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)