#include <filter_clashes.hh>
Public Member Functions | |
StereoChemicalAngleViolation () | |
StereoChemicalAngleViolation (const UniqueAtomIdentifier &atom1, const UniqueAtomIdentifier &atom2, const UniqueAtomIdentifier &atom3, Real mdl_value, std::pair< Real, Real > allowed_range) | |
UniqueAtomIdentifier | GetFirstAtom () const |
UniqueAtomIdentifier | GetSecondAtom () const |
UniqueAtomIdentifier | GetThirdAtom () const |
Real | GetAngleWidth () const |
std::pair< Real, Real > | GetAllowedRange () const |
Definition at line 99 of file filter_clashes.hh.
StereoChemicalAngleViolation | ( | ) | [inline] |
Definition at line 102 of file filter_clashes.hh.
StereoChemicalAngleViolation | ( | const UniqueAtomIdentifier & | atom1, | |
const UniqueAtomIdentifier & | atom2, | |||
const UniqueAtomIdentifier & | atom3, | |||
Real | mdl_value, | |||
std::pair< Real, Real > | allowed_range | |||
) | [inline] |
Definition at line 104 of file filter_clashes.hh.
Definition at line 113 of file filter_clashes.hh.
Real GetAngleWidth | ( | ) | const [inline] |
Definition at line 112 of file filter_clashes.hh.
UniqueAtomIdentifier GetFirstAtom | ( | ) | const [inline] |
Definition at line 109 of file filter_clashes.hh.
UniqueAtomIdentifier GetSecondAtom | ( | ) | const [inline] |
Definition at line 110 of file filter_clashes.hh.
UniqueAtomIdentifier GetThirdAtom | ( | ) | const [inline] |
Definition at line 111 of file filter_clashes.hh.