Tasks.h

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#ifndef SWOOSE_TASKS_H
#define SWOOSE_TASKS_H

#include <Core/Interfaces/Calculator.h>
#include <Core/Interfaces/MMParametrizer.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/GeometryOptimization/QmmmGeometryOptimizer.h>
#include <Utils/IO/Yaml.h>
#include <yaml-cpp/yaml.h>
#include <fstream>
#include <ostream>

namespace Scine {

namespace Utils {
class MolecularDynamics;
class XyzStreamHandler;
} // namespace Utils

namespace Swoose {
namespace Tasks {

void runMMCalculationTask(Core::Calculator& calculator, const std::string& structureFile,
                          Utils::PropertyList properties, Core::Log& log);

void runQmmmCalculationTask(Core::Calculator& calculator, const std::string& structureFile,
                            Utils::PropertyList properties, Core::Log& log, const YAML::Node& yamlNode);

void runSFAMParametrizationTask(Core::MMParametrizer& parametrizer, const std::string& structureFile, Core::Log& log);

void runMDSimulationTask(Utils::MolecularDynamics& md, const std::string& structureFile, Core::Log& log);

void runMMOptimizationTask(Core::Calculator& calculator, Utils::GeometryOptimizerBase& optimizer,
                           const std::string& structureFile, Core::Log& log, const YAML::Node& yamlNode);

template<class OptimizerType>
void runQmmmOptimizationTask(Core::Calculator& calculator, Utils::QmmmGeometryOptimizer<OptimizerType>& optimizer,
                             const std::string& structureFile, Core::Log& log, const YAML::Node& yamlNode);

void runQmRegionSelectionTask(const std::string& structureFile, Core::Log& log, YAML::Node& yamlNode,
                              std::string yamlSettingsPath);

} // namespace Tasks
} // namespace Swoose
} // namespace Scine

#endif // SWOOSE_TASKS_H