Class Scine::Utils::VanDerWaalsBondDetector¶
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class
VanDerWaalsBondDetector
¶ Implements the function to find bonds from a set of elements and positions, using the van der Waals radii.
Public Functions
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VanDerWaalsBondDetector
()¶ Static functions only.
Public Static Functions
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static BondOrderCollection
detectBonds
(const AtomCollection &atoms)¶ Detect all bonds in an AtomCollection.
- Return
BondOrderCollection The bonds.
- Parameters
atoms
: The collection of atoms.
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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.
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static bool
vdwBondExists
(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.
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