BALL 1.5.0
partialChargeProcessor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_PARTIALCHARGEPROCESSOR_H
7#define BALL_QSAR_PARTIALCHARGEPROCESSOR_H
8
9#include <BALL/KERNEL/PTE.h>
11
12#include <vector>
13#include <utility>
14
15namespace BALL
16{
17 class AtomContainer;
18 class Atom;
19
24 : public UnaryProcessor<AtomContainer>
25 {
26 public:
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53
60 void calculatePEOE(AtomContainer& ac);
61
63 void setDataFolder(const char* folder);
65
69 virtual Processor::Result operator () (AtomContainer& ac);
71
72 private:
73
74 /*_ @name Accessors
75 */
76
77 std::pair<std::vector<float>, std::vector<float> > readIonizationEnergies_();
78
79
81 /*_ Helper function to get the ionization energy for an element
82 */
83 float getIonizationEnergy_(Element::AtomicNumber atomic_number, Size charge);
84
85
86 void readElectronAffinities_(std::vector<float>& electron_affinities);
87
88 /*_ Helper funtion to get the electron affinity of an element
89 */
90 float getElectronAffinity_(Element::AtomicNumber atomic_number, Size charge);
91
92 /*_ Helper function to get the PEOE a,b and c factor
93 */
94 void getabcFactors_(Atom* atom, float& a, float& b, float& c);
96
97 HashSet<Element::AtomicNumber> warned_elements_;
98
99 String data_folder_;
100 };
101} // namespace BALL
102
103#endif // BALL_QSAR_RINGFINDER_H
#define BALL_CREATE(name)
Definition: create.h:62
STL namespace.
Definition: constants.h:13
BALL_EXTERN_VARIABLE const double c
Definition: constants.h:149
char Atom[5]
Definition: PDBdefs.h:257
#define BALL_EXPORT
Definition: COMMON/global.h:50