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36 * \brief Wrapper code for gmxapi::Context.
38 * \ingroup module_python
39 * \author M. Eric Irrgang <ericirrgang@gmail.com>
41 #include "pycontext.h"
43 #include "gmxapi/gmxapi.h"
44 #include "gmxapi/md.h"
47 namespace py = pybind11;
52 void PyContext::setMDArgs(const MDArgs& mdArgs)
55 context_->setMDArgs(mdArgs);
58 std::shared_ptr<gmxapi::Session> PyContext::launch(const gmxapi::Workflow& work)
61 return context_->launch(work);
64 std::shared_ptr<gmxapi::MDWorkSpec> PyContext::getSpec() const
70 std::shared_ptr<gmxapi::Context> PyContext::get() const
76 PyContext::PyContext() :
77 context_{ std::make_shared<gmxapi::Context>(gmxapi::createContext()) },
78 workNodes_{ std::make_shared<gmxapi::MDWorkSpec>() }
84 void PyContext::addMDModule(pybind11::object force_object)
86 // If force_object has a bind method, give it a PyCapsule with a pointer
88 if (py::hasattr(force_object, "bind"))
90 auto spec = getSpec();
91 auto holder = new gmxapi::MDHolder(spec);
92 holder->name_ = "pygmx holder";
93 auto deleter = [](PyObject* o) {
94 if (PyCapsule_IsValid(o, gmxapi::MDHolder_Name))
96 auto holder_ptr = (gmxapi::MDHolder*)PyCapsule_GetPointer(o, gmxapi::MDHolder_Name);
98 // \todo double-check whether there is something we should do to invalidate a PyCapsule.
101 auto capsule = py::capsule(holder, gmxapi::MDHolder_Name, deleter);
102 py::object bind = force_object.attr("bind");
103 // py::capsule does not have bindings and does not implicitly convert to py::object
104 py::object obj = capsule;
109 // Note: Exception behavior is likely to change.
110 // Ref: https://github.com/kassonlab/gmxapi/issues/125
111 throw py::value_error("Argument must provide a `bind` method.");
115 } // end namespace gmxpy