BALL  1.4.1
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Classes | Public Types | Public Member Functions | Protected Attributes
BALL::QuadraticBondStretch Class Reference

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

Inheritance diagram for BALL::QuadraticBondStretch:
BALL::ParameterSection

List of all members.

Classes

struct  Data
struct  Values

Public Types

enum  { UNKNOWN }

Public Member Functions

 QuadraticBondStretch ()
virtual ~QuadraticBondStretch ()
virtual void clear ()
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
QuadraticBondStretch::Values getParameters (Atom::Type I, Atom::Type J) const
bool assignParameters (QuadraticBondStretch::Values &parameters, Atom::Type I, Atom::Type J) const

Protected Attributes

Size number_of_atom_types_
floatk_
floatr0_
boolis_defined_
Stringnames_

Detailed Description

QuadraticBondStretch.

Molecular Mechanics Parameter: class describing the parameters required for a harmonic stretch potential.

Definition at line 25 of file quadraticBondStretch.h.


Member Enumeration Documentation

anonymous enum
Enumerator:
UNKNOWN 

Definition at line 30 of file quadraticBondStretch.h.


Constructor & Destructor Documentation

Default constructor.

Destructor.


Member Function Documentation

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::QuadraticBondStretch::clear ( ) [virtual]

Clear method

Reimplemented from BALL::ParameterSection.

virtual bool BALL::QuadraticBondStretch::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::QuadraticBondStretch::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.

Returns the parameters for a given atom type combination.

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


Member Data Documentation

Definition at line 96 of file quadraticBondStretch.h.

Definition at line 92 of file quadraticBondStretch.h.

Definition at line 98 of file quadraticBondStretch.h.

Definition at line 90 of file quadraticBondStretch.h.

Definition at line 94 of file quadraticBondStretch.h.

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