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36 * \brief Exports TPR I/O tools during Python module initialization.
38 * Provides _gmxapi.SimulationParameters and _gmxapi.TprFile classes, as well
39 * as module functions read_tprfile, write_tprfile, copy_tprfile, and rewrite_tprfile.
41 * TprFile is a Python object that holds a gmxapicompat::TprReadHandle.
43 * SimulationParameters is the Python type for data sources providing the
44 * simulation parameters aspect of input to simulation operations.
46 * \author M. Eric Irrgang <ericirrgang@gmail.com>
47 * \ingroup module_python
50 #include "gmxapi/exceptions.h"
52 #include "gmxapi/gmxapicompat.h"
53 #include "gmxapi/compat/mdparams.h"
54 #include "gmxapi/compat/tpr.h"
58 using gmxapi::GmxapiType;
64 void detail::export_tprfile(pybind11::module& module)
66 namespace py = pybind11;
67 using gmxapicompat::GmxMdParams;
68 using gmxapicompat::readTprFile;
69 using gmxapicompat::TprReadHandle;
71 py::class_<GmxMdParams> mdparams(module, "SimulationParameters");
72 // We don't want Python users to create invalid params objects, so don't
73 // export a constructor until we can default initialize a valid one.
74 // mdparams.def(py::init());
77 [](const GmxMdParams& self) {
79 for (const auto& key : gmxapicompat::keys(self))
83 // TODO: More complete typing and dispatching.
84 // This only handles the two types described in the initial implementation.
85 // Less trivial types (strings, maps, arrays) warrant additional
86 // design discussion before being exposed through an interface
88 // Also reference https://gitlab.com/gromacs/gromacs/-/issues/2993
90 // We can use templates and/or tag dispatch in a more complete
91 // future implementation.
92 const auto& paramType = gmxapicompat::mdParamToType(key);
93 if (paramType == GmxapiType::FLOAT64)
95 dictionary[key.c_str()] = extractParam(self, key, double());
97 else if (paramType == GmxapiType::INT64)
99 dictionary[key.c_str()] = extractParam(self, key, int64_t());
102 catch (const gmxapicompat::ValueError& e)
104 throw gmxapi::ProtocolError(std::string("Unknown parameter: ") + key);
109 "Get a dictionary of the parameters.");
111 // Overload a setter for each known type and None
114 [](GmxMdParams* self, const std::string& key, int64_t value) {
115 gmxapicompat::setParam(self, key, value);
117 py::arg("key").none(false),
118 py::arg("value").none(false),
119 "Use a dictionary to update simulation parameters.");
122 [](GmxMdParams* self, const std::string& key, double value) {
123 gmxapicompat::setParam(self, key, value);
125 py::arg("key").none(false),
126 py::arg("value").none(false),
127 "Use a dictionary to update simulation parameters.");
130 [](GmxMdParams* self, const std::string& key, py::none) {
131 // unsetParam(self, key);
133 py::arg("key").none(false),
135 "Use a dictionary to update simulation parameters.");
138 py::class_<TprReadHandle> tprfile(module, "TprFile");
139 tprfile.def("params", [](const TprReadHandle& self) {
140 auto params = gmxapicompat::getMdParams(self);
144 module.def("read_tprfile",
147 "Get a handle to a TPR file resource for a given file name.");
151 [](std::string filename, const GmxMdParams& parameterObject) {
152 auto tprReadHandle = gmxapicompat::getSourceFileHandle(parameterObject);
153 auto params = gmxapicompat::getMdParams(tprReadHandle);
154 auto structure = gmxapicompat::getStructureSource(tprReadHandle);
155 auto state = gmxapicompat::getSimulationState(tprReadHandle);
156 auto topology = gmxapicompat::getTopologySource(tprReadHandle);
157 gmxapicompat::writeTprFile(filename, *params, *structure, *state, *topology);
159 py::arg("filename").none(false),
160 py::arg("parameters"),
161 "Write a new TPR file with the provided data.");
165 [](const gmxapicompat::TprReadHandle& input, std::string outFile) {
166 return gmxapicompat::copy_tprfile(input, outFile);
169 py::arg("destination"),
170 "Copy a TPR file from ``source`` to ``destination``.");
174 [](std::string input, std::string output, double end_time) {
175 return gmxapicompat::rewrite_tprfile(input, output, end_time);
178 py::arg("destination"),
180 "Copy a TPR file from ``source`` to ``destination``, replacing `nsteps` with "
184 } // end namespace gmxpy