BALL  1.4.1
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BALL::CharmmEEF1 Class Reference

#include <BALL/MOLMEC/PARAMETER/charmmEEF1.h>

Inheritance diagram for BALL::CharmmEEF1:
BALL::ParameterSection

List of all members.

Classes

struct  Data
struct  Values

Public Member Functions

virtual bool extractSection (ForceFieldParameters &parameters, const String &section_name)
virtual bool extractSection (Parameters &parameters, const String &section_name)
bool hasParameters (Atom::Type I) const
CharmmEEF1::Values getParameters (Atom::Type I) const
bool assignParameters (CharmmEEF1::Values &parameters, Atom::Type I) const
Constructors and Destructor
 CharmmEEF1 ()
 CharmmEEF1 (const CharmmEEF1 &charmm_EEF1)
virtual ~CharmmEEF1 ()
virtual void clear ()
Assignment
const CharmmEEF1operator= (const CharmmEEF1 &charmm_EEF1)
Predicates
bool operator== (const CharmmEEF1 &charmm_EEF1) const

Protected Attributes

Size number_of_atom_types_
floatV_
floatdG_ref_
floatdG_free_
floatdH_ref_
floatCp_ref_
floatsig_w_
floatR_min_
boolis_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

Definition at line 28 of file charmmEEF1.h.


Constructor & Destructor Documentation

Default constructor.

BALL::CharmmEEF1::CharmmEEF1 ( const CharmmEEF1 charmm_EEF1)

Copy constructor

virtual BALL::CharmmEEF1::~CharmmEEF1 ( ) [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::CharmmEEF1::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

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.

virtual bool BALL::CharmmEEF1::extractSection ( Parameters parameters,
const String section_name 
) [virtual]

?????

Reimplemented from BALL::ParameterSection.

Returns the parameters for a given atom type combination.

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

const CharmmEEF1& BALL::CharmmEEF1::operator= ( const CharmmEEF1 charmm_EEF1)

Assignment operator

bool BALL::CharmmEEF1::operator== ( const CharmmEEF1 charmm_EEF1) const

Equality operator


Member Data Documentation

Definition at line 152 of file charmmEEF1.h.

Definition at line 146 of file charmmEEF1.h.

Definition at line 143 of file charmmEEF1.h.

Definition at line 149 of file charmmEEF1.h.

Definition at line 161 of file charmmEEF1.h.

Definition at line 137 of file charmmEEF1.h.

Definition at line 158 of file charmmEEF1.h.

Definition at line 155 of file charmmEEF1.h.

Definition at line 140 of file charmmEEF1.h.

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