BALL::Potential1210 Class Reference

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

Inheritance diagram for BALL::Potential1210:

Classes
struct	Values
struct	Data

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 Potential1210 &	operator= (const Potential1210 &pot1210)
Public Member Functions inherited from BALL::ParameterSection
	ParameterSection ()
	ParameterSection (const ParameterSection &parameter_section)
virtual	~ParameterSection ()
bool	extractSection (Parameters &parameters, const String &section_name)
const String &	getSectionName () const
const String &	getValue (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 String &	getValue (Position key_index, Position variable_index) const
const String &	getKey (Position key_index) const
const ParameterSection &	operator= (const ParameterSection &section)
virtual bool	isValid () const
bool	operator== (const ParameterSection &parameter_section) const

Predicates
Size	number_of_atom_types_
std::vector< float >	A_
std::vector< float >	B_
std::vector< bool >	is_defined_
std::vector< String >	names_
bool	operator== (const Potential1210 &pot1210) const

Additional Inherited Members
Options	options
Static Public Attributes inherited from BALL::ParameterSection
static const String	UNDEFINED
String	section_name_
String	format_line_
StringHashMap< Index >	section_entries_
StringHashMap< Index >	variable_names_
std::vector< String >	entries_
std::vector< String >	keys_
Size	number_of_variables_
std::vector< float >	version_
bool	valid_

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

anonymous enum

Enumerator
UNKNOWN

Definition at line 30 of file potential1210.h.

Constructor & Destructor Documentation

Potential1210() [1/2]

BALL::Potential1210::Potential1210

(

)

Default constructor.

Potential1210() [2/2]

BALL::Potential1210::Potential1210

(

const Potential1210 &

pot1210

)

Copy constructor.

~Potential1210()

virtual BALL::Potential1210::~Potential1210 ( )

virtual

Destructor.

Member Function Documentation

assignParameters()

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.

clear()

virtual void BALL::Potential1210::clear ( )

virtual

Clear method.

Reimplemented from BALL::ParameterSection.

extractSection() [1/2]

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.

extractSection() [2/2]

virtual bool BALL::Potential1210::extractSection ( Parameters & parameters, const String & section_name )

virtual

getParameters()

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

Returns the parameters for a given atom type combination.

hasParameters()

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

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

operator=()

const Potential1210 & BALL::Potential1210::operator=

(

const Potential1210 &

pot1210

)

Assignment operator

operator==()

bool BALL::Potential1210::operator==

(

const Potential1210 &

pot1210

)

const

Equality operator

Member Data Documentation

A_

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

protected

Definition at line 127 of file potential1210.h.

B_

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

protected

Definition at line 129 of file potential1210.h.

is_defined_

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

protected

Definition at line 131 of file potential1210.h.

names_

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

protected

Definition at line 133 of file potential1210.h.

number_of_atom_types_

Size BALL::Potential1210::number_of_atom_types_

protected

Definition at line 125 of file potential1210.h.