Class Scine::Utils::BondDetector

class BondDetector

Detecting bonds from 3D structures using covalent radii.

The radii are stored in Scine::Utils::BondDetectorRadii .

References:

  • DOI: 10.1002/jcc.540120716

  • DOI: 10.1186/1758-2946-4-26

  • DOI: 10.1002/jcc.24309

Public Functions

BondDetector()

Static functions only.

Public Static Functions

static BondOrderCollection detectBonds(const AtomCollection &atoms)

Detect all bonds in an AtomCollection.

Return

BondOrderCollection The bonds.

Parameters

  • atoms: The collection of atoms.

static BondOrderCollection detectBonds(const ElementTypeCollection &elements, const PositionCollection &positions)

Detect all bonds based on elements and positions.

Return

BondOrderCollection The bonds.

Parameters

  • elements: The collection of elements.

  • positions: The collection of positions.

static bool bondExists(const ElementType &e1, const ElementType &e2, const Position &p1, const Position &p2)

Check if a bond exists between two atoms.

Return

true If a bond exists.

false If no bond exists.

Parameters

  • e1: The element of the first atom.

  • e2: The element of the second atom.

  • p1: The position of the first atom.

  • p2: The position of the second atom.