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trajectory_analysis.hh File Reference
#include <ost/mol/alg/module_config.hh>
#include <ost/base.hh>
#include <ost/geom/geom.hh>
#include <ost/mol/entity_view.hh>
#include <ost/mol/coord_group.hh>

Go to the source code of this file.

Namespaces

 ost
 
 ost::mol
 
 ost::mol::alg
 

Functions

geom::Vec3List
DLLEXPORT_OST_MOL_ALG 
AnalyzeAtomPos (const CoordGroupHandle &traj, const AtomHandle &a1, unsigned int stride=1)
 
geom::Vec3List
DLLEXPORT_OST_MOL_ALG 
AnalyzeCenterOfMassPos (const CoordGroupHandle &traj, const EntityView &sele, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeDistanceBetwAtoms (const CoordGroupHandle &traj, const AtomHandle &a1, const AtomHandle &a2, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeAngle (const CoordGroupHandle &traj, const AtomHandle &a1, const AtomHandle &a2, const AtomHandle &a3, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeDistanceBetwCenterOfMass (const CoordGroupHandle &traj, const EntityView &sele1, const EntityView &sele2, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeDihedralAngle (const CoordGroupHandle &traj, const AtomHandle &a1, const AtomHandle &a2, const AtomHandle &a3, const AtomHandle &a4, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeRMSD (const CoordGroupHandle &traj, const EntityView &reference_view, const EntityView &sele, unsigned int stride=1)
 
Real DLLEXPORT_OST_MOL_ALG AnalyzeRMSF (const CoordGroupHandle &traj, const EntityView &selection, int from=0, int to=-1, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeMinDistance (const CoordGroupHandle &traj, const EntityView &view1, const EntityView &view2, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeMinDistanceBetwCenterOfMassAndView (const CoordGroupHandle &traj, const EntityView &view_cm, const EntityView &view_atoms, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeAromaticRingInteraction (const CoordGroupHandle &traj, const EntityView &view_ring1, const EntityView &view_ring2, unsigned int stride=1)
 
void DLLEXPORT_OST_MOL_ALG AnalyzeAlphaHelixAxis (const CoordGroupHandle &traj, const EntityView &prot_seg, geom::Vec3List &directions, geom::Vec3List &centers, unsigned int stride=1)
 
void DLLEXPORT_OST_MOL_ALG AnalyzeBestFitLine (const CoordGroupHandle &traj, const EntityView &prot_seg, geom::Vec3List &directions, geom::Vec3List &centers, unsigned int stride=1)
 
void DLLEXPORT_OST_MOL_ALG AnalyzeBestFitPlane (const CoordGroupHandle &traj, const EntityView &prot_seg, geom::Vec3List &normals, geom::Vec3List &origins, unsigned int stride=1)
 
EntityHandle DLLEXPORT_OST_MOL_ALG CreateMeanStructure (const CoordGroupHandle &traj, const EntityView &selection, int from=0, int to=-1, unsigned int stride=1)
 
std::vector< Real >
DLLEXPORT_OST_MOL_ALG 
AnalyzeHelicity (const CoordGroupHandle &traj, const EntityView &prot_seg, unsigned int stride=1)