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Compare multiplicities calculated by sytsym to those given in cif #355

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Merged
briantoby merged 3 commits into from
Aug 19, 2026
Merged

Compare multiplicities calculated by sytsym to those given in cif #355

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b524023
Update G2phase_CIF.py
MaxPelly Aug 18, 2026
03c5947
Comment out warning for missing multiplicities in CIF
briantoby Aug 18, 2026
ad71ab7
Improve multiplicity warning messages
briantoby Aug 19, 2026
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16 changes: 16 additions & 0 deletions GSASII/imports/G2phase_CIF.py
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Original file line number Diff line number Diff line change
Expand Up @@ -427,6 +427,15 @@ def Reader(self,filename, ParentFrame=None, usedRanIdList=[], **unused):
atomlbllist = [] # table to look up atom IDs
atomloop = blk.GetLoop('_atom_site_label')
atomkeys = [i.lower() for i in atomloop.keys()]
for _key_i, _key in enumerate(atomkeys):
if "site_symmetry_multiplicity" in _key: # accept both _atom_site_site_symmetry_multiplicity and _atom_site_symmetry_multiplicity
multiplicity_key = _key
multiplicity_key_i = _key_i
break
else:
multiplicity_key = False
#self.warnings += "Unable to find site multiplicities in CIF, will not be able to cross check calculated multiplicities."
print("Unable to find site multiplicities in CIF. No multiplicity cross check.")
if not blk.get('_atom_site_type_symbol'):
isodistort_warnings += '\natom types are missing. \n Check & revise atom types as needed'
if magnetic:
Expand Down Expand Up @@ -556,6 +565,13 @@ def Reader(self,filename, ParentFrame=None, usedRanIdList=[], **unused):
atomlist[9] = 'I'
atomlist[11:17] = [0.,0.,0.,0.,0.,0.]
atomlist[7],atomlist[8] = G2spc.SytSym(atomlist[3:6],SGData)[:2]
if multiplicity_key:
expected_multiplicity = int(aitem[multiplicity_key_i])
observed_multiplicity = atomlist[8]
if expected_multiplicity == observed_multiplicity:
pass
else:
self.warnings += f"Provided ({expected_multiplicity}) and calculated ({observed_multiplicity}) multiplicity for {atomlist[0]} differ\n"
atomlist[1] = G2elem.FixValence(atomlist[1])
atomlist.append(ran.randint(0,sys.maxsize)) # add a random Id
self.Phase['Atoms'].append(atomlist)
Expand Down