Scine::Readuct  6.0.0
This is the SCINE module ReaDuct.
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Scine::Readuct::GeometryOptimizationTask Member List

This is the complete list of members for Scine::Readuct::GeometryOptimizationTask, including all inherited members.

_input (defined in Scine::Readuct::Task)Scine::Readuct::Taskprotected
_logger (defined in Scine::Readuct::Task)Scine::Readuct::Taskprotected
_output (defined in Scine::Readuct::Task)Scine::Readuct::Taskprotected
constructOptimizer(Core::Calculator &calc, std::string type, std::string cellType, bool isQmmm) (defined in Scine::Readuct::GeometryOptimizationTask)Scine::Readuct::GeometryOptimizationTaskinlinestatic
copyCalculator(SystemsMap &systems, const std::string &name, const std::string &taskName) (defined in Scine::Readuct::Task)Scine::Readuct::Taskinlinestatic
falseTaskSettingsErrorMessage(const std::string &name) (defined in Scine::Readuct::Task)Scine::Readuct::Taskinlinestatic
GeometryOptimizationTask(std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)Scine::Readuct::GeometryOptimizationTaskinline
input() const Scine::Readuct::Taskinline
name() const overrideScine::Readuct::GeometryOptimizationTaskinlinevirtual
output() const Scine::Readuct::Taskinline
run(SystemsMap &systems, Utils::UniversalSettings::ValueCollection taskSettings, bool testRunOnly=false, std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>> observers={}) const finalScine::Readuct::GeometryOptimizationTaskinlinevirtual
stopOnErrorExtraction(Utils::UniversalSettings::ValueCollection &taskSettings) const (defined in Scine::Readuct::Task)Scine::Readuct::Taskinline
SystemsMap typedef (defined in Scine::Readuct::Task)Scine::Readuct::Task
Task(std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)Scine::Readuct::Taskinline
warningIfMultipleInputsGiven() const Scine::Readuct::Taskinline
warningIfMultipleOutputsGiven() const Scine::Readuct::Taskinline
~Task()=default (defined in Scine::Readuct::Task)Scine::Readuct::Taskvirtual