MockQmCalculator.h

Go to the documentation of this file.

#ifndef SWOOSE_MOCK_QMCALCULATOR_H
#define SWOOSE_MOCK_QMCALCULATOR_H

#include <Core/Interfaces/Calculator.h>
#include <Utils/CalculatorBasics/PropertyList.h>
#include <Utils/CalculatorBasics/Results.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/Settings.h>
#include <Utils/Technical/CloneInterface.h>
#include <Utils/UniversalSettings/SettingsNames.h>

namespace Scine {
namespace Swoose {

namespace SettingsNames {
static constexpr const char* mockIntSettingKey = "mock_int_setting";
static constexpr const char* mockStringSettingKey = "mock_string_setting";
} // namespace SettingsNames

class MockQmCalculatorSettings : public Scine::Utils::Settings {
 public:
  MockQmCalculatorSettings() : Utils::Settings("MockQmCalculatorSettings") {
    Utils::UniversalSettings::IntDescriptor mockIntSetting("Mock integer setting.");
    mockIntSetting.setDefaultValue(42);
    _fields.push_back(SettingsNames::mockIntSettingKey, std::move(mockIntSetting));

    Utils::UniversalSettings::StringDescriptor mockStringSetting("Mock string setting.");
    mockStringSetting.setDefaultValue("test");
    _fields.push_back(SettingsNames::mockStringSettingKey, std::move(mockStringSetting));

    Utils::UniversalSettings::IntDescriptor spinMultiplicity("Spin multiplicity.");
    spinMultiplicity.setDefaultValue(1);
    _fields.push_back(Utils::SettingsNames::spinMultiplicity, std::move(spinMultiplicity));

    Utils::UniversalSettings::IntDescriptor molecularCharge("Molecular charge.");
    molecularCharge.setDefaultValue(0);
    _fields.push_back(Utils::SettingsNames::molecularCharge, std::move(molecularCharge));

    Utils::UniversalSettings::StringDescriptor method("The applied method.");
    method.setDefaultValue("MOCK-QM");
    _fields.push_back(Utils::SettingsNames::method, std::move(method));

    resetToDefaults();
  }
};

class MockQmCalculator final : public Utils::CloneInterface<MockQmCalculator, Core::Calculator, Core::Calculator> {
 public:
  static constexpr const char* model = "MOCK-QM";
  MockQmCalculator();
  ~MockQmCalculator() final = default;
  MockQmCalculator(const MockQmCalculator& rhs);
  void setStructure(const Utils::AtomCollection& structure) override;
  std::unique_ptr<Utils::AtomCollection> getStructure() const override;
  void modifyPositions(Utils::PositionCollection newPositions) override;
  const Utils::PositionCollection& getPositions() const override;
  void setRequiredProperties(const Utils::PropertyList& requiredProperties) override;
  Utils::PropertyList getRequiredProperties() const override;
  Utils::PropertyList possibleProperties() const override;
  const Utils::Results& calculate(std::string description) override;
  std::string name() const override;
  Utils::Settings& settings() override;
  const Utils::Settings& settings() const override;
  std::shared_ptr<Core::State> getState() const final;
  void loadState(std::shared_ptr<Core::State> state) final;
  Utils::Results& results() override;
  const Utils::Results& results() const override;
  std::string getFileNameBase() const;
  std::string getCalculationDirectory() const;
  bool supportsMethodFamily(const std::string& methodFamily) const override;
  bool allowsPythonGILRelease() const override {
    return true;
  };

 private:
  /*
   * @brief Apply settings.
   */
  void applySettings();
  // The settings.
  std::unique_ptr<Utils::Settings> settings_;
  // The results.
  Utils::Results results_;
  // The required properties.
  Utils::PropertyList requiredProperties_;
  // The molecular structure.
  Utils::AtomCollection structure_;
  // An integer setting.
  int intSetting_;
  // A string setting.
  std::string stringSetting_;
};

} // namespace Swoose
} // namespace Scine

#endif // SWOOSE_MOCK_QMCALCULATOR_H