stage/include/ost/mol/alg/svd_superpose.hh File Reference

#include <ost/base.hh>
#include <ost/geom/geom.hh>
#include <ost/mol/entity_view.hh>
#include <ost/mol/alg/module_config.hh>
#include <ost/mol/atom_view.hh>

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Data Structures

struct  SuperpositionResult
 stores the number of cycles and the two final EntityViews (in case IterativeSuperposition was applied), the root mean square deviation of the two superposed objects and the transformation matrix (geom::Mat4) to superpose input1 onto input2. More...
class  MeanSquareMinimizer

Namespaces

namespace  ost
namespace  ost::mol
namespace  ost::mol::alg

Functions

SuperpositionResult DLLIMPORT SuperposeAtoms (const mol::AtomViewList &atoms1, const mol::AtomViewList &atoms2, bool apply_transform)
SuperpositionResult DLLIMPORT SuperposeSVD (const mol::EntityView &ev1, const mol::EntityView &ev2, bool apply_transform)
SuperpositionResult DLLIMPORT SuperposeSVD (const geom::Vec3List &pl1, const geom::Vec3List &pl2)
SuperpositionResult DLLIMPORT IterativeSuperposeSVD (const mol::EntityView &ev1, const mol::EntityView &ev2, int max_cycles, Real distance_threshold, bool apply_transform)
SuperpositionResult DLLIMPORT IterativeSuperposeSVD (const geom::Vec3List &pl1, const geom::Vec3List &pl2, int max_cycles, Real distance_threshold)
Real DLLIMPORT CalculateRMSD (const mol::EntityView &ev1, const mol::EntityView &ev2, const geom::Mat4 &transformation)
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