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fixed
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daichengxin committed Sep 15, 2023
1 parent 41d2302 commit e3861e9
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10 changes: 5 additions & 5 deletions pmultiqc/modules/quantms/quantms.py
Original file line number Diff line number Diff line change
Expand Up @@ -910,7 +910,7 @@ def CalHeatMapScore(self):
pep_table.columns.tolist()))

for name, group in pep_table.groupby("stand_spectra_ref"):
self.heatmap_con_score[name] = 1 - np.sum(np.sum(
self.heatmap_con_score[name] = 1.0 - np.sum(np.sum(
group[group['accession'].str.contains(config.kwargs["contaminant_affix"])][study_variables])) / \
np.sum(np.sum(group[study_variables]))
if config.kwargs['remove_decoy']:
Expand Down Expand Up @@ -945,9 +945,9 @@ def CalHeatMapScore(self):
worst = ((1 - y) ** 0.5) * 1 / n + (y ** 0.5) * (n - 1) / n
sc = np.sum(np.abs(x - y) ** 0.5) / n
if worst == 0:
self.ID_RT_score[name] = 1
self.ID_RT_score[name] = 1.0
else:
self.ID_RT_score[name] = (worst - sc) / worst
self.ID_RT_score[name] = float((worst - sc) / worst)

# For HeatMapOverSamplingScore
self.HeatmapOverSamplingScore[name] = self.oversampling[name]['1'] / np.sum(list(self.oversampling[name].values()))
Expand Down Expand Up @@ -1106,8 +1106,8 @@ def read_mzml_info():
charge_group = mzml_df.groupby("Charge").size()
ms_level_group = mzml_df.groupby("MSLevel").size()
charge_2 = charge_group[2] if 2 in charge_group else 0
ms1_number = ms_level_group[1] if 1 in ms_level_group else 0
ms2_number = ms_level_group[2] if 2 in ms_level_group else 0
ms1_number = int(ms_level_group[1]) if 1 in ms_level_group else 0
ms2_number = int(ms_level_group[2]) if 2 in ms_level_group else 0
self.total_ms2_spectra = self.total_ms2_spectra + ms2_number
mzml_table[m].update({'MS1_Num': mzml_table[m]['MS1_Num'] + ms1_number})
mzml_table[m].update({'MS2_Num': mzml_table[m]['MS2_Num'] + ms2_number})
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4 changes: 2 additions & 2 deletions setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -7,11 +7,11 @@

from setuptools import setup, find_packages

version = '0.0.19'
version = '0.0.20'


def readme():
with open('README.md') as f:
with open('README.md', encoding="utf-8") as f:
return f.read()


Expand Down

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