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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"
48 #include "pycontext.h"
51 // Note that PyCapsule symbols from Python.h should be imported by way of the pybind headers, so
52 // let's not muddy the waters by explicitly including Python.h here unless we want to get more
53 // particular about the CMake configuration.
61 namespace py = pybind11;
64 void export_system(py::module& m)
66 using ::gmxapi::System;
68 // The Session is a resource shared by active API operations.
69 // We can't completely surrender ownership to Python because other API objects may refer to it.
70 // We could use our own holder class instead of shared_ptr, but developers would
71 // have to keep in mind that Python may make new references in different scopes
72 // and threads, and pass references into other C++ code. Using shared_ptr
73 // self-documents intent. Future implementations could refactor Session as a
74 // dynamically accessed facet of the Context, which the API client would be
75 // required to maintain and to pass to the API.
76 py::class_<::gmxapi::Session, std::shared_ptr<::gmxapi::Session>> session(m, "MDSession");
77 session.def("run", &::gmxapi::Session::run, "Run the simulation workflow");
78 session.def("close", &::gmxapi::Session::close,
79 "Shut down the execution environment and close the session.");
81 // Export system container class
82 py::class_<System, std::shared_ptr<System>> system(m, "MDSystem");
84 [](System* system, std::shared_ptr<PyContext> context) {
85 auto work = gmxapi::getWork(*system->get());
86 auto newSession = context->launch(*work);
89 "Launch the configured workflow in the provided context.");
91 // Module-level function
92 m.def("from_tpr", &gmxpy::from_tpr,
93 "Return a system container initialized from the given input record.");
98 } // end namespace gmxpy