/usr/include/BALL/QSAR/partialChargeProcessor.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
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// 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;
/** Generic .
\\
*/
class BALL_EXPORT PartialChargeProcessor
: public UnaryProcessor<AtomContainer>
{
public:
BALL_CREATE(PartialChargeProcessor)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
PartialChargeProcessor();
/** Copy contructor
*/
PartialChargeProcessor(const PartialChargeProcessor& pc);
/** Destructor
*/
virtual ~PartialChargeProcessor();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
PartialChargeProcessor& operator = (const PartialChargeProcessor& pc);
//@}
/** @name Accessors
*/
//@{
/** Methods to calculate the PEOE charges of Gasteiger. This method
can be called explicitely, not as processor.
*/
void calculatePEOE(AtomContainer& ac);
/** allows to set the data-folder without using BALL_DATA_PATH enviroment variable, which is useful for standalone applications */
void setDataFolder(const char* folder);
//@}
/** @name Processor-realted methods
*/
//@{
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
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