MTK++ Latest version: 0.2.0

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

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

Collaboration diagram for MTKpp::stdGroup:
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List of all members.

Public Member Functions

 stdGroup (stdLibrary *parent=0)
 stdGroup Constructor
virtual ~stdGroup ()
 stdGroup Destructor
stdLibrarygetParent ()
 Get stdLibrary which stdGroup is apart of.
void setName (const std::string &name)
 Set name of stdGroup.
std::string getName ()
 Get name of stdGroup.
void setInfo (const std::string &info)
 Set info string of stdGroup.
std::string getInfo ()
 Get info of stdGroup.
virtual stdFragaddStdFrag ()
 Add stdFrag to stdGroup.
virtual stdFragaddStdFrag (stdFrag *f)
 Add stdFrag to stdGroup.
void appendStdFrag (stdFrag *s)
 Add stdFrag to stdGroup from another stdGroup.
virtual stdFraggetStdFrag (const std::string &name)
 Get stdFrag by name.
bool hasStdFrag (const std::string &name)
 Has stdGroup a certain stdFrag.
std::vector< stdFrag * > getStdFragList ()
 Get list of stdFrags.
void generateSimpleFP ()
 generate simple fingerprints
void generateAdjMatrices ()
 generate adjacency matrices
bool hasStdMolecule ()
 Has stdMolecule.
void setStdMolecule (molecule *m)
 Set stdMolecule.
moleculegetStdMolecule ()
 Get stdMolecule.
double getCharge ()
 Get getCharge.

Protected Types

typedef std::vector< stdFrag * >
::iterator 
stdFragIterator
 stdFrag iterator

Protected Attributes

stdLibrarypParent
 stdLibrary pointer
std::string itsName
 stdGroup name
std::string itsInfo
 stdGroup information
std::vector< stdFrag * > itsStdFragList
 stdFrag list
stdFragpStdFrag
 stdFrag pointer
moleculepMolecule

Member Typedef Documentation

typedef std::vector<stdFrag*>::iterator MTKpp::stdGroup::stdFragIterator [protected]

stdFrag iterator


Constructor & Destructor Documentation

MTKpp::stdGroup::stdGroup ( stdLibrary parent = 0)

stdGroup Constructor

Parameters:
parentstdLibrary pointer

References itsInfo, itsName, pMolecule, and pStdFrag.

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

stdGroup Destructor

References itsStdFragList, and pStdFrag.


Member Function Documentation

stdLibrary * MTKpp::stdGroup::getParent ( )

Get stdLibrary which stdGroup is apart of.

Returns:
stdLibrary pointer

References pParent.

void MTKpp::stdGroup::setName ( const std::string &  name)

Set name of stdGroup.

Parameters:
namestdGroup name

References itsName.

Referenced by main().

std::string MTKpp::stdGroup::getName ( )
void MTKpp::stdGroup::setInfo ( const std::string &  info)

Set info string of stdGroup.

Parameters:
infostdGroup info

References itsInfo.

std::string MTKpp::stdGroup::getInfo ( )

Get info of stdGroup.

Returns:
stdGroup info

References itsInfo.

stdFrag * MTKpp::stdGroup::addStdFrag ( ) [virtual]

Add stdFrag to stdGroup.

Returns:
stdFrag

References itsStdFragList, and pStdFrag.

Referenced by main(), and MTKpp::prepParser::Read().

stdFrag * MTKpp::stdGroup::addStdFrag ( stdFrag f) [virtual]

Add stdFrag to stdGroup.

Parameters:
fstdFrag pointer
Returns:
stdFrag

References itsStdFragList, and pStdFrag.

void MTKpp::stdGroup::appendStdFrag ( stdFrag s)

Add stdFrag to stdGroup from another stdGroup.

Parameters:
sstdFrag pointer
Returns:
stdFrag

References itsStdFragList, and pStdFrag.

stdFrag * MTKpp::stdGroup::getStdFrag ( const std::string &  name) [virtual]
bool MTKpp::stdGroup::hasStdFrag ( const std::string &  name)

Has stdGroup a certain stdFrag.

Parameters:
namestdFrag name
Returns:
boolean

References MTKpp::stdFrag::getSymbol(), itsStdFragList, and pStdFrag.

Referenced by main().

std::vector< stdFrag * > MTKpp::stdGroup::getStdFragList ( )
void MTKpp::stdGroup::generateSimpleFP ( )

generate simple fingerprints

References MTKpp::stdFrag::generateSimpleFP(), itsStdFragList, and pStdFrag.

Referenced by MTKpp::stdLibrary::generateSimpleFP().

void MTKpp::stdGroup::generateAdjMatrices ( )

generate adjacency matrices

References MTKpp::stdFrag::generateAdjMatrix(), itsStdFragList, and pStdFrag.

Referenced by MTKpp::stdLibrary::generateAdjMatrices().

bool MTKpp::stdGroup::hasStdMolecule ( )

Has stdMolecule.

Returns:
boolean

References pMolecule.

void MTKpp::stdGroup::setStdMolecule ( molecule m)

Set stdMolecule.

Parameters:
mpointer

References pMolecule.

Referenced by main().

molecule * MTKpp::stdGroup::getStdMolecule ( )

Get stdMolecule.

Returns:
molecule pointer

References pMolecule.

Referenced by main().

double MTKpp::stdGroup::getCharge ( )

Get getCharge.

Returns:
molecule charge

References MTKpp::stdFrag::getCharge(), getName(), getStdFrag(), MTKpp::molecule::getSubMoleculeList(), pMolecule, and pStdFrag.

Referenced by main().


Member Data Documentation

stdLibrary pointer

Referenced by getParent().

std::string MTKpp::stdGroup::itsName [protected]

stdGroup name

Referenced by getName(), setName(), and stdGroup().

std::string MTKpp::stdGroup::itsInfo [protected]

stdGroup information

Referenced by getInfo(), setInfo(), and stdGroup().

std::vector<stdFrag*> MTKpp::stdGroup::itsStdFragList [protected]

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

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