Bond distance modelling functions. More...
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Namespaces | |
Scine::Molassembler | |
Central library namespace. | |
Functions | |
double | Scine::Molassembler::Bond::calculateBondDistance (Utils::ElementType a, Utils::ElementType b, BondType bondType) |
Calculates bond distance as modeled by UFF. More... | |
double | Scine::Molassembler::Bond::calculateBondOrder (Utils::ElementType a, Utils::ElementType b, double distance) |
Calculates bond order as modeled by UFF. More... | |
Variables | |
constexpr double | Scine::Molassembler::Bond::bondOrderCorrectionLambda = 0.1332 |
UFF bond distance correction constant lambda. | |
Bond distance modelling functions.