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Fix/alp time loop termination #224

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Merged
tobre1 merged 2 commits into from
Apr 10, 2026
Merged

Fix/alp time loop termination #224

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9094763
fix: termination of ALP pulse-time loop
philipphaslhofer Apr 9, 2026
ed84ffc
fix: use clamped timestep in ALP last-pulse iteration
philipphaslhofer Apr 10, 2026
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4 changes: 3 additions & 1 deletion include/viennaps/models/psSingleParticleALD.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ template <typename NumericType>
class SingleParticleALDSurfaceModel : public SurfaceModel<NumericType> {
using SurfaceModel<NumericType>::coverages;

const NumericType dt_;
NumericType dt_;
const NumericType gpc_;
const NumericType s0_;

Expand All @@ -37,6 +37,8 @@ class SingleParticleALDSurfaceModel : public SurfaceModel<NumericType> {
coverages->insertNextScalarData(cov, "Coverage");
}

void setTimeStep(NumericType dt) override { dt_ = dt; }

SmartPointer<std::vector<NumericType>>
calculateVelocities(SmartPointer<viennals::PointData<NumericType>> rates,
const std::vector<Vec3D<NumericType>> &coordinates,
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10 changes: 8 additions & 2 deletions include/viennaps/process/psALPStrategy.hpp
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Expand Up @@ -162,13 +162,19 @@ class ALPStrategy final : public ProcessStrategy<NumericType, D> {

double time = 0.;
unsigned pulseIteration = 0;
while (std::fabs(time - pulseTime) > 1e-6) {
const double coverageTimeStep =
context.atomicLayerParams.coverageTimeStep;
while (time < pulseTime - coverageTimeStep * 1e-4) {
#ifdef VIENNATOOLS_PYTHON_BUILD
// Check for user interruption
if (PyErr_CheckSignals() != 0)
return ProcessResult::USER_INTERRUPTED;
#endif

// Clamp last step to land exactly on pulseTime
double dt = std::min(coverageTimeStep, pulseTime - time);
context.model->getSurfaceModel()->setTimeStep(dt);

// Calculate fluxes
auto fluxes = SmartPointer<viennals::PointData<NumericType>>::New();
PROCESS_CHECK(fluxEngine_->calculateFluxes(context, fluxes));
Expand All @@ -178,7 +184,7 @@ class ALPStrategy final : public ProcessStrategy<NumericType, D> {

outputIntermediateResults(context, fluxes, pulseIteration);

time += context.atomicLayerParams.coverageTimeStep;
time += dt;
pulseIteration++;

if (Logger::hasInfo()) {
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2 changes: 2 additions & 0 deletions include/viennaps/process/psSurfaceModel.hpp
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Expand Up @@ -32,6 +32,8 @@ template <typename NumericType> class SurfaceModel {
// if no surface data get initialized here, they won't be used at all
}

virtual void setTimeStep(NumericType dt) {}

virtual SmartPointer<std::vector<NumericType>>
calculateVelocities(SmartPointer<viennals::PointData<NumericType>> fluxes,
const std::vector<Vec3D<NumericType>> &coordinates,
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