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Bug/conformer preprocessor #109

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merged 3 commits into from
Jan 29, 2024
Merged

Bug/conformer preprocessor #109

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5620c13
fix: [BUG] in adjusting data length when data length is greater than …
singjc Jan 26, 2024
09544a4
test: [ADD] unittest for Data1D struct
singjc Jan 26, 2024
70954a2
fix: [LINT] add brackets for bedmas
singjc Jan 29, 2024
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12 changes: 6 additions & 6 deletions massdash/structs/Data1D.py
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Original file line number Diff line number Diff line change
Expand Up @@ -122,23 +122,23 @@ def adjust_length(self, length):
(new_data, new_intensity) : tuple of padded/truncated data and intensity

"""

#### need to slice the array
if length == len(self.data):
new_data = self.data
new_intensity = self.intensity
elif length < len(self.data):
if length % 2 == 0:
slice_left = slice_right = length // 2
excess_length = len(self.data) - length
if excess_length % 2 == 0:
slice_left = slice_right = excess_length // 2
else: # length % 2 == 1
slice_left = length // 2 + 1
slice_right = length // 2
slice_left = excess_length // 2
slice_right = excess_length + 1 // 2
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new_data = self.data[slice_left:-slice_right]
new_intensity = self.intensity[slice_left:-slice_right]
else: # length > len(self.data):
### infer the chromatogram step size
step = self.data[1] - self.data[0]

both_even_or_odd = length % 2 == len(self.data) % 2
if both_even_or_odd:
pad_left = pad_right = (length - len(self.data)) // 2
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