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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());
75 mdparams.def("extract",
76 [](const GmxMdParams& self) {
78 for (const auto& key : gmxapicompat::keys(self))
82 // TODO: More complete typing and dispatching.
83 // This only handles the two types described in the initial implementation.
84 // Less trivial types (strings, maps, arrays) warrant additional
85 // design discussion before being exposed through an interface
87 // Also reference https://gitlab.com/gromacs/gromacs/-/issues/2993
89 // We can use templates and/or tag dispatch in a more complete
90 // future implementation.
91 const auto& paramType = gmxapicompat::mdParamToType(key);
92 if (paramType == GmxapiType::FLOAT64)
94 dictionary[key.c_str()] = extractParam(self, key, double());
96 else if (paramType == GmxapiType::INT64)
98 dictionary[key.c_str()] = extractParam(self, key, int64_t());
101 catch (const gmxapicompat::ValueError& e)
103 throw gmxapi::ProtocolError(std::string("Unknown parameter: ") + key);
108 "Get a dictionary of the parameters.");
110 // Overload a setter for each known type and None
112 [](GmxMdParams* self, const std::string& key, int64_t value) {
113 gmxapicompat::setParam(self, key, value);
115 py::arg("key").none(false),
116 py::arg("value").none(false),
117 "Use a dictionary to update simulation parameters.");
119 [](GmxMdParams* self, const std::string& key, double value) {
120 gmxapicompat::setParam(self, key, value);
122 py::arg("key").none(false),
123 py::arg("value").none(false),
124 "Use a dictionary to update simulation parameters.");
126 [](GmxMdParams* self, const std::string& key, py::none) {
127 // unsetParam(self, key);
129 py::arg("key").none(false),
131 "Use a dictionary to update simulation parameters.");
134 py::class_<TprReadHandle> tprfile(module, "TprFile");
135 tprfile.def("params", [](const TprReadHandle& self) {
136 auto params = gmxapicompat::getMdParams(self);
140 module.def("read_tprfile",
143 "Get a handle to a TPR file resource for a given file name.");
145 module.def("write_tprfile",
146 [](std::string filename, const GmxMdParams& parameterObject) {
147 auto tprReadHandle = gmxapicompat::getSourceFileHandle(parameterObject);
148 auto params = gmxapicompat::getMdParams(tprReadHandle);
149 auto structure = gmxapicompat::getStructureSource(tprReadHandle);
150 auto state = gmxapicompat::getSimulationState(tprReadHandle);
151 auto topology = gmxapicompat::getTopologySource(tprReadHandle);
152 gmxapicompat::writeTprFile(filename, *params, *structure, *state, *topology);
154 py::arg("filename").none(false),
155 py::arg("parameters"),
156 "Write a new TPR file with the provided data.");
158 module.def("copy_tprfile",
159 [](const gmxapicompat::TprReadHandle& input, std::string outFile) {
160 return gmxapicompat::copy_tprfile(input, outFile);
163 py::arg("destination"),
164 "Copy a TPR file from ``source`` to ``destination``.");
166 module.def("rewrite_tprfile",
167 [](std::string input, std::string output, double end_time) {
168 return gmxapicompat::rewrite_tprfile(input, output, end_time);
171 py::arg("destination"),
173 "Copy a TPR file from ``source`` to ``destination``, replacing `nsteps` with "
177 } // end namespace gmxpy