filter_clashes.hh File Reference

#include <ost/mol/entity_view.hh>
#include <ost/mol/alg/module_config.hh>
#include <ost/mol/alg/distance_test_common.hh>

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Data Structures
class	BondLengthInfo
class	ClashEvent
class	ClashingInfo
class	StereoChemicalBondViolation
class	StereoChemicalAngleViolation
class	StereoChemistryInfo
class	ClashingDistances
	List of reference atom-atom distances to detect clashes between non-bonded atoms. More...
class	StereoChemicalParams
	List of stereo chemical parameters (Bonds and angles) More...

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

Functions
ClashingDistances DLLEXPORT_OST_MOL_ALG	FillClashingDistances (std::vector< String > &stereo_chemical_props_file)
StereoChemicalParams DLLEXPORT_OST_MOL_ALG	FillStereoChemicalParams (const String &header, std::vector< String > &stereo_chemical_props_file)
std::pair< EntityView, ClashingInfo > DLLEXPORT_OST_MOL_ALG	FilterClashes (const EntityView &ent, const ClashingDistances &min_distances, bool always_remove_bb=false)
std::pair< EntityView, ClashingInfo > DLLEXPORT_OST_MOL_ALG	FilterClashes (const EntityHandle &ent, const ClashingDistances &min_distances, bool always_remove_bb=false)
std::pair< EntityView, StereoChemistryInfo > DLLEXPORT_OST_MOL_ALG	CheckStereoChemistry (const EntityView &ent, const StereoChemicalParams &bond_table, const StereoChemicalParams &angle_table, Real bond_tolerance, Real angle_tolerance, bool always_remove_bb=false)
std::pair< EntityView, StereoChemistryInfo > DLLEXPORT_OST_MOL_ALG	CheckStereoChemistry (const EntityHandle &ent, const StereoChemicalParams &bond_table, const StereoChemicalParams &angle_table, Real bond_tolerance, Real angle_tolerance, bool always_remove_bb=false)