magnes::HCCHEquation Class Reference

An specialized class for implementation of 3JHCCH karplus-like equations HCCHEquation implements convenient atom selection functions for 3JHHCH equations as well as a table with Huggins electronegativities. Implementation of 3JHHCH equations is therefore straightforward. More...

#include <hcchequation.h>

Inheritance diagram for magnes::HCCHEquation:

Protected Member Functions
virtual bool	SelectFirstAtom (const magnes::Molecule *molecule, size_t i)
virtual bool	SelectSecondAtom (const magnes::Molecule *molecule, size_t i)
virtual int	NBonds () const
virtual std::pair< std::string, std::string >	CoupledNuclei () const
float	HugginsElectronegativity (const magnes::Atom &atom)

Additional Inherited Members
Public Member Functions inherited from magnes::JEquation
	JEquation ()
	Constructor.
virtual	~JEquation ()
	Virtual destructor.
virtual float	GetJ (const Frame &frame, size_t i, size_t j)=0
void	CoupledPairs (Molecule *molecule, std::vector< magnes::CouplingConstant > &pairs)
virtual std::string	Name () const =0
virtual std::string	Description () const
	html description of the equation This function should be overloaded in inheriting classes to provide a simple description of the equation in HTML format
std::string	Group () const
	The group to which the equation belongs This function is mainly use to group equations inside MagNes-JCoupling equation box according to the class of compounds they were designed for. returns "General" by default.
void	SetGroup (const std::string &group)
void	SetParameters (std::vector< Parameter > &newparams, int i)
const ParameterSet &	GetParameterSet (size_t i) const
ParameterSet &	GetParameterSet (size_t i)
const ParameterSet &	GetCurrentParameterSet () const
ParameterSet &	GetCurrentParameterSet ()
const std::vector< ParameterSet > &	GetParameterSets () const
std::vector< ParameterSet > &	GetParameterSets ()
size_t	GetCurrentParameterSetIndex () const
void	SetCurrentSet (size_t n)
virtual void	InitParameters ()=0
void	SaveParameters (std::ostream &s) const
void	LoadParameters (std::istream &s)
Protected Attributes inherited from magnes::JEquation
size_t	m_s1
size_t	m_s2

Detailed Description

An specialized class for implementation of 3JHCCH karplus-like equations HCCHEquation implements convenient atom selection functions for 3JHHCH equations as well as a table with Huggins electronegativities. Implementation of 3JHHCH equations is therefore straightforward.

class MyEquation : public magnes::HCCHEquation
{
  public:
  MyEquation();
  ~MyEquation();
  virtual std::string Name() { return "mybeatifulequation"; }
  //here goes actual implementation
  float GetJ(const Molecule::Frame& frame, int i, int j);
};

Member Function Documentation

CoupledNuclei()

virtual std::pair< std::string , std::string > magnes::HCCHEquation::CoupledNuclei ( ) const

protectedvirtual

Returns

the names of two nuclei being coupled

Implements magnes::JEquation.

HugginsElectronegativity()

float magnes::HCCHEquation::HugginsElectronegativity ( const magnes::Atom &  atom )

protected

return Huggins electronegativity for the atom atom

NBonds()

virtual int magnes::HCCHEquation::NBonds ( ) const

protectedvirtual

inherited from JEquation, return 3

Implements magnes::JEquation.

SelectFirstAtom()

virtual bool magnes::HCCHEquation::SelectFirstAtom ( const magnes::Molecule *  molecule, size_t  i  )

protectedvirtual

Check if atom

Parameters

i	can be selected

Implements magnes::JEquation.

SelectSecondAtom()

virtual bool magnes::HCCHEquation::SelectSecondAtom ( const magnes::Molecule *  molecule, size_t  i  )

protectedvirtual

Check if the second atom

Parameters

j	can be selected

Implements magnes::JEquation.

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The documentation for this class was generated from the following file:

• /Users/armando/worksrc/magnes-code/trunk/jcoupling/jequation/hcchequation.h