stage/include/ost/mol/alg/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>

Go to the source code of this file.

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)
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