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

List of all members.

Classes

struct  Data
struct  Values

Public Types

enum  { UNKNOWN }

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

Protected Attributes

Size number_of_atom_types_
std::vector< floatA_
std::vector< floatB_
std::vector< boolis_defined_
std::vector< Stringnames_

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

Default constructor.

Copy constructor.

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

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::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.

Returns the parameters for a given atom type combination.

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.

Definition at line 125 of file potential1210.h.

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