MTK++ Latest version: 0.2.0

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

Determines the hydrophobic groups in a molecule. More...

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

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List of all members.

Public Member Functions

 hydrophobize (molecule *parent)
 hydrophobize Constructor
virtual ~hydrophobize ()
 hydrophobize Destructor
int run ()
 Determines the hydrophobic groups in a molecule.

Protected Types

typedef std::map< int, Bond * >
::iterator 
BondMapIterator
 Bond map iterator.

Protected Attributes

moleculepParent
 molecule pointer
atompAtom
 atom pointer
BondpBond
 Bond pointer.
std::vector< atom * > atomList
 molecule atoms
unsigned int nAtoms
 number of atoms
std::vector< int > atHydrophobicities
std::vector< int > atNumbers
 atomic number of each atom
std::vector< int > atGroups
 group which each atom is a part of
std::vector< int > atPeriods
 period which each atom is a part of
std::vector< std::string > atSymbols
 atom symbols
std::vector< int > atHybridizations
 atom hybridizations
std::vector< int > formalCharges
 formal charge of each atom
std::vector< std::vector< int > > bdAtoms
 bonding indices
std::vector< int > bondOrders
 Highest bond order each atom contains.
std::map< int, Bond * > bonds
 bonds
std::vector< int > OHs
 O-H groups.
std::vector< int > NHs
 N-H group.
std::vector< int > SHs
 S-H group.

Detailed Description

Determines the hydrophobic groups in a molecule.

Author:
Martin Peters
Version:
0.1
Date:
2007

Member Typedef Documentation

typedef std::map<int, Bond*>::iterator MTKpp::hydrophobize::BondMapIterator [protected]

Bond map iterator.


Constructor & Destructor Documentation

MTKpp::hydrophobize::hydrophobize ( molecule parent)
MTKpp::hydrophobize::~hydrophobize ( ) [virtual]

hydrophobize Destructor


Member Function Documentation

int MTKpp::hydrophobize::run ( )

Member Data Documentation

molecule pointer

Referenced by hydrophobize(), and run().

atom pointer

Referenced by hydrophobize(), and run().

Bond pointer.

Referenced by hydrophobize(), and run().

std::vector<atom*> MTKpp::hydrophobize::atomList [protected]

molecule atoms

Referenced by hydrophobize(), and run().

unsigned int MTKpp::hydrophobize::nAtoms [protected]

number of atoms

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::atHydrophobicities [protected]

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::atNumbers [protected]

atomic number of each atom

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::atGroups [protected]

group which each atom is a part of

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::atPeriods [protected]

period which each atom is a part of

Referenced by hydrophobize(), and run().

std::vector<std::string> MTKpp::hydrophobize::atSymbols [protected]

atom symbols

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::atHybridizations [protected]

atom hybridizations

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::formalCharges [protected]

formal charge of each atom

Referenced by hydrophobize(), and run().

std::vector<std::vector<int> > MTKpp::hydrophobize::bdAtoms [protected]

bonding indices

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::bondOrders [protected]

Highest bond order each atom contains.

Referenced by hydrophobize(), and run().

std::map<int, Bond*> MTKpp::hydrophobize::bonds [protected]

bonds

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::OHs [protected]

O-H groups.

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::NHs [protected]

N-H group.

Referenced by hydrophobize(), and run().

std::vector<int> MTKpp::hydrophobize::SHs [protected]

S-H group.

Referenced by hydrophobize(), and run().


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

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