CalcWorker Class Reference

Worker object that runs EnergyCalculator computations on a dedicated QThread. More...

#include <avogadro/qtgui/calcworker.h>

Inheritance diagram for CalcWorker:

Public Slots
void	initCalculator (Avogadro::Calc::EnergyCalculator *calculator, Avogadro::Core::Molecule molSnapshot, Eigen::VectorXd mask, std::vector< Avogadro::Core::Constraint > constraints)
void	runOptimizeChunk (Eigen::VectorXd positions, Avogadro::Calc::OptimizationOptions options)
void	runEvaluate (Eigen::VectorXd positions, bool computeGradient)
void	runGradient (Eigen::VectorXd positions)
void	cancel ()

Signals
void	optimizeFinished (Eigen::VectorXd positions, Eigen::VectorXd gradient, double energy, bool converged)
void	evaluateFinished (Eigen::VectorXd gradient, double energy)
void	calculatorReady ()

Public Member Functions
	CalcWorker (QObject *parent=nullptr)

Detailed Description

The worker owns a cloned EnergyCalculator and a Core::Molecule snapshot. All heavy computation (energy, gradient, optimization steps) happens on the worker thread; results are delivered back to the main thread via queued signal/slot connections.

Typical usage:

auto* thread = new QThread;
auto* worker = new CalcWorker;
worker->moveToThread(thread);
connect(thread, &QThread::finished, worker, &QObject::deleteLater);
connect(thread, &QThread::finished, thread, &QObject::deleteLater);
thread->start();
 
// Initialize calculator on the worker thread (important for QProcess)
QMetaObject::invokeMethod(worker, "initCalculator",
  Qt::QueuedConnection,
  Q_ARG(Avogadro::Calc::EnergyCalculator*, calc),
  Q_ARG(Avogadro::Core::Molecule, molSnapshot),
  Q_ARG(Eigen::VectorXd, mask),
  Q_ARG(std::vector<Avogadro::Core::Constraint>, constraints));

Member Function Documentation

optimizeFinished

void optimizeFinished ( Eigen::VectorXd positions, Eigen::VectorXd gradient, double energy, bool converged )

signal

Emitted after each optimization chunk completes.

Parameters

positions	The updated coordinate vector.
gradient	The gradient at the new positions.
energy	The energy at the new positions.
converged	True if optimization could not continue.

evaluateFinished

void evaluateFinished ( Eigen::VectorXd gradient, double energy )

signal

Emitted after a one-shot energy/gradient evaluation.

Parameters

gradient	The gradient vector (empty if not requested).
energy	The computed energy.

calculatorReady

void calculatorReady ( )

signal

Emitted when the calculator has been initialized on the worker thread.

initCalculator

void initCalculator ( Avogadro::Calc::EnergyCalculator * calculator, Avogadro::Core::Molecule molSnapshot, Eigen::VectorXd mask, std::vector< Avogadro::Core::Constraint > constraints )

slot

Initialize the calculator on the worker thread. This MUST be called via queued connection so that setMolecule() runs on the worker thread (required for QProcess affinity in ScriptEnergy/OBMMEnergy).

Takes ownership of calculator.

runOptimizeChunk

void runOptimizeChunk ( Eigen::VectorXd positions, Avogadro::Calc::OptimizationOptions options )

slot

Run a chunk of optimization iterations.

runEvaluate

void runEvaluate ( Eigen::VectorXd positions, bool computeGradient )

slot

Run a one-shot energy and optionally gradient evaluation.

runGradient

void runGradient ( Eigen::VectorXd positions )

slot

Run a one-shot gradient evaluation.

cancel

void cancel ( )

slot

Request cancellation of the current computation. Thread-safe: can be called from any thread.

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The documentation for this class was generated from the following file:

• calcworker.h