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36 * \brief Bindings for System and session launch.
38 * \ingroup module_python
39 * \author M. Eric Irrgang <ericirrgang@gmail.com>
44 #include "gmxapi/session.h"
45 #include "gmxapi/status.h"
46 #include "gmxapi/system.h"
47 #include "gmxapi/version.h"
49 #include "pycontext.h"
52 // Note that PyCapsule symbols from Python.h should be imported by way of the pybind headers, so
53 // let's not muddy the waters by explicitly including Python.h here unless we want to get more
54 // particular about the CMake configuration.
62 namespace py = pybind11;
65 void export_system(py::module& m)
67 using ::gmxapi::System;
69 // The Session is a resource shared by active API operations.
70 // We can't completely surrender ownership to Python because other API objects may refer to it.
71 // We could use our own holder class instead of shared_ptr, but developers would
72 // have to keep in mind that Python may make new references in different scopes
73 // and threads, and pass references into other C++ code. Using shared_ptr
74 // self-documents intent. Future implementations could refactor Session as a
75 // dynamically accessed facet of the Context, which the API client would be
76 // required to maintain and to pass to the API.
77 py::class_<::gmxapi::Session, std::shared_ptr<::gmxapi::Session>> session(m, "MDSession");
78 session.def("run", &::gmxapi::Session::run, "Run the simulation workflow");
80 &::gmxapi::Session::close,
81 "Shut down the execution environment and close the session.");
83 // Export system container class
84 py::class_<System, std::shared_ptr<System>> system(m, "MDSystem");
85 system.def("launch", &launch, "Launch the configured workflow in the provided context.");
87 // Module-level function
90 "Return a system container initialized from the given input record.");
95 } // end namespace gmxpy