BALL 1.5.0
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connectivityBase.h
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1// -*- Mode: C++; tab-width: 2: -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_CONNECTIVITYBASE_H
7#define BALL_QSAR_CONNECTIVITYBASE_H
8
9#ifndef BALL_COMMON_GLOBAL_H
10 #include <BALL/COMMON/global.h>
11#endif
12
13#ifndef BALL_QSAR_DESCRIPTOR_H
14 #include <BALL/QSAR/descriptor.h>
15#endif
16
17namespace BALL
18{
19 // forward declarations
20 template <typename Key, typename Value> class HashMap;
21
26 : public Descriptor
27 {
28 public:
29
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47 ConnectivityBase(const String& name, const String& unit);
48
53
59 virtual ConnectivityBase& operator = (const ConnectivityBase& cb);
61
67
68 protected:
69
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83
84
85 private:
86
87 /*_ @name Accessors
88 */
90 /*_ Dijkstra recursion. Performs a single source shortest path approach
91 @param distances to the other nodes are stored in referenced vector<double>
92 @param Atom which acts as source atom
93 @param indices map, which maps for each atom a index for the dist vector
94 */
95 void recursion_(std::vector<double>& dists, const Atom* source, HashMap<const Atom*, Size>& index_map);
97
98 };
99
100} // namespace BALL
101
102#endif
HashMap class based on the STL map (containing serveral convenience functions)
Definition hashMap.h:74
bool isValid_(AtomContainer &ac)
void calculate_(AtomContainer &ac)
ConnectivityBase(const String &name)
ConnectivityBase(const ConnectivityBase &cb)
void computeAllDescriptors(AtomContainer &ac)
ConnectivityBase(const String &name, const String &unit)
#define BALL_EXPORT