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feat: ✨ Add global fitting plots #608

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Merged
merged 3 commits into from
Feb 17, 2023
Merged

feat: ✨ Add global fitting plots #608

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f4a38be
feat: :sparkles: Add `global fitting` plots
Anselmoo Feb 16, 2023
6cb78fb
Merge branch 'main' into Anselmoo/issue606
Anselmoo Feb 17, 2023
f7c154e
Merge branch 'main' into Anselmoo/issue606
Anselmoo Feb 17, 2023
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34 changes: 30 additions & 4 deletions spectrafit/plugins/notebook.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -249,6 +249,29 @@ def plot_dataframe(self, args_plot: PlotAPI, df: pd.DataFrame) -> None:
)
fig.show()

def plot_global_fit(self, args_plot: PlotAPI, df: pd.DataFrame) -> None:
"""Plot the global dataframe according to the PlotAPI arguments.

Args:
args_plot (PlotAPI): PlotAPI object for the settings of the plot.
df (pd.DataFrame): Dataframe to plot.
"""
for i in range(
1,
sum(1 for _col in df.columns if _col.startswith(ColumnNamesAPI().fit)) + 1,
):
_col = [col for col in df.columns if col.endswith(str(i))]
_col.append(ColumnNamesAPI().energy)
_df = df[_col]
_df = _df.rename(
columns={
f"{ColumnNamesAPI().intensity}_{i}": ColumnNamesAPI().intensity,
f"{ColumnNamesAPI().fit}_{i}": ColumnNamesAPI().fit,
f"{ColumnNamesAPI().residual}_{i}": ColumnNamesAPI().residual,
}
)
self.plot_2dataframes(args_plot, _df)

def plot_metric(
self,
args_plot: PlotAPI,
Expand Down Expand Up @@ -385,7 +408,7 @@ def export_df(self, df: pd.DataFrame, args: FnameAPI) -> None:
and suffix.
"""
df.to_csv(
self.fname2Path(
self.fname2path(
fname=args.fname,
prefix=args.prefix,
suffix=args.suffix,
Expand All @@ -403,7 +426,7 @@ def export_report(self, report: Dict[Any, Any], args: FnameAPI) -> None:
and suffix.
"""
with open(
self.fname2Path(
self.fname2path(
fname=args.fname,
prefix=args.prefix,
suffix=args.suffix,
Expand All @@ -414,7 +437,7 @@ def export_report(self, report: Dict[Any, Any], args: FnameAPI) -> None:
tomli_w.dump(report, f)

@staticmethod
def fname2Path(
def fname2path(
fname: str,
suffix: str,
prefix: Optional[str] = None,
Expand Down Expand Up @@ -932,7 +955,10 @@ def plot_preprocessed_df(self) -> None:

def plot_fit_df(self) -> None:
"""Plot the fit."""
self.plot_2dataframes(args_plot=self.args_plot, df_1=self.df_fit)
if self.global_ == 1:
self.plot_global_fit(args_plot=self.args_plot, df=self.df_fit)
else:
self.plot_2dataframes(args_plot=self.args_plot, df_1=self.df_fit)

def plot_current_metric(
self,
Expand Down
73 changes: 64 additions & 9 deletions spectrafit/plugins/test/test_notebook.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@
from typing import Any
from typing import Dict
from typing import List
from typing import Union
from unittest import mock

import pandas as pd
Expand Down Expand Up @@ -45,6 +46,15 @@ def dataframe_2_fixture() -> pd.DataFrame:
)


@pytest.fixture(name="dataframe_global")
def dataframe_global_fixture() -> pd.DataFrame:
"""Create a DataFrameDisplay object."""
return pd.read_csv(
"https://github.com/Anselmoo/spectrafit/blob/"
"9cf51ce020925228be26468763466c7fd91fedf0/Examples/example_6_fit.csv?raw=true"
)


@pytest.fixture(name="x_column")
def x_column_fixture(dataframe: pd.DataFrame) -> str:
"""Create a x_column object."""
Expand Down Expand Up @@ -138,7 +148,7 @@ def class_spectrafit_fixture(
dataframe_2: pd.DataFrame,
initial_model: List[Dict[str, Dict[str, Dict[str, Any]]]],
tmp_path: Path,
) -> Dict[Any, Any]:
) -> Dict[str, Union[SpectraFitNotebook, Path]]:
"""Create a SpectraFitNotebook object."""
_df = pd.DataFrame(data={"x": [1, 2, 3], "y": [1, 2, 3]})
sp = SpectraFitNotebook(
Expand All @@ -155,6 +165,30 @@ def class_spectrafit_fixture(
return {"sp": sp, "tmpdir": tmp_path}


@pytest.fixture(name="class_spectrafit_fit_global")
def class_spectrafit_fixture_fit_global(
dataframe_global: pd.DataFrame,
initial_model: List[Dict[str, Dict[str, Dict[str, Any]]]],
tmp_path: Path,
) -> Dict[str, Union[SpectraFitNotebook, Path]]:
"""Create a SpectraFitNotebook object."""
dataframe_init = pd.read_csv(
"https://github.com/Anselmoo/spectrafit/blob/"
"9cf51ce020925228be26468763466c7fd91fedf0/Examples/data_global.csv?raw=true"
)

sp = SpectraFitNotebook(
df=dataframe_init,
x_column="energy",
y_column=["y_1", "y_2", "y_3"],
fname="test",
folder=str(tmp_path),
)
sp.df_fit = dataframe_global
sp.initial_model = initial_model
return {"sp": sp, "tmpdir": tmp_path}


@pytest.fixture(name="class_spectrafit_fit")
def class_spectrafit_fixture_fit(
dataframe: pd.DataFrame, x_column: str, y_column: str, tmp_path: Path
Expand Down Expand Up @@ -227,6 +261,16 @@ def test_dataframe_plot_4(self, dataframe_2: pd.DataFrame) -> None:
)
mock_show.assert_called_once()

def test_dataframe_plot_global(self, dataframe_global: pd.DataFrame) -> None:
"""Test global plot."""
pp = DataFramePlot()
with mock.patch(__plotly_io_show__) as mock_show:
pp.plot_global_fit(
args_plot=PlotAPI(x="Energy", y="Intensity", title="Test"),
df=dataframe_global,
)
mock_show.assert_called()


def test_dataframe_display_all(dataframe: pd.DataFrame) -> None:
"""Test the DataFrameDisplay class."""
Expand Down Expand Up @@ -270,9 +314,9 @@ def test_export_report(self, dataframe: pd.DataFrame, tmp_path: Path) -> None:

def test_static_fname(self) -> None:
"""Test the static function of generating PathPosixs."""
assert isinstance(ExportResults.fname2Path(fname="test", suffix="csv"), Path)
assert isinstance(ExportResults.fname2path(fname="test", suffix="csv"), Path)
assert isinstance(
ExportResults.fname2Path(
ExportResults.fname2path(
fname="test", suffix="csv", folder="tmp", prefix="prefix"
),
Path,
Expand Down Expand Up @@ -350,19 +394,19 @@ def test_export_df(self, class_spectrafit: Dict[Any, Any]) -> None:
class_spectrafit["sp"].export_df_org
class_spectrafit["sp"].export_df_pre
class_spectrafit["sp"].export_df_metric
assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=class_spectrafit["tmpdir"], fname="test", prefix="act", suffix="csv"
).exists()
assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=class_spectrafit["tmpdir"], fname="test", prefix="fit", suffix="csv"
).exists()
assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=class_spectrafit["tmpdir"], fname="test", prefix="org", suffix="csv"
).exists()
assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=class_spectrafit["tmpdir"], fname="test", prefix="pre", suffix="csv"
).exists()
assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=class_spectrafit["tmpdir"],
fname="test",
prefix="metric",
Expand Down Expand Up @@ -413,6 +457,17 @@ def test_plot_fit(
class_spectrafit["sp"].plot_fit_df()
mock_show.assert_called_once()

@pytest.mark.skipif(sys.platform == "win32", reason="does not run on windows")
@pytest.mark.webtest
def test_plot_global(
self,
class_spectrafit_fit_global: Dict[Any, Any],
) -> None:
"""Test the plot function for global fitting routine."""
with mock.patch(__plotly_io_show__) as mock_show:
class_spectrafit_fit_global["sp"].plot_fit_df()
mock_show.assert_called()

def test_display(
self,
class_spectrafit: Dict[Any, Any],
Expand All @@ -437,7 +492,7 @@ def test_generate_report(
sp.df_fit = dataframe_2
sp.generate_report

assert ExportResults.fname2Path(
assert ExportResults.fname2path(
folder=sp.export_args_out.folder,
fname="test",
suffix="lock",
Expand Down
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