BALL::CharmmEEF1 Class Reference

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

Inheritance diagram for BALL::CharmmEEF1:

Classes
struct	Values
struct	Data

Public Member Functions
Constructors and Destructor
	CharmmEEF1 ()
	CharmmEEF1 (const CharmmEEF1 &charmm_EEF1)
virtual	~CharmmEEF1 ()
virtual void	clear ()
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
Assignment
const CharmmEEF1 &	operator= (const CharmmEEF1 &charmm_EEF1)
Public Member Functions inherited from BALL::ParameterSection
	ParameterSection ()
	ParameterSection (const ParameterSection &parameter_section)
virtual	~ParameterSection ()
bool	extractSection (Parameters &parameters, const String &section_name)
const String &	getSectionName () const
const String &	getValue (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 String &	getValue (Position key_index, Position variable_index) const
const String &	getKey (Position key_index) const
const ParameterSection &	operator= (const ParameterSection &section)
virtual bool	isValid () const
bool	operator== (const ParameterSection &parameter_section) const

Predicates
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_
bool	operator== (const CharmmEEF1 &charmm_EEF1) const

Additional Inherited Members
Public Types inherited from BALL::ParameterSection
enum	{ MAX_FIELDS = 20 }
Options	options
Static Public Attributes inherited from BALL::ParameterSection
static const String	UNDEFINED
String	section_name_
String	format_line_
StringHashMap< Index >	section_entries_
StringHashMap< Index >	variable_names_
std::vector< String >	entries_
std::vector< String >	keys_
Size	number_of_variables_
std::vector< float >	version_
bool	valid_

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

CharmmEEF1() [1/2]

BALL::CharmmEEF1::CharmmEEF1

(

)

Default constructor.

CharmmEEF1() [2/2]

BALL::CharmmEEF1::CharmmEEF1

(

const CharmmEEF1 &

charmm_EEF1

)

Copy constructor

~CharmmEEF1()

virtual BALL::CharmmEEF1::~CharmmEEF1 ( )

virtual

Destructor.

Member Function Documentation

assignParameters()

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.

clear()

virtual void BALL::CharmmEEF1::clear ( )

virtual

Clear method.

Reimplemented from BALL::ParameterSection.

extractSection() [1/2]

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.

extractSection() [2/2]

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

virtual

?????

getParameters()

CharmmEEF1::Values BALL::CharmmEEF1::getParameters

(

Atom::Type

I

)

const

Returns the parameters for a given atom type combination.

hasParameters()

bool BALL::CharmmEEF1::hasParameters

(

Atom::Type

I

)

const

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

operator=()

const CharmmEEF1 & BALL::CharmmEEF1::operator=

(

const CharmmEEF1 &

charmm_EEF1

)

Assignment operator

operator==()

bool BALL::CharmmEEF1::operator==

(

const CharmmEEF1 &

charmm_EEF1

)

const

Equality operator

Member Data Documentation

Cp_ref_

float* BALL::CharmmEEF1::Cp_ref_

protected

Definition at line 152 of file charmmEEF1.h.

dG_free_

float* BALL::CharmmEEF1::dG_free_

protected

Definition at line 146 of file charmmEEF1.h.

dG_ref_

float* BALL::CharmmEEF1::dG_ref_

protected

Definition at line 143 of file charmmEEF1.h.

dH_ref_

float* BALL::CharmmEEF1::dH_ref_

protected

Definition at line 149 of file charmmEEF1.h.

is_defined_

bool* BALL::CharmmEEF1::is_defined_

protected

Definition at line 161 of file charmmEEF1.h.

number_of_atom_types_

Size BALL::CharmmEEF1::number_of_atom_types_

protected

Definition at line 137 of file charmmEEF1.h.

R_min_

float* BALL::CharmmEEF1::R_min_

protected

Definition at line 158 of file charmmEEF1.h.

sig_w_

float* BALL::CharmmEEF1::sig_w_

protected

Definition at line 155 of file charmmEEF1.h.

V_

float* BALL::CharmmEEF1::V_

protected

Definition at line 140 of file charmmEEF1.h.