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

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
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 ParameterSection (const ParameterSection &parameter_section)
virtual ~ParameterSection ()
const StringgetSectionName () const
const StringgetValue (const String &key, const String &variable) const
bool has (const String &key, const String &variable) const
bool has (const String &key) const
bool hasVariable (const String &variable) const
Position getColumnIndex (const String &variable) const
Size getNumberOfVariables () const
Size getNumberOfKeys () const
const StringgetValue (Position key_index, Position variable_index) const
const StringgetKey (Position key_index) const
const ParameterSectionoperator= (const ParameterSection &section)
virtual bool isValid () const
bool operator== (const ParameterSection &parameter_section) const

Protected Attributes

Size number_of_atom_types_
floatV_
floatdG_ref_
floatdG_free_
floatdH_ref_
floatCp_ref_
floatsig_w_
floatR_min_
boolis_defined_
- Protected Attributes inherited from BALL::ParameterSection
String section_name_
String format_line_
StringHashMap< Indexsection_entries_
StringHashMap< Indexvariable_names_
std::vector< Stringentries_
std::vector< Stringkeys_
Size number_of_variables_
std::vector< floatversion_
bool valid_

Additional Inherited Members

- Public Types inherited from BALL::ParameterSection
enum  { MAX_FIELDS = 20 }
- Public Attributes inherited from BALL::ParameterSection
Options options
- Static Public Attributes inherited from BALL::ParameterSection
static const String UNDEFINED

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

BALL::CharmmEEF1::CharmmEEF1 ( )

Default constructor.

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

Copy constructor

virtual BALL::CharmmEEF1::~CharmmEEF1 ( )
virtual

Destructor.

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 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.

CharmmEEF1::Values BALL::CharmmEEF1::getParameters ( Atom::Type  I) const

Returns the parameters for a given atom type combination.

bool BALL::CharmmEEF1::hasParameters ( Atom::Type  I) const

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

float* BALL::CharmmEEF1::Cp_ref_
protected

Definition at line 152 of file charmmEEF1.h.

float* BALL::CharmmEEF1::dG_free_
protected

Definition at line 146 of file charmmEEF1.h.

float* BALL::CharmmEEF1::dG_ref_
protected

Definition at line 143 of file charmmEEF1.h.

float* BALL::CharmmEEF1::dH_ref_
protected

Definition at line 149 of file charmmEEF1.h.

bool* BALL::CharmmEEF1::is_defined_
protected

Definition at line 161 of file charmmEEF1.h.

Size BALL::CharmmEEF1::number_of_atom_types_
protected

Definition at line 137 of file charmmEEF1.h.

float* BALL::CharmmEEF1::R_min_
protected

Definition at line 158 of file charmmEEF1.h.

float* BALL::CharmmEEF1::sig_w_
protected

Definition at line 155 of file charmmEEF1.h.

float* BALL::CharmmEEF1::V_
protected

Definition at line 140 of file charmmEEF1.h.