BALL::PartialChargeProcessor Class Reference
#include <BALL/QSAR/partialChargeProcessor.h>
Inheritance diagram for BALL::PartialChargeProcessor:
Public Member Functions | |
Constructors and Destructors | |
| PartialChargeProcessor () | |
| PartialChargeProcessor (const PartialChargeProcessor &pc) | |
| virtual | ~PartialChargeProcessor () |
Assignment | |
| PartialChargeProcessor & | operator= (const PartialChargeProcessor &pc) |
Accessors | |
| void | calculatePEOE (AtomContainer &ac) |
Processor-realted methods | |
| virtual Processor::Result | operator() (AtomContainer &ac) |
Private Member Functions | |
| std::pair< std::vector< float > , std::vector< float > > | readIonizationEnergies_ () |
Processor-realted methods | |
| float | getIonizationEnergy_ (Element::AtomicNumber atomic_number, Size charge) |
| void | readElectronAffinities_ (std::vector< float > &electron_affinities) |
| float | getElectronAffinity_ (Element::AtomicNumber atomic_number, Size charge) |
| void | getabcFactors_ (Atom *atom, float &a, float &b, float &c) |
Private Attributes | |
| HashSet< Element::AtomicNumber > | warned_elements_ |
Detailed Description
Generic . \
Constructor & Destructor Documentation
| BALL::PartialChargeProcessor::PartialChargeProcessor | ( | ) |
Default constructor
| BALL::PartialChargeProcessor::PartialChargeProcessor | ( | const PartialChargeProcessor & | pc | ) |
Copy contructor
| virtual BALL::PartialChargeProcessor::~PartialChargeProcessor | ( | ) | [virtual] |
Destructor
Member Function Documentation
| void BALL::PartialChargeProcessor::calculatePEOE | ( | AtomContainer & | ac | ) |
Methods to calculate the PEOE charges of Gasteiger. This method can be called explicitely, not as processor.
| void BALL::PartialChargeProcessor::getabcFactors_ | ( | Atom * | atom, | |
| float & | a, | |||
| float & | b, | |||
| float & | c | |||
| ) | [private] |
| float BALL::PartialChargeProcessor::getElectronAffinity_ | ( | Element::AtomicNumber | atomic_number, | |
| Size | charge | |||
| ) | [private] |
| float BALL::PartialChargeProcessor::getIonizationEnergy_ | ( | Element::AtomicNumber | atomic_number, | |
| Size | charge | |||
| ) | [private] |
| virtual Processor::Result BALL::PartialChargeProcessor::operator() | ( | AtomContainer & | ) | [virtual] |
operator ()
Reimplemented from BALL::UnaryProcessor< AtomContainer >.
| PartialChargeProcessor& BALL::PartialChargeProcessor::operator= | ( | const PartialChargeProcessor & | pc | ) |
Assignment operator
| void BALL::PartialChargeProcessor::readElectronAffinities_ | ( | std::vector< float > & | electron_affinities | ) | [private] |
| std::pair<std::vector<float>, std::vector<float> > BALL::PartialChargeProcessor::readIonizationEnergies_ | ( | ) | [private] |