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Make constrainAsSpaceGroup take effect immediately. As it is the constraints are applied after iterating the resultant object.
constrainAsSpaceGroup
from __future__ import print_function from diffpy.Structure import Structure, Atom from diffpy.srfit.structure import struToParameterSet, constrainAsSpaceGroup stru = Structure([Atom('X')]) stru.lattice.setLatPar(3.52, 3.52, 3.52) phase = struToParameterSet("nickel", stru) sgpars = constrainAsSpaceGroup(phase, 'Fm-3m') print("initial constraints:", phase._formatConstraints()) list(sgpars) print("after sgpars iteration:", phase._formatConstraints())
outputs
initial constraints: [] after sgpars iteration: ['lattice.b <-- a', 'lattice.c <-- a']
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Make
constrainAsSpaceGroup
take effect immediately. As it is the constraints are applied after iterating the resultant object.outputs
The text was updated successfully, but these errors were encountered: