diff --git a/CMakeLists.txt b/CMakeLists.txt
index e04c823e952aa672af5441ab28cd4bfba272dd9a..0a671faaf9cd81a87a9aba0b0035f387b5bf5505 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,6 +1,6 @@
-cmake_minimum_required(VERSION 3.15...3.22)
+cmake_minimum_required(VERSION 3.22)
-project(eisgeneratorpy VERSION "1.0")
+project(eisgenerator VERSION "1.0")
if(SKBUILD)
# Scikit-Build does not add your site-packages to the search path
diff --git a/example/example.py b/example/example.py
index ca9096b6fe3f170e68fa03f73c4f0c39b05c986c..0e4212ec33a6ed444e686dcda6388d5cbb6279a1 100755
--- a/example/example.py
+++ b/example/example.py
@@ -1,35 +1,27 @@
#!/bin/python
-import eisgeneratorpy as eis
+import eisgenerator as eis
-def printData(data):
- print('Omega, Re, Im')
- for i in data:
- print(f'{i.omega},{i.im.real},{i.im.imag}')
+model = eis.Model("c{1e-6}r{1e3}")
+print(f"model: {model}")
-model = eis.Model("C{1e-6}R{1e3}")
-
-eis.Log.level = eis.Log.level.DEBUG
+eis.Log.level = eis.Log.level.WARN
print(f'set log level: {eis.Log.level}')
with eis.ostream_redirect(stdout=True, stderr=True):
data = model.execute(1e6)
-print(data.im)
+print(f"data for omega={data.omega}: {data}")
-ranges = list([])
-neededParameters = model.getFlatParametersCount()
-for i in range(neededParameters):
- ranges.append(eis.Range(1, 1000, 1000, True))
+model = eis.Model("c{1e-6~1e-5}r{1e3~1e4}")
omegaRange = eis.Range(1, 1000, 25, True)
-print('Ranges:')
-for eisRange in ranges:
- print(f'{eisRange.start} {eisRange.end} {eisRange.count}')
-
-neededIterations = model.getRequiredStepsForSweeps(list(ranges))
+neededIterations = model.getRequiredStepsForSweeps()
print(f'will need {neededIterations} iterations')
-for i in range(neededIterations):
- #print(f'Spectra {i}:')
- sweep = model.executeParamByIndex(ranges, omegaRange, i)
- #printData(sweep)
+sweeps = model.executeAllSweeps(omegaRange)
+
+spectra = eis.EisSpectra()
+spectra.data = sweeps[200]
+spectra.model = model.getModelStrWithParam(200)
+
+print(spectra)
diff --git a/setup.py b/setup.py
index a7480648d6ce9667e430ae2658257d0ca7c58492..dd602f6eeb8ab97da64b59f7d0d7e9a5233c9c51 100644
--- a/setup.py
+++ b/setup.py
@@ -13,14 +13,14 @@ except ImportError:
from setuptools import find_packages
setup(
- name="eisgeneratorpy",
- version="0.0.1",
- description="a minimal example package (with pybind11)",
- author="Henry Schreiner",
- license="MIT",
+ name="eisgenerator",
+ version="1.0.0",
+ description="",
+ author="Carl Philipp Klemm",
+ license="LGPL-3.0",
packages=find_packages(where="src"),
package_dir={"": "src"},
- cmake_install_dir="src/eisgeneratorpy",
+ cmake_install_dir="src/eisgenerator",
include_package_data=True,
- python_requires=">=3.6",
+ python_requires=">=3.8",
)
diff --git a/src/eisgenerator/__init__.py b/src/eisgenerator/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..2186174b276d5bfae753aee4f1f8683fd241aabd
--- /dev/null
+++ b/src/eisgenerator/__init__.py
@@ -0,0 +1 @@
+from ._core import __doc__, __version__, Model, DataPoint, Range, Log, ParseError, FileError, eisDistance, EisSpectra, eisNyquistDistance, ostream_redirect
diff --git a/src/eisgeneratorpy/__init__.py b/src/eisgeneratorpy/__init__.py
deleted file mode 100644
index 1255adf9b0df6a52086f95db4b5e70ce31394c48..0000000000000000000000000000000000000000
--- a/src/eisgeneratorpy/__init__.py
+++ /dev/null
@@ -1 +0,0 @@
-from ._core import __doc__, __version__, Model, DataPoint, Range, Log, ostream_redirect
diff --git a/src/main.cpp b/src/main.cpp
index a65f0fc70c01b916b945b042ba36f2c86f9d7431..1edfbc1c7df244f70ec20093927364a57bc45ded 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -8,23 +8,58 @@
#include <eisgenerator/eistype.h>
#include <eisgenerator/log.h>
#include <vector>
+#include <sstream>
namespace py = pybind11;
using namespace eis;
+std::string reprEisSpectra(const EisSpectra& spectra)
+{
+ std::stringstream ss;
+ spectra.saveToStream(ss);
+ return ss.str();
+}
+
+std::string reprDataPoint(const DataPoint& dp)
+{
+ std::stringstream ss;
+ ss<<std::scientific;
+ ss<<'('<<dp.im.real()<<'+'<<dp.im.imag()<<"j)";
+ return ss.str();
+}
+
PYBIND11_MODULE(_core, m)
{
py::class_<Model>(m, "Model")
- .def(py::init<const std::string&>())
- .def("execute", &Model::execute)
- .def("executeSweep", &Model::executeSweep)
- .def("executeParamByIndex", &Model::executeParamByIndex)
- .def_static("getRequiredStepsForSweeps", &Model::getRequiredStepsForSweeps)
- .def("getFlatParametersCount", &Model::getFlatParametersCount);
+ .def(py::init<const std::string&, size_t, bool>(),
+ py::arg("str"), py::arg("paramSweepCount") = 100, py::arg("defaultToRange") = false)
+ .def("execute", &Model::execute, py::arg("omaga"), py::arg("omaga") = 0)
+ .def("executeSweep", static_cast<std::vector<DataPoint> (Model::*)(const std::vector<fvalue>&, size_t)>(&Model::executeSweep),
+ py::arg("omega"), py::arg("index") = 0)
+ .def("executeAllSweeps", &Model::executeAllSweeps)
+ .def("getModelStr", &Model::getModelStr)
+ .def("getModelStrWithParam", static_cast<std::string (Model::*)(size_t)>(&Model::getModelStrWithParam),
+ py::arg("index") = 0)
+ .def("getUuid", &Model::getUuid)
+ .def("compile", &Model::compile)
+ .def("isReady", &Model::isReady)
+ .def("resolveSteps", &Model::resolveSteps)
+ .def("getRequiredStepsForSweeps", &Model::getRequiredStepsForSweeps)
+ .def("getCppCode", &Model::getCode)
+ .def("getTorchScript", &Model::getTorchScript)
+ .def("getCompiledFunctionName", &Model::getCompiledFunctionName)
+ .def("__repr__", &Model::getModelStr);
py::class_<DataPoint>(m, "DataPoint")
+ .def(py::init<std::complex<fvalue>, fvalue>(), py::arg("im") = std::complex<fvalue>(0, 0), py::arg("omega") = 100)
.def_readwrite("omega", &DataPoint::omega)
- .def_readwrite("im", &DataPoint::im);
+ .def_readwrite("im", &DataPoint::im)
+ .def("__gt__", &DataPoint::operator>)
+ .def("__lt__", &DataPoint::operator<)
+ .def("__eq__", &DataPoint::operator==)
+ .def("__add__", &DataPoint::operator+)
+ .def("complexVectorLength", &DataPoint::complexVectorLength)
+ .def("__repr__", &reprDataPoint);
py::class_<Range>(m, "Range")
.def(py::init<fvalue, fvalue, size_t, bool>(),
py::arg("startI"),
@@ -34,7 +69,31 @@ PYBIND11_MODULE(_core, m)
.def_readwrite("start", &Range::start)
.def_readwrite("end", &Range::end)
.def_readwrite("count", &Range::count)
- .def_readwrite("log", &Range::log);
+ .def_readwrite("log", &Range::log)
+ .def("stepSize", &Range::stepSize)
+ .def("stepValue", &Range::stepValue)
+ .def("center", &Range::center)
+ .def("at", &Range::at)
+ .def("__getitem__", &Range::at)
+ .def("getString", &Range::getString)
+ .def("getRangeVector", &Range::getRangeVector)
+ .def("fromString", &Range::fromString)
+ .def_static("rangesFromParamString", &Range::rangesFromParamString);
+ py::class_<EisSpectra>(m, "EisSpectra")
+ .def(py::init<>())
+ .def_readwrite("data", &EisSpectra::data)
+ .def_readwrite("model", &EisSpectra::model)
+ .def_readwrite("header", &EisSpectra::header)
+ .def_readwrite("labels", &EisSpectra::labels)
+ .def_readwrite("labelNames", &EisSpectra::labelNames)
+ .def_static("loadFromDisk", &EisSpectra::loadFromDisk)
+ .def("setLabel", &EisSpectra::setLabel)
+ .def("setSzLabels", &EisSpectra::setSzLabels)
+ .def("setLabels", static_cast<void (EisSpectra::*)(const std::vector<double>&)>(&EisSpectra::setLabels))
+ .def("getSzLabels", &EisSpectra::getSzLabels)
+ .def("getFvalueLabels", &EisSpectra::getFvalueLabels)
+ .def("saveToDisk", &EisSpectra::saveToDisk)
+ .def("__repr__", &reprEisSpectra);
py::class_<Log>(m, "Log")
.def_readwrite_static("level", &Log::level);
py::enum_<Log::Level>(m, "Level")
@@ -42,6 +101,10 @@ PYBIND11_MODULE(_core, m)
.value("INFO", Log::INFO)
.value("WARN", Log::WARN)
.value("ERROR", Log::ERROR);
+ py::register_exception<parse_errror>(m, "ParseError");
+ py::register_exception<file_error>(m, "FileError");
py::add_ostream_redirect(m, "ostream_redirect");
+ m.def("eisDistance", &eisDistance);
+ m.def("eisNyquistDistance", &eisNyquistDistance);
m.attr("__version__") = "1.0";
}