/usr/include/BALL/STRUCTURE/UCK.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_UCK_H
#define BALL_STRUCTURE_UCK_H
#ifndef BALL_DATATYPE_STRING_H
#include <BALL/DATATYPE/string.h>
#endif
#include <vector>
namespace BALL
{
class Molecule;
/** Unique Chemical Key.
Implements the UCK algorithm for computing a unique key for a given chemical structure.
\ingroup StructureMiscellaneous
*/
class BALL_EXPORT UCK
{
public:
/** @name Type definitions */
//@{
typedef std::vector<std::pair<Size, Size> > PairVector;
typedef std::vector<std::vector<Size> > SizeVector;
//@}
/* default constructor
*/
UCK();
/* constructor
*/
UCK(const Molecule& mol, Size d=3);
/* constructor added originally in CADDSuite
*/
UCK(const Molecule& mol, bool ignore_hydrogens, Size d=3);
/* copy constructor
*/
UCK(UCK& uck);
/* destructor
*/
virtual ~UCK();
/* print Uck to std::out
*/
void printUCK(std::ostream& outstr);
Size getDepth();
const String& getFormula() const;
const String& getUCK() const;
const String& getId() const;
float getWeight();
private:
/* variation of UCK-Algorithm:
* delete one occurance of the current label from the lambda string
* this reduces the length of the constructed string
*/
String eraseDoubleLabels(const Size d, String x, String label);
/* computes the uck
*/
void makeUCK(const Molecule& m);
/* construct graph-representation of the molecule read
*/
void getGraph(std::vector<String>& v, PairVector& e, const Molecule& mol);
/* Floyd's Algorithm
* find shortest paths between all pairs of nodes
*/
void makePathMatrix(const PairVector& e, SizeVector& sp, const Size e_size);
/* compute concatenated strings [lambda(a)nlambda(b)] for every pair of nodes
*/
void makePairs(const std::vector<String>& lambda_map, std::vector<String>& pairs, const std::vector<vector<Size> >& sp);
/* compute lambda-map
*/
String lambda(String lambda_d, const PairVector& e, const std::vector<String>& v, Size pos, Size d);
/* construct final UCK as follows:
* chemical_formula-lexicographically ordered collection of strings pair(a,b)
*/
void createFinalString(const std::vector<String>& pairs);
Size depth_;
String formula_;
String uck_str_;
String id_;
float weight_;
bool ignore_hydrogens_;
};
}//namespace
#endif // BALL_STRUCTURE_UCK_H
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