def setUp(self):
unittest.TestCase.setUp(self)
self.material = Argon()
self.initialize_material()
self.real_xtarget = 3.525
self.reciprocal_xtarget = 1.94
self.fourier_filter_cutoff = 1.5
filename = self.material.reciprocal_space_filename
self.kwargs_for_files = {
'Files': [{
'Filename': get_data_path(filename),
'ReciprocalFunction': 'S(Q)',
'Qmin': 0.02,
'Qmax': 15.0,
'Y': {
'Offset': 0.0,
'Scale': 1.0
},
'X': {
'Offset': 0.0
}
}, {
'Filename':
get_data_path(self.material.reciprocal_space_filename),
'ReciprocalFunction':
'S(Q)',
'Qmin':
1.90,
'Qmax':
35.2,
'Y': {
'Offset': 0.0,
'Scale': 1.0
},
'X': {
'Offset': 0.0
}
}]
}
self.kwargs_for_stog_input = {
'NumberDensity': self.material.kwargs['rho'],
'<b_coh>^2': self.material.kwargs['<b_coh>^2'],
'<b_tot^2>': self.material.kwargs['<b_tot^2>'],
'FourierFilter': {
'Cutoff': self.fourier_filter_cutoff
},
'OmittedXrangeCorrection': False,
'Rdelta': self.r[1] - self.r[0],
'Rmin': min(self.r),
'Rmax': max(self.r)
}
def setUp(self):
super(TestFourierFilterArgon, self).setUp()
self.material = Argon()
self.initialize_material()
def create_argon():
ar = Argon()
create_and_write_both_type_of_functions(ar.lammps_gr_filename,
ar.real_space_filename,
ar.reciprocal_space_filename,
**ar.kwargs)
def setUp(self):
super(TestTransformerArgon, self).setUp()
self.material = Argon()
self.initialize_material()
def setUp(self):
super(TestConverterReciprocalSpaceArgon, self).setUp()
self.material = Argon()
self.initialize_material()