BALL::LennardJones Class Reference
[Force
Field Parameters]
Lennard
Jones parameter section. More...
#include <lennardJones.h>
Public Types |
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Enums
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| enum | FormatType { A_B_FORMAT, EPSILON_R_FORMAT, SLATER_KIRKWOOD_FORMAT } |
Public Member Functions |
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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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| Values | getParameters (Atom::Type I, Atom::Type J) const |
| Returns the parameters for a given
atom type combination. |
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| bool | assignParameters (Values ¶meters, Atom::Type I, Atom::Type J) const |
| Assign the parameters for a given
atom type combination. |
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Constructors and Destructors
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| LennardJones () | |
| Default constructor. |
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| LennardJones (const LennardJones &lj) | |
| Copy constructor. |
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| virtual | ~LennardJones () |
| Destructor. |
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| virtual void | clear () |
| Clear method. |
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Assignment
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| const LennardJones & | operator= (const LennardJones &lj) |
| Assignment operator. |
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Predicates
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| bool | operator== (const LennardJones &lj) 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< float > | N_ |
| std::vector< float > | Aij_ |
| std::vector< float > | Bij_ |
| std::vector< bool > | is_defined_ |
| FormatType | format_ |
| std::vector< String > | names_ |
Detailed Description
Lennard Jones parameter section.This section reads parameters for a Lennard Jones potental (usually a 6-12 Potential). Parameters may be given in three different formats (no mixing of formats is allowed).
- A and B are given directly ( A_B_FORMAT )
- well depth and minimum radii ( EPSILON_R_FORMAT )
- Slater-Kirkwood parameters ( SLATER_KIRKWOOD_FORMAT )
If the Slater-Kirkwood format is used, the values for
and
are
calculated as follows (see e.g. Brooks et al., J. Comput. Chem,
4(2):187-217 (1983))
![\[ B_{ij} = \frac{3}{2} \left(\frac{1}{4 \pi \varepsilon_0}\right)^\frac{1}{2} \frac{e \hbar \sqrt{m_e} \alpha_i \alpha_j}{\sqrt{\frac{\alpha_i}{N_i} + \sqrt{\frac{\alpha_j}{N_j}}}} \]](form_67.png)
![\[ A_{ij} = \frac{1}2{} B_{ij} (R_i + R_j)^6 \]](form_68.png)
Member Function Documentation
| bool BALL::LennardJones::assignParameters | ( | 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::LennardJones::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::LennardJones::extractSection | ( | ForceFieldParameters & | parameters, | |
| const String & | section_name | |||
| ) | [virtual] |
Reads a parameter section from an INI file.
This method reads the section given in section from ini, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy access to this data.
