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// -*- Mode: C++; tab-width: 2: -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_CONNECTIVITYBASE_H
#define BALL_QSAR_CONNECTIVITYBASE_H
#ifndef BALL_COMMON_GLOBAL_H
#include <BALL/COMMON/global.h>
#endif
#ifndef BALL_QSAR_DESCRIPTOR_H
#include <BALL/QSAR/descriptor.h>
#endif
namespace BALL
{
// forward declarations
template <typename Key, typename Value> class HashMap;
/** Generic QSAR molecular connectivity descriptors class
\\
*/
class BALL_EXPORT ConnectivityBase
: public Descriptor
{
public:
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
ConnectivityBase();
/** Copy constructor
*/
ConnectivityBase(const ConnectivityBase& cb);
/** Named constructor
*/
ConnectivityBase(const String& name);
/** Named unity constructor
*/
ConnectivityBase(const String& name, const String& unit);
/** Destructor
*/
virtual ~ConnectivityBase();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
virtual ConnectivityBase& operator = (const ConnectivityBase& cb);
//@}
/** @name Accessors
*/
//@{
void computeAllDescriptors(AtomContainer& ac);
//@}
protected:
/** @name Predicates
*/
//@{
bool isValid_(AtomContainer& ac);
//@}
/** @name Accessors
*/
//@{
void calculate_(AtomContainer& ac);
//@}
private:
/*_ @name Accessors
*/
//@{
/*_ Dijkstra recursion. Performs a single source shortest path approach
@param distances to the other nodes are stored in referenced vector<double>
@param Atom which acts as source atom
@param indices map, which maps for each atom a index for the dist vector
*/
void recursion_(std::vector<double>& dists, const Atom* source, HashMap<const Atom*, Size>& index_map);
//@}
};
} // namespace BALL
#endif
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