TaskHandlerPython.cpp File Reference

#include "../App/AppUtils/TaskManagement.h"
#include <Core/Log.h>
#include <Swoose/Utilities/ModuleLoader.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/Technical/UniqueIdentifier.h>
#include <pybind11/pybind11.h>
#include <boost/dll/runtime_symbol_info.hpp>
#include <boost/filesystem.hpp>
#include <string>
#include <vector>

Include dependency graph for TaskHandlerPython.cpp:

Classes
struct	YamlFileHandler

Functions
void	runTask (std::string mode, bool quantum, std::string structureFile, pybind11::kwargs kwargs)
void	runPrepareAnalyze (std::string structureFile, pybind11::kwargs kwargs)
void	runPrepareProtonate (std::string structureFile, pybind11::kwargs kwargs)
void	runPrepareFinalize (std::string structureFile, pybind11::kwargs kwargs)
void	runPrepareAutomate (std::string structureFile, pybind11::kwargs kwargs)
void	runParametrization (std::string structureFile, pybind11::kwargs kwargs)
void	runMmCalculation (std::string structureFile, pybind11::kwargs kwargs)
void	runQmmmCalculation (std::string structureFile, pybind11::kwargs kwargs)
void	runMmOptimization (std::string structureFile, pybind11::kwargs kwargs)
void	runQmmmOptimization (std::string structureFile, pybind11::kwargs kwargs)
void	runMdSimulation (std::string structureFile, pybind11::kwargs kwargs)
void	runMdSimulationWithQmmm (std::string structureFile, pybind11::kwargs kwargs)
void	runQmRegionSelection (std::string structureFile, pybind11::kwargs kwargs)
void	init_tasks (pybind11::module &m)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.