CharmmEEF1 Class Reference
[Force Field Parameters]

Force Field Parameter Section for CHARMM EEF1. More...

#include <charmmEEF1.h>

Inheritance diagram for CharmmEEF1:

List of all members.

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
virtual bool	extractSection (Parameters &parameters, const String &section_name) throw ()
	?????
bool	hasParameters (Atom::Type I) const throw ()
	Queries whether a parameter set is defined for the given atom type.
CharmmEEF1::Values	getParameters (Atom::Type I) const throw ()
	Returns the parameters for a given atom type combination.
bool	assignParameters (CharmmEEF1::Values &parameters, Atom::Type I) const throw ()
	Assign the parameters for a given atom type combination.
Constructors and Destructor
	CharmmEEF1 () throw ()
	Default constructor.
	CharmmEEF1 (const CharmmEEF1 &charmm_EEF1) throw ()
	Copy constructor.
virtual	~CharmmEEF1 () throw ()
	Destructor.
virtual void	clear () throw ()
	Clear method.
Assignment
const CharmmEEF1 &	operator= (const CharmmEEF1 &charmm_EEF1) throw ()
	Assignment operator.
Predicates
bool	operator== (const CharmmEEF1 &charmm_EEF1) const throw ()
	Equality operator.
Protected Attributes
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

---

Constructor & Destructor Documentation

CharmmEEF1::CharmmEEF1 (   )  throw ()

Default constructor.

virtual CharmmEEF1::~CharmmEEF1 (   )  throw () [virtual]

Destructor.

---

Member Function Documentation

bool CharmmEEF1::assignParameters (  CharmmEEF1::Values &  parameters, Atom::Type  I )  const throw ()

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 CharmmEEF1::clear (   )  throw () [virtual]

Clear method. Reimplemented from ParameterSection.

virtual bool CharmmEEF1::extractSection (  ForceFieldParameters &  parameters, const String &  section_name )  throw () [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.

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

Returns the parameters for a given atom type combination.

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

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