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Data Structures | Namespaces | Functions
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
 
class  StereoChemicalParams
 

Namespaces

 ost
 
 ost::mol
 
 ost::mol::alg
 

Functions

ClashingDistances
DLLEXPORT_OST_MOL_ALG 
FillClashingDistances (std::vector< String > &stereo_chemical_props_file, bool check=false)
 
StereoChemicalParams
DLLEXPORT_OST_MOL_ALG 
FillStereoChemicalParams (const String &header, std::vector< String > &stereo_chemical_props_file, bool check=false)
 
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)