OpenStructure
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)