StereoChemistryInfo Class Reference

#include <filter_clashes.hh>

Public Member Functions
	StereoChemistryInfo ()
	StereoChemistryInfo (Real avg_zscore_bonds, int bad_bond_count, int bond_count, Real avg_zscore_angles, int bad_angle_count, int angle_count, const std::map< String, BondLengthInfo > &avg_bond_length_info, const std::vector< StereoChemicalBondViolation > &bond_violation_list, const std::vector< StereoChemicalAngleViolation > &angle_violation_list)
Real	GetAvgZscoreBonds () const
int	GetBadBondCount () const
int	GetBondCount () const
Real	GetAvgZscoreAngles () const
int	GetBadAngleCount () const
int	GetAngleCount () const
std::map< String, BondLengthInfo >	GetAvgBondLengthInfo ()
std::vector< StereoChemicalBondViolation >	GetBondViolationList ()
std::vector< StereoChemicalAngleViolation >	GetAngleViolationList ()

Detailed Description

Definition at line 122 of file filter_clashes.hh.

Constructor & Destructor Documentation

StereoChemistryInfo() [1/2]

StereoChemistryInfo ( )

inline

Definition at line 125 of file filter_clashes.hh.

StereoChemistryInfo() [2/2]

StereoChemistryInfo ( Real  avg_zscore_bonds, int  bad_bond_count, int  bond_count, Real  avg_zscore_angles, int  bad_angle_count, int  angle_count, const std::map< String, BondLengthInfo > &  avg_bond_length_info, const std::vector< StereoChemicalBondViolation > &  bond_violation_list, const std::vector< StereoChemicalAngleViolation > &  angle_violation_list  )

inline

Definition at line 135 of file filter_clashes.hh.

Member Function Documentation

GetAngleCount()

int GetAngleCount ( ) const

inline

Definition at line 154 of file filter_clashes.hh.

GetAngleViolationList()

std::vector<StereoChemicalAngleViolation> GetAngleViolationList ( )

inline

Definition at line 157 of file filter_clashes.hh.

GetAvgBondLengthInfo()

std::map<String,BondLengthInfo> GetAvgBondLengthInfo ( )

inline

Definition at line 155 of file filter_clashes.hh.

GetAvgZscoreAngles()

Real GetAvgZscoreAngles ( ) const

inline

Definition at line 152 of file filter_clashes.hh.

GetAvgZscoreBonds()

Real GetAvgZscoreBonds ( ) const

inline

Definition at line 149 of file filter_clashes.hh.

GetBadAngleCount()

int GetBadAngleCount ( ) const

inline

Definition at line 153 of file filter_clashes.hh.

GetBadBondCount()

int GetBadBondCount ( ) const

inline

Definition at line 150 of file filter_clashes.hh.

GetBondCount()

int GetBondCount ( ) const

inline

Definition at line 151 of file filter_clashes.hh.

GetBondViolationList()

std::vector<StereoChemicalBondViolation> GetBondViolationList ( )

inline

Definition at line 156 of file filter_clashes.hh.

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The documentation for this class was generated from the following file:

• build-2.9.0-doc/stage/include/ost/mol/alg/filter_clashes.hh