[](GmxMdParams* self, const std::string& key, int64_t value) {
gmxapicompat::setParam(self, key, value);
},
- py::arg("key").none(false), py::arg("value").none(false),
+ py::arg("key").none(false),
+ py::arg("value").none(false),
"Use a dictionary to update simulation parameters.");
mdparams.def("set",
[](GmxMdParams* self, const std::string& key, double value) {
gmxapicompat::setParam(self, key, value);
},
- py::arg("key").none(false), py::arg("value").none(false),
+ py::arg("key").none(false),
+ py::arg("value").none(false),
"Use a dictionary to update simulation parameters.");
mdparams.def("set",
[](GmxMdParams* self, const std::string& key, py::none) {
// unsetParam(self, key);
},
- py::arg("key").none(false), py::arg("value"),
+ py::arg("key").none(false),
+ py::arg("value"),
"Use a dictionary to update simulation parameters.");
return params;
});
- module.def("read_tprfile", &readTprFile, py::arg("filename"),
+ module.def("read_tprfile",
+ &readTprFile,
+ py::arg("filename"),
"Get a handle to a TPR file resource for a given file name.");
module.def("write_tprfile",
auto topology = gmxapicompat::getTopologySource(tprReadHandle);
gmxapicompat::writeTprFile(filename, *params, *structure, *state, *topology);
},
- py::arg("filename").none(false), py::arg("parameters"),
+ py::arg("filename").none(false),
+ py::arg("parameters"),
"Write a new TPR file with the provided data.");
module.def("copy_tprfile",
[](const gmxapicompat::TprReadHandle& input, std::string outFile) {
return gmxapicompat::copy_tprfile(input, outFile);
},
- py::arg("source"), py::arg("destination"),
+ py::arg("source"),
+ py::arg("destination"),
"Copy a TPR file from ``source`` to ``destination``.");
module.def("rewrite_tprfile",
[](std::string input, std::string output, double end_time) {
return gmxapicompat::rewrite_tprfile(input, output, end_time);
},
- py::arg("source"), py::arg("destination"), py::arg("end_time"),
+ py::arg("source"),
+ py::arg("destination"),
+ py::arg("end_time"),
"Copy a TPR file from ``source`` to ``destination``, replacing `nsteps` with "
"``end_time``.");
}