Scine::Readuct
6.0.0
This is the SCINE module ReaDuct.
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The base class for all tasks in Readuct. More...
#include <Task.h>
Public Types | |
using | SystemsMap = std::map< std::string, std::shared_ptr< Core::Calculator >> |
Public Member Functions | |
Task (std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr) | |
Construct a new Task. More... | |
virtual std::string | name () const =0 |
Getter for the tasks name. More... | |
virtual bool | run (SystemsMap &systems, Utils::UniversalSettings::ValueCollection taskSettings, bool test=false, std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>> observers={}) const =0 |
Executes the actual task represented by this class. More... | |
const std::vector< std::string > & | input () const |
Getter for the expected names of the input systems. More... | |
const std::vector< std::string > & | output () const |
Getter for the names of the output systems generated by this task. More... | |
void | warningIfMultipleInputsGiven () const |
Warn if more than one input system was specified. | |
void | warningIfMultipleOutputsGiven () const |
Warn if more than one output system was specified. | |
bool | stopOnErrorExtraction (Utils::UniversalSettings::ValueCollection &taskSettings) const |
Static Public Member Functions | |
static std::shared_ptr < Core::Calculator > | copyCalculator (SystemsMap &systems, const std::string &name, const std::string &taskName) |
static std::string | falseTaskSettingsErrorMessage (const std::string &name) |
Protected Attributes | |
const std::vector< std::string > | _input |
const std::vector< std::string > | _output |
std::shared_ptr< Core::Log > | _logger |
The base class for all tasks in Readuct.
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inline |
Construct a new Task.
input | The input system names for the task. |
output | The output system names for the task. |
logger | The logger to/through which all text output will be handled. |
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inline |
Getter for the expected names of the input systems.
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pure virtual |
Getter for the tasks name.
Implemented in Scine::Readuct::TsOptimizationTask, Scine::Readuct::IntegralTask, Scine::Readuct::SinglePointTask, Scine::Readuct::GeometryOptimizationTask, Scine::Readuct::BSplineInterpolationTask, Scine::Readuct::HessianTask, Scine::Readuct::IrcTask, Scine::Readuct::AfirOptimizationTask, Scine::Readuct::BondOrderTask, Scine::Readuct::NtOptimization2Task, and Scine::Readuct::NtOptimizationTask.
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inline |
Getter for the names of the output systems generated by this task.
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pure virtual |
Executes the actual task represented by this class.
systems | A map for all current and new systems. |
taskSettings | The settings for this run of the task. |
test | If true does not run task, but checks input. |
observers | Adds these additional observers to optimization algorithms. |
Implemented in Scine::Readuct::IntegralTask, Scine::Readuct::TsOptimizationTask, Scine::Readuct::SinglePointTask, Scine::Readuct::GeometryOptimizationTask, Scine::Readuct::HessianTask, Scine::Readuct::IrcTask, Scine::Readuct::AfirOptimizationTask, Scine::Readuct::BondOrderTask, Scine::Readuct::NtOptimization2Task, and Scine::Readuct::NtOptimizationTask.