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 ( )

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.

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: