OpenStructure
Data Structures | Namespaces | Functions
svd_superpose.hh File Reference
#include <ost/base.hh>
#include <ost/geom/geom.hh>
#include <ost/mol/mol.hh>
#include <ost/mol/alg/module_config.hh>

Go to the source code of this file.

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  SuperposerSVD
 effiently superpose a bunch of models with the same number of atoms Choose either two EntityViews or two AtomViewLists. More...

Namespaces

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

Functions

SuperpositionResult
DLLEXPORT_OST_MOL_ALG 
SuperposeAtoms (const mol::AtomViewList &atoms1, const mol::AtomViewList &atoms2, bool apply_transform)
SuperpositionResult
DLLEXPORT_OST_MOL_ALG 
SuperposeSVD (const mol::EntityView &ev1, const mol::EntityView &ev2, bool apply_transform)
SuperpositionResult
DLLEXPORT_OST_MOL_ALG 
SuperposeSVD (const std::vector< geom::Vec3 > &pl1, const std::vector< geom::Vec3 > &pl2)
SuperpositionResult
DLLEXPORT_OST_MOL_ALG 
IterativeSuperposition (mol::EntityView &ev1, mol::EntityView &ev2, int ncycles, Real distance_threshold, bool apply_transform)
Real DLLEXPORT_OST_MOL_ALG CalculateRMSD (const mol::EntityView &ev1, const mol::EntityView &ev2, const geom::Mat4 &transformation)