MTK++ Latest version: 0.2.0

Public Member Functions | Protected Types | Protected Attributes
MTKpp::elements Class Reference

Container for element information. More...

#include <mtkpp/src/Molecule/element.h>

Collaboration diagram for MTKpp::elements:
Collaboration graph
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List of all members.

Public Member Functions

 elements ()
 Class constructor.
virtual ~elements ()
 Class destructor.
elementaddElement ()
 Add element.
void setElementName (const std::string s)
 Set element name.
elementgetElement (const std::string s)
 Get element by name.
int getElementNumber (const std::string s)
 Returns atomic number.
std::string getElementName (const std::string s)
 Get element name.
double getElementMass (const std::string s)
 Get element mass.
bool hasSEHamiltonian (const std::string e, const std::string h)
 Do we have parameters of this element in a certain Hamiltonian.

Protected Types

typedef std::map< std::string,
element * >::iterator 
ElementMapIterator
 element iterator
typedef std::vector
< std::string >::iterator 
strIterator
 string iterator

Protected Attributes

std::map< std::string, element * > itsElementMap
 element map
elementpElement
 element pointer

Detailed Description

Container for element information.

Author:
Martin Peters
Version:
0.1
Date:
2005

Member Typedef Documentation

typedef std::map<std::string, element*>::iterator MTKpp::elements::ElementMapIterator [protected]

element iterator

typedef std::vector<std::string>::iterator MTKpp::elements::strIterator [protected]

string iterator


Constructor & Destructor Documentation

MTKpp::elements::elements ( )

Class constructor.

References pElement.

MTKpp::elements::~elements ( ) [virtual]

Class destructor.


Member Function Documentation

element * MTKpp::elements::addElement ( )
void MTKpp::elements::setElementName ( const std::string  s)

Set element name.

Parameters:
selement name

References itsElementMap, pElement, and MTKpp::element::symbol.

element * MTKpp::elements::getElement ( const std::string  s)
int MTKpp::elements::getElementNumber ( const std::string  s)

Returns atomic number.

Parameters:
selement symbole
Returns:
atomic number

References itsElementMap.

std::string MTKpp::elements::getElementName ( const std::string  s)

Get element name.

Parameters:
selement symbol
Returns:
element name

References itsElementMap.

double MTKpp::elements::getElementMass ( const std::string  s)

Get element mass.

Parameters:
selement symbol
Returns:
element mass

References itsElementMap.

bool MTKpp::elements::hasSEHamiltonian ( const std::string  e,
const std::string  h 
)

Do we have parameters of this element in a certain Hamiltonian.

Parameters:
eelement
hHamiltonian
Returns:
yes/no

References itsElementMap.

Referenced by MTKpp::dcParser::check().


Member Data Documentation

std::map<std::string, element*> MTKpp::elements::itsElementMap [protected]

element pointer

Referenced by addElement(), elements(), and setElementName().


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

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