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partialChargeProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_PARTIALCHARGEPROCESSOR_H
#define BALL_QSAR_PARTIALCHARGEPROCESSOR_H
#include <BALL/KERNEL/PTE.h>
#include <BALL/DATATYPE/hashSet.h>
#include <vector>
#include <utility>
namespace BALL
{
class AtomContainer;
class Atom;
class BALL_EXPORT PartialChargeProcessor
: public UnaryProcessor<AtomContainer>
{
public:
BALL_CREATE(PartialChargeProcessor)
PartialChargeProcessor();
PartialChargeProcessor(const PartialChargeProcessor& pc);
virtual ~PartialChargeProcessor();
PartialChargeProcessor& operator = (const PartialChargeProcessor& pc);
void calculatePEOE(AtomContainer& ac);
void setDataFolder(const char* folder);
virtual Processor::Result operator () (AtomContainer& ac);
private:
/*_ @name Accessors
*/
std::pair<std::vector<float>, std::vector<float> > readIonizationEnergies_();
/*_ Helper function to get the ionization energy for an element
*/
float getIonizationEnergy_(Element::AtomicNumber atomic_number, Size charge);
void readElectronAffinities_(std::vector<float>& electron_affinities);
/*_ Helper funtion to get the electron affinity of an element
*/
float getElectronAffinity_(Element::AtomicNumber atomic_number, Size charge);
/*_ Helper function to get the PEOE a,b and c factor
*/
void getabcFactors_(Atom* atom, float& a, float& b, float& c);
HashSet<Element::AtomicNumber> warned_elements_;
String data_folder_;
};
} // namespace BALL
#endif // BALL_QSAR_RINGFINDER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
PTE.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::Element
Definition PTE.h:55
BALL::HashSet
Definition hashSet.h:46
BALL::PartialChargeProcessor::PartialChargeProcessor
PartialChargeProcessor()
BALL::PartialChargeProcessor::setDataFolder
void setDataFolder(const char *folder)
BALL::PartialChargeProcessor::calculatePEOE
void calculatePEOE(AtomContainer &ac)
BALL::Processor
Definition processor.h:32
BALL::Result
Definition result.h:22
BALL::String
Definition string.h:57
BALL::UnaryProcessor< AtomContainer >::UnaryProcessor
UnaryProcessor()
Definition processor.h:69
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
hashSet.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
std
STL namespace.