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Public Member Functions
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, BondLengthInfoGetAvgBondLengthInfo ()
 
std::vector
< StereoChemicalBondViolation
GetBondViolationList ()
 
std::vector
< StereoChemicalAngleViolation
GetAngleViolationList ()
 

Detailed Description

Definition at line 122 of file filter_clashes.hh.

Constructor & Destructor Documentation

StereoChemistryInfo ( )
inline

Definition at line 125 of file filter_clashes.hh.

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

int GetAngleCount ( ) const
inline

Definition at line 154 of file filter_clashes.hh.

std::vector<StereoChemicalAngleViolation> GetAngleViolationList ( )
inline

Definition at line 157 of file filter_clashes.hh.

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

Definition at line 155 of file filter_clashes.hh.

Real GetAvgZscoreAngles ( ) const
inline

Definition at line 152 of file filter_clashes.hh.

Real GetAvgZscoreBonds ( ) const
inline

Definition at line 149 of file filter_clashes.hh.

int GetBadAngleCount ( ) const
inline

Definition at line 153 of file filter_clashes.hh.

int GetBadBondCount ( ) const
inline

Definition at line 150 of file filter_clashes.hh.

int GetBondCount ( ) const
inline

Definition at line 151 of file filter_clashes.hh.

std::vector<StereoChemicalBondViolation> GetBondViolationList ( )
inline

Definition at line 156 of file filter_clashes.hh.


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