Types

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

Public Member Functions

Constructors and Destructor.
 Potential1210 ()
 Potential1210 (const Potential1210 &pot1210)
virtual ~Potential1210 ()
virtual void clear ()
Parameter extraction
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) const
Potential1210::Values getParameters (Atom::Type I, Atom::Type J) const
bool assignParameters (Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const
Assignment
const Potential1210operator= (const Potential1210 &pot1210)
Predicates
bool operator== (const Potential1210 &pot1210) 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_
std::vector< floatA_
std::vector< floatB_
std::vector< boolis_defined_
std::vector< Stringnames_
- 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

Potential1210.

Molecular Mechanics Parameter: class describing the parameters required for a 12-10 (hydrogen bond) potential.

Definition at line 25 of file potential1210.h.

Member Enumeration Documentation

anonymous enum
Enumerator:
UNKNOWN 

Definition at line 30 of file potential1210.h.

Constructor & Destructor Documentation

BALL::Potential1210::Potential1210 ( )

Default constructor.

BALL::Potential1210::Potential1210 ( const Potential1210 pot1210)

Copy constructor.

virtual BALL::Potential1210::~Potential1210 ( )
virtual

Destructor.

Member Function Documentation

bool BALL::Potential1210::assignParameters ( Potential1210::Values parameters,
Atom::Type  I,
Atom::Type  J 
) 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::Potential1210::clear ( )
virtual

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::Potential1210::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::Potential1210::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.

Potential1210::Values BALL::Potential1210::getParameters ( Atom::Type  I,
Atom::Type  J 
) const

Returns the parameters for a given atom type combination.

bool BALL::Potential1210::hasParameters ( Atom::Type  I,
Atom::Type  J 
) const

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

const Potential1210& BALL::Potential1210::operator= ( const Potential1210 pot1210)

Assignment operator

bool BALL::Potential1210::operator== ( const Potential1210 pot1210) const

Equality operator

Member Data Documentation

std::vector<float> BALL::Potential1210::A_
protected

Definition at line 127 of file potential1210.h.

std::vector<float> BALL::Potential1210::B_
protected

Definition at line 129 of file potential1210.h.

std::vector<bool> BALL::Potential1210::is_defined_
protected

Definition at line 131 of file potential1210.h.

std::vector<String> BALL::Potential1210::names_
protected

Definition at line 133 of file potential1210.h.

Size BALL::Potential1210::number_of_atom_types_
protected

Definition at line 125 of file potential1210.h.