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>
10 #include <BALL/DATATYPE/hashSet.h>
11 
12 #include <vector>
13 #include <utility>
14 
15 namespace BALL
16 {
17  class AtomContainer;
18  class Atom;
19 
24  : public UnaryProcessor<AtomContainer>
25  {
26  public:
27 
29 
30 
36 
40 
45 
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
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
PTE.h
BALL::Processor
Definition: processor.h:32
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::Atom
Definition: atom.h:90
BALL::Result
Definition: result.h:22
BALL::Element
Definition: PTE.h:55
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::PartialChargeProcessor
Definition: partialChargeProcessor.h:25
BALL::HashSet
Definition: hashSet.h:46
BALL::PDB::Atom
char Atom[5]
Definition: PDBdefs.h:257
BALL::Constants::c
BALL_EXTERN_VARIABLE const double c
Definition: constants.h:149
BALL_SIZE_TYPE
BALL::UnaryProcessor
Definition: processor.h:60
hashSet.h
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62