BALL::CharmmEEF1 Class Reference
[Force
Field Parameters]
Force Field
Parameter Section for CHARMM EEF1. More...
#include <charmmEEF1.h>
Inheritance diagram for BALL::CharmmEEF1:
[legend]
Classes |
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| struct | Data |
| ????? More... |
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| struct | Values |
| ????? More... |
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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) |
| ????? |
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| bool | hasParameters (Atom::Type I) const |
| Queries whether a parameter set is
defined for the given atom type. |
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| CharmmEEF1::Values | getParameters (Atom::Type I) const |
| Returns the parameters for a given
atom type combination. |
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| bool | assignParameters (CharmmEEF1::Values ¶meters, Atom::Type I) const |
| Assign the parameters for a given
atom type combination. |
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Constructors and Destructor
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| CharmmEEF1 () | |
| Default constructor. |
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| CharmmEEF1 (const CharmmEEF1 &charmm_EEF1) | |
| Copy constructor. |
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| virtual | ~CharmmEEF1 () |
| Destructor. |
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| virtual void | clear () |
| Clear method. |
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Assignment
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| const CharmmEEF1 & | operator= (const CharmmEEF1 &charmm_EEF1) |
| Assignment operator. |
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Predicates
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| bool | operator== (const CharmmEEF1 &charmm_EEF1) const |
| Equality operator. |
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Protected Attributes |
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| Size | number_of_atom_types_ |
| float * | V_ |
| float * | dG_ref_ |
| float * | dG_free_ |
| float * | dH_ref_ |
| float * | Cp_ref_ |
| float * | sig_w_ |
| float * | R_min_ |
| bool * | is_defined_ |
Detailed Description
Force Field Parameter Section for CHARMM EEF1.This class reads and administers a parameter set of solvation parameters for the CHARMM/EEF1 force field (Lazaridis, Karplus, ???).
- armmEEF1.h
Member Function Documentation
| bool BALL::CharmmEEF1::assignParameters | ( | CharmmEEF1::Values & | parameters, | |
| Atom::Type | I | |||
| ) | 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::CharmmEEF1::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.
