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Set sample material for partial DoS workspaces
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Refs #9340
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DanNixon committed Oct 2, 2014
1 parent 34def9b commit 61a1751
Showing 1 changed file with 2 additions and 0 deletions.
Expand Up @@ -80,6 +80,7 @@ def PyExec(self):
self._compute_partial(ions, frequencies, eigenvectors, weights)
mtd[self._ws_name].setYUnit('(D/A)^2/amu')
mtd[self._ws_name].setYUnitLabel('Intensity')
SetSampleMaterial(InputWorkspace=self._ws_name, ChemicalFormula=ion_name)

partial_ws_name = self._ws_name + '_' + ion_name
partial_workspaces.append(partial_ws_name)
Expand Down Expand Up @@ -176,6 +177,7 @@ def _compute_partial(self, ion_numbers, frequencies, eigenvectors, weights):
This uses the eigenvectors in a .phonon file to calculate
the partial density of states.
@param ion_numbers - list of ion number to use in calculation
@param frequencies - frequencies read from file
@param eigenvectors - eigenvectors read from file
@param weights - weights for each frequency block
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