Potential1210 Class Reference
[Force Field Parameters]

Potential1210. More...

#include <potential1210.h>

Inheritance diagram for Potential1210:

List of all members.

Public Types
enum	{ UNKNOWN }
Public Member Functions
Constructors and Destructor.
	Potential1210 () throw ()
	Default constructor.
	Potential1210 (const Potential1210 &pot1210) throw ()
	Copy constructor.
virtual	~Potential1210 () throw ()
	Destructor.
virtual void	clear () throw ()
	Clear method.
Parameter extraction
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
virtual bool	extractSection (Parameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
bool	hasParameters (Atom::Type I, Atom::Type J) const throw ()
	Queries whether a parameter set is defined for the given atom types.
Potential1210::Values	getParameters (Atom::Type I, Atom::Type J) const throw ()
	Returns the parameters for a given atom type combination.
bool	assignParameters (Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const throw ()
	Assign the parameters for a given atom type combination.
Assignment
const Potential1210 &	operator= (const Potential1210 &pot1210) throw ()
	Assignment operator.
Predicates
bool	operator== (const Potential1210 &pot1210) const throw ()
	Equality operator.
Protected Attributes
Size	number_of_atom_types_
std::vector< float >	A_
std::vector< float >	B_
std::vector< bool >	is_defined_
std::vector< String >	names_

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Detailed Description

Potential1210.

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

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Constructor & Destructor Documentation

Potential1210::Potential1210 (   )  throw ()

Default constructor.

Potential1210::Potential1210 (  const Potential1210 &  pot1210  )  throw ()

Copy constructor.

virtual Potential1210::~Potential1210 (   )  throw () [virtual]

Destructor.

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Member Function Documentation

bool Potential1210::assignParameters (  Potential1210::Values &  parameters, Atom::Type  I, Atom::Type  J )  const throw ()

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 Potential1210::clear (   )  throw () [virtual]

Clear method. Reimplemented from ParameterSection.

virtual bool Potential1210::extractSection (  Parameters &  parameters, const String &  section_name )  throw () [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: parameters  the parameters defining the inifile to be read from section_name  the name of the section to be read (without the squared brackets) Returns: bool - true if the section could be read, false otherwise Reimplemented from ParameterSection.

virtual bool Potential1210::extractSection (  ForceFieldParameters &  parameters, const String &  section_name )  throw () [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.

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

Returns the parameters for a given atom type combination.

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

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