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Commit e56a01f5 authored by Remi Perenon's avatar Remi Perenon

Revert "Rolling back modifications that broke functional tests"

This reverts commit 68bcdf58.
parent 16071ec2
Pipeline #4310 failed with stages
in 11 minutes and 46 seconds
......@@ -128,10 +128,6 @@ class DynamicCoherentStructureFactor(IJob):
qVectors = self.configuration["q_vectors"]["value"][shell]["q_vectors"]
qVectors = traj.universe._boxToRealPointArray(qVectors.T)
qVectors = qVectors.T
rho = {}
for element in self.configuration['atom_selection']['unique_names']:
rho[element] = numpy.zeros((self._nFrames, qVectors.shape[1]), dtype = numpy.complex64)
......@@ -141,8 +137,6 @@ class DynamicCoherentStructureFactor(IJob):
conf = traj.configuration[frame]
conf.convertToBoxCoordinates()
for element,idxs in self._indexesPerElement.items():
selectedCoordinates = numpy.take(conf.array, idxs, axis=0)
rho[element][i,:] = numpy.sum(numpy.exp(1j*numpy.dot(selectedCoordinates, qVectors)),axis=0)
......
......@@ -51,10 +51,6 @@ class OutputData(collections.OrderedDict):
for fmt in formats:
REGISTRY["format"][fmt].write(basename, self, header)
def __setitem__(self, item, value):
# Explicitely discard any changes on output data
pass
class IOutputVariable(numpy.ndarray):
'''
Defines a MDANSE output variable.
......
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