/usr/include/BALL/DOCKING/COMMON/gridAnalysis.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
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// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_GRIDANALYSIS_H
#define BALL_DOCKING_COMMON_GRIDANALYSIS_H
#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#endif
#ifndef BALL_DATATYPE_REGULARDATA3D_H
#include <BALL/DATATYPE/regularData3D.h>
#endif
#include <map>
namespace BALL
{
class BALL_EXPORT GridAnalysis
{
public:
GridAnalysis(ScoringFunction* sf, AtomContainer* probe_group);
void setResolution(const double& resolution);
void enableSavingBestPoses(Size number_best_poses);
RegularData3D* calculate();
std::list<AtomContainer*> getBestPoses();
protected:
typedef std::multimap<double, std::pair<Vector3, Vector3> > PoseList;
/** Translate probe_group_ to the given destination. */
void moveProbeGroup_(const Vector3& destination);
/** Rotates probe_group_ around a specified axis.
@param axis 0 == rotation around X axis, 1 == rotation around Y axis, 2 == rotation around Z axis */
void rotateProbeGroup_(int axis, int degree);
ScoringFunction* scoring_function_;
AtomContainer probe_group_;
double resolution_;
Vector3 origin_;
/** the current geometrical center of the probe group */
Vector3 center_;
Size no_best_poses_;
/** contains pairs of < score, < position, rotation > > . */
PoseList best_poses_;
Size border_;
};
}
#endif // BALL_DOCKING_COMMON_GRIDANALYSIS_H
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