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fix mmtf bio_assembly parsing
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jamesmkrieger committed Jan 24, 2024
1 parent 3038446 commit 546f298
Showing 1 changed file with 6 additions and 6 deletions.
12 changes: 6 additions & 6 deletions prody/proteins/mmtffile.py
Original file line number Diff line number Diff line change
Expand Up @@ -192,7 +192,6 @@ def _parseMMTF(mmtf_struc, **kwargs):
def set_header(data_api):

#get the transform here and convert it to the format that prody wants
assembly = data_api.bio_assembly[0]
chain_list = data_api.chain_name_list
assembly = _bio_transform(data_api)
header = {
Expand All @@ -210,20 +209,21 @@ def set_header(data_api):

def _bio_transform(dec):
ret = {}
matrix_line_format_string = ' %9.6f %9.6f %9.6f %9.5f \n'
for t in dec.bio_assembly:
name = t['name']
L = []
for trans in t['transformList']:
chis = trans['chainIndexList']
chains = sorted(set([dec.chain_name_list[c] for c in chis]))
m = trans['matrix']
L += [chains, '%f %f %f %f'%tuple(m[:4]),
'%f %f %f %f'%tuple(m[4:8]),
'%f %f %f %f'%tuple(m[8:12])]
L += [chains,
matrix_line_format_string % tuple(m[:4]),
matrix_line_format_string % tuple(m[4:8]),
matrix_line_format_string % tuple(m[8:12])]
ret[t['name']] = L
return ret

def set_info(atomgroup, mmtf_data,get_bonds=False,altloc_sel=None):
def set_info(atomgroup, mmtf_data, get_bonds=False, altloc_sel=None):

mmtfHETATMtypes = set([
"D-SACCHARIDE",
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