BALL::Potential1210 Class Reference
[Force
Field Parameters]
Potential1210. More...
#include <potential1210.h>
Public Types |
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| enum | { UNKNOWN } |
Public Member Functions |
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Constructors and Destructor.
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| Potential1210 () | |
| Default constructor. |
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| Potential1210 (const Potential1210 &pot1210) | |
| Copy constructor. |
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| virtual | ~Potential1210 () |
| Destructor. |
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| virtual void | clear () |
| Clear method. |
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Parameter extraction
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| virtual bool | extractSection (ForceFieldParameters ¶meters, const String §ion_name) |
| Reads a parameter section from an
INI file. |
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| virtual bool | extractSection (Parameters ¶meters, const String §ion_name) |
| Reads a parameter section from an
INI file. |
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| bool | hasParameters (Atom::Type I, Atom::Type J) const |
| Queries whether a parameter set is
defined for the given atom types. |
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| Potential1210::Values | getParameters (Atom::Type I, Atom::Type J) const |
| Returns the parameters for a given
atom type combination. |
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| bool | assignParameters (Potential1210::Values ¶meters, Atom::Type I, Atom::Type J) const |
| Assign the parameters for a given
atom type combination. |
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Assignment
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| const Potential1210 & | operator= (const Potential1210 &pot1210) |
| Assignment operator. |
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Predicates
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| bool | operator== (const Potential1210 &pot1210) const |
| Equality operator. |
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Protected Attributes |
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| Size | number_of_atom_types_ |
| std::vector< float > | A_ |
| std::vector< float > | B_ |
| std::vector< bool > | is_defined_ |
| std::vector< String > | names_ |
Detailed Description
Potential1210.Molecular Mechanics Parameter: class describing the parameters required for a 12-10 (hydrogen bond) potential.
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 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:
-
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 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.
