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Translate relfections to heatmap x-coords

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This commit is contained in:
rasmusvt 2022-04-06 13:42:34 +02:00
parent dd7f2d9dea
commit 6372603324
2 changed files with 49 additions and 30 deletions
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25
beamtime/xrd/io.py
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@ -400,7 +400,7 @@ def revert_offset(diffractogram,which=None):
return diffractogram
def load_reflection_table(data, options={}):
def load_reflection_table(data: dict, reflections_params: dict, options={}):
required_options = ['ref_wavelength', 'to_wavelength']
@ -413,12 +413,12 @@ def load_reflection_table(data, options={}):
# VESTA outputs the file with a header that has a space between the parameter and units - so there is some extra code to rectify the issue
# that ensues from this formatting
reflections = pd.read_csv(data['path'], delim_whitespace=True)
reflections = pd.read_csv(reflections_params['path'], delim_whitespace=True)
# Remove the extra column that appears from the headers issue
reflections.drop(reflections.columns[-1], axis=1, inplace=True)
with open(data['path'], 'r') as f:
with open(reflections_params['path'], 'r') as f:
line = f.readline()
headers = line.split()
@ -434,13 +434,28 @@ def load_reflection_table(data, options={}):
reflections = translate_wavelengths(data=reflections, wavelength=options['ref_wavelength'], to_wavelength=options['to_wavelength'])
#print(reflections)
if 'heatmap' in data.keys():
start_2th, stop_2th = data['diffractogram'][0]['2th'].min(), data['diffractogram'][0]['2th'].max()
len_2th = stop_2th - start_2th
#print(start_2th, stop_2th, len_2th)
start_heatmap, stop_heatmap = 0, data['heatmap'].shape[1]
len_heatmap = stop_heatmap - start_heatmap
#print(start_heatmap, stop_heatmap, len_heatmap)
scale = len_heatmap/len_2th
#print(scale)
#print(stop_2th * scale)
reflections['heatmap'] = (reflections['2th']-start_2th) * scale
return reflections
def translate_wavelengths(data, wavelength, to_wavelength=None):
def translate_wavelengths(data: pd.DataFrame, wavelength: float, to_wavelength=None) -> pd.DataFrame:
# FIXME Somewhere here there is an invalid arcsin-argument. Not sure where.
pd.options.mode.chained_assignment = None