Scine::Readuct
6.0.0
This is the SCINE module ReaDuct.
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ElasticPath.h
Go to the documentation of this file.
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#ifndef READUCT_ELEMENTARYSTEPOPTIMIZATION_COSTCALCULATORS_ELASTICPATH_H
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#define READUCT_ELEMENTARYSTEPOPTIMIZATION_COSTCALCULATORS_ELASTICPATH_H
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#include "
IntegratingCostCalculator.h
"
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// TODO: Improve documentation
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namespace
Scine {
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namespace
Readuct {
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namespace
ElementaryStepOptimization {
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namespace
CostBasedOptimization {
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class
SCINE_DLLEXPORT
ElasticPath
:
public
IntegratingCostCalculator
{
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std::unique_ptr<ReactionPathCostCalculator> cloneImpl()
const override
;
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bool
energiesRequiredImpl()
const override
;
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Utils::AutomaticDifferentiation::FirstND
calculateCostContribution(
const
Utils::BSplines::BSpline
& spline,
double
u,
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double
energy,
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const
Utils::GradientCollection
& gradients)
const override
;
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Utils::AutomaticDifferentiation::FirstND
elasticContribution(
const
Utils::BSplines::BSpline
& spline,
double
u)
const
;
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};
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}
// namespace CostBasedOptimization
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}
// namespace ElementaryStepOptimization
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}
// namespace Readuct
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}
// namespace Scine
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#endif // READUCT_ELEMENTARYSTEPOPTIMIZATION_COSTCALCULATORS_ELASTICPATH_H
Scine::Utils::GradientCollection
Scine::Utils::BSplines::BSpline
Scine::Utils::AutomaticDifferentiation::FirstND
IntegratingCostCalculator.h
Scine::Readuct::ElementaryStepOptimization::CostBasedOptimization::ElasticPath
Definition:
ElasticPath.h:26
Scine::Readuct::ElementaryStepOptimization::CostBasedOptimization::IntegratingCostCalculator
Definition:
IntegratingCostCalculator.h:27
src
Readuct
Readuct
ElementaryStepOptimization
CostCalculators
ElasticPath.h
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