QCPm3Param Class Reference

#include <QCPm3Param.hpp>

Inheritance diagram for QCPm3Param:

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List of all members.

Detailed Description

The parameters of the class QCPm3.

class : QCPm3Param

Here, one can find the specialized parameters belonging to the PM3
quantum model.

Definition at line 44 of file QCPm3Param.hpp.

Protected Member Functions

QCFloat getARepDevel (const int i) const
QCFloat getBRepDevel (const int i) const
QCFloat getCRepDevel (const int i) const
 QCPm3Param (void)
void readSetOfParameters (QCReader *reader)
virtual ~QCPm3Param (void)

Protected Attributes

QCFloat aRepDevel [NB_TERM_REP_DEVEL]
QCFloat bRepDevel [NB_TERM_REP_DEVEL]
QCFloat cRepDevel [NB_TERM_REP_DEVEL]

Static Protected Attributes

static const int NB_TERM_REP_DEVEL = 2

Static Private Member Functions

static const string & getName (void)

Static Private Attributes

static const string A_GAUS1
static const string A_GAUS2
static const string B_GAUS1
static const string B_GAUS2
static const string C_GAUS1
static const string C_GAUS2

Friends

ostream & operator<< (ostream &out, const QCPm3Param &param)
class QCManager
class QCPm3T
class QCReader


Constructor & Destructor Documentation

QCPm3Param::QCPm3Param void   )  [protected]
 

Definition at line 42 of file QCPm3Param.cpp.

References aRepDevel, bRepDevel, cRepDevel, and NB_TERM_REP_DEVEL.

virtual QCPm3Param::~QCPm3Param void   )  [inline, protected, virtual]
 

Definition at line 82 of file QCPm3Param.hpp.


Member Function Documentation

QCFloat QCPm3Param::getARepDevel const int  i  )  const [inline, protected]
 

Definition at line 88 of file QCPm3Param.hpp.

References aRepDevel.

QCFloat QCPm3Param::getBRepDevel const int  i  )  const [inline, protected]
 

Definition at line 89 of file QCPm3Param.hpp.

References bRepDevel.

QCFloat QCPm3Param::getCRepDevel const int  i  )  const [inline, protected]
 

Definition at line 90 of file QCPm3Param.hpp.

References cRepDevel.

static const string& QCPm3Param::getName void   )  [inline, static, private]
 

Private methods:

Reimplemented from QCMndoParam.

Definition at line 105 of file QCPm3Param.hpp.

References QCCommon::Pm3ParamStr.

void QCPm3Param::readSetOfParameters QCReader reader  )  [protected]
 

Read params using a reader object

Reimplemented from QCMndoParam.

Definition at line 56 of file QCPm3Param.cpp.

References A_GAUS1, A_GAUS2, aRepDevel, B_GAUS1, B_GAUS2, bRepDevel, C_GAUS1, C_GAUS2, cRepDevel, QCReader::readLiteralAndVal(), and QCMndoParam::readSetOfParameters().

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Friends And Related Function Documentation

ostream& operator<< ostream &  out,
const QCPm3Param param
[friend]
 

Definition at line 74 of file QCPm3Param.cpp.

friend class QCManager [friend]
 

Reimplemented from QCMndoParam.

Definition at line 59 of file QCPm3Param.hpp.

friend class QCPm3T [friend]
 

The class QCPm3 and QCPm3T are friends of this one.
Thus, they can order the creation of CQCParameter since
the constructor is not public.
This pattern will be applied in each class of parameter which
have a friend class of the hierarchy of model with a privileged access.

Definition at line 54 of file QCPm3Param.hpp.

friend class QCReader [friend]
 

Reimplemented from QCMndoParam.

Definition at line 56 of file QCPm3Param.hpp.


Member Data Documentation

const string QCPm3Param::A_GAUS1 [static, private]
 

Literals

Definition at line 135 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

const string QCPm3Param::A_GAUS2 [static, private]
 

Definition at line 136 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

QCFloat QCPm3Param::aRepDevel[NB_TERM_REP_DEVEL] [protected]
 

The core-core repulsion is the sum of NbTermRepDevel terms of the form
kRepDevel * exp(-lRepDevel * pow( (Rab-mRepDevel), 2) )
The result of the mathematical expression is like an energy
expressed in eV.
The equation works without a conversion factor with a distance given in Angstr?m.

Definition at line 126 of file QCPm3Param.hpp.

Referenced by getARepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters().

const string QCPm3Param::B_GAUS1 [static, private]
 

Definition at line 137 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

const string QCPm3Param::B_GAUS2 [static, private]
 

Definition at line 138 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

QCFloat QCPm3Param::bRepDevel[NB_TERM_REP_DEVEL] [protected]
 

Definition at line 127 of file QCPm3Param.hpp.

Referenced by getBRepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters().

const string QCPm3Param::C_GAUS1 [static, private]
 

Definition at line 139 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

const string QCPm3Param::C_GAUS2 [static, private]
 

Definition at line 140 of file QCPm3Param.hpp.

Referenced by readSetOfParameters().

QCFloat QCPm3Param::cRepDevel[NB_TERM_REP_DEVEL] [protected]
 

Definition at line 128 of file QCPm3Param.hpp.

Referenced by getCRepDevel(), operator<<(), QCPm3Param(), and readSetOfParameters().

const int QCPm3Param::NB_TERM_REP_DEVEL = 2 [static, protected]
 

Number maximum of terms in the additive expression of the core-core repulsion
equation in the PM3 quantum model.

Definition at line 118 of file QCPm3Param.hpp.

Referenced by QCPm3Param().


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