#include <BALL/DOCKING/COMMON/gridAnalysis.h>
Definition at line 20 of file gridAnalysis.h.
◆ PoseList
◆ GridAnalysis()
◆ calculate()
◆ enableSavingBestPoses()
void BALL::GridAnalysis::enableSavingBestPoses |
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Size | number_best_poses | ) |
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◆ getBestPoses()
std::list< AtomContainer * > BALL::GridAnalysis::getBestPoses |
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| ) |
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◆ moveProbeGroup_()
void BALL::GridAnalysis::moveProbeGroup_ |
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const Vector3 & | destination | ) |
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protected |
Translate probe_group_ to the given destination.
◆ rotateProbeGroup_()
void BALL::GridAnalysis::rotateProbeGroup_ |
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int | axis, |
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int | degree ) |
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protected |
Rotates probe_group_ around a specified axis.
- Parameters
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axis | 0 == rotation around X axis, 1 == rotation around Y axis, 2 == rotation around Z axis |
◆ setResolution()
void BALL::GridAnalysis::setResolution |
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const double & | resolution | ) |
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◆ best_poses_
PoseList BALL::GridAnalysis::best_poses_ |
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protected |
contains pairs of < score, < position, rotation > > .
Definition at line 57 of file gridAnalysis.h.
◆ border_
Size BALL::GridAnalysis::border_ |
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protected |
◆ center_
Vector3 BALL::GridAnalysis::center_ |
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protected |
the current geometrical center of the probe group
Definition at line 52 of file gridAnalysis.h.
◆ no_best_poses_
Size BALL::GridAnalysis::no_best_poses_ |
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protected |
◆ origin_
Vector3 BALL::GridAnalysis::origin_ |
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protected |
◆ probe_group_
◆ resolution_
double BALL::GridAnalysis::resolution_ |
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protected |
◆ scoring_function_