QCPm3T< TPParam > Class Template Reference

#include <QCPm3.hpp>

Inheritance diagram for QCPm3T< TPParam >:

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Detailed Description

template<class TPParam>
class QCPm3T< TPParam >

class QCPm3T

Definition at line 80 of file QCPm3.hpp.

Public Types

typedef TPParam TParam

Public Member Functions

QCFloat dExponentialExpansion (const TPParam *__restrict__ parameterA, const TPParam *__restrict__ parameterB, const QCFloat &rAB)
QCFloat exponentialExpansion (const TPParam *__restrict__ parameterA, const TPParam *__restrict__ parameterB, const QCFloat &rAB)
const string & getParameterName (void)
 QCPm3T (void)
virtual ~QCPm3T (void)


Member Typedef Documentation

template<class TPParam>
typedef TPParam QCPm3T< TPParam >::TParam
 

The class of parameters which we indeed use. That class type is stored to avoid to use virtual methods to execute the source code of the right level in the hierarchy of class of parameters.

Definition at line 92 of file QCPm3.hpp.


Constructor & Destructor Documentation

template<class TPParam>
QCPm3T< TPParam >::QCPm3T void   ) 
 

Definition at line 51 of file QCPm3.cpp.

template<class TPParam>
QCPm3T< TPParam >::~QCPm3T void   )  [virtual]
 

Definition at line 63 of file QCPm3.cpp.


Member Function Documentation

template<class TPParam>
QCFloat QCPm3T< TPParam >::dExponentialExpansion const TPParam *__restrict__  parameterA,
const TPParam *__restrict__  parameterB,
const QCFloat rAB
 

Derivative of the exponential development specific to the AM1 and PM3 methods. It returns 0 except for those quantum models.

template<class TPParam>
QCFloat QCPm3T< TPParam >::exponentialExpansion const TPParam *__restrict__  parameterA,
const TPParam *__restrict__  parameterB,
const QCFloat rAB
 

Exponential development specific to the AM1 and PM3 method in the equation of the core-core repulsion function. It returns 0 except for the AM1 and PM3 quantum models.

template<class TPParam>
const string& QCPm3T< TPParam >::getParameterName void   )  [inline]
 

Return the name of the parameter name.

Definition at line 111 of file QCPm3.hpp.


The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:34 2006 for QC++ by  doxygen 1.4.4