def get_generator_parameters(self):
kwargs = {}
kwargs['generator_class'] = 'MWNTGenerator'
kwargs['Lz'] = self.mwnt_Lz_double_spin_box.value()
kwargs['Ch_list'] = \
[get_chiral_indices_from_str(i.text()) for i in
[self.mwnt_Ch_list_widget.item(index) for
index in range(self.mwnt_Ch_list_widget.count())]]
if self.mwnt_Ch_list_radio_button.isChecked():
pass
else:
kwargs['Nwalls'] = self.Nwalls_spin_box.value()
kwargs['min_wall_diameter'] = \
self.min_wall_diameter_double_spin_box.value()
kwargs['max_wall_diameter'] = \
self.max_wall_diameter_double_spin_box.value()
kwargs['wall_spacing'] = \
self.wall_spacing_double_spin_box.value()
if self.bundle_generator_check_box.isChecked():
kwargs['bundle_packing'] = 'hcp'
kwargs['nx'] = self.bundle_nx_spin_box.value()
kwargs['ny'] = self.bundle_ny_spin_box.value()
# kwargs['Ntubes'] = self.model.structure.Ntubes
kwargs['generator_class'] = 'MWNTBundleGenerator'
return kwargs
def get_generator_parameters(self):
kwargs = {}
kwargs['generator_class'] = 'MWNTGenerator'
kwargs['Lz'] = self.mwnt_Lz_double_spin_box.value()
kwargs['Ch_list'] = \
[get_chiral_indices_from_str(i.text()) for i in
[self.mwnt_Ch_list_widget.item(index) for
index in range(self.mwnt_Ch_list_widget.count())]]
if self.mwnt_Ch_list_radio_button.isChecked():
pass
else:
kwargs['Nwalls'] = self.Nwalls_spin_box.value()
kwargs['min_wall_diameter'] = \
self.min_wall_diameter_double_spin_box.value()
kwargs['max_wall_diameter'] = \
self.max_wall_diameter_double_spin_box.value()
kwargs['wall_spacing'] = \
self.wall_spacing_double_spin_box.value()
if self.bundle_generator_check_box.isChecked():
kwargs['bundle_packing'] = 'hcp'
kwargs['nx'] = self.bundle_nx_spin_box.value()
kwargs['ny'] = self.bundle_ny_spin_box.value()
# kwargs['Ntubes'] = self.model.structure.Ntubes
kwargs['generator_class'] = 'MWNTBundleGenerator'
return kwargs
def __init__(self, item=None, parent=None):
self.item = item
self.parent = parent
super().__init__(parent)
self.setupUi(self)
if item is not None:
n, m = get_chiral_indices_from_str(item.text())
self.n_spin_box.setValue(n)
self.m_spin_box.setValue(m)
def run_analysis(datafile, datalog=None, datagroup=None, Ch_subgroup=None):
print('data file: {}'.format(datafile))
structure_Ch = get_chiral_indices_from_str(datafile[:4])
if structure_Ch is not None and datalog is not None:
atoms = DATAReader(datafile).atoms
Ch = str(structure_Ch)
if datagroup is None:
datagroup = '0'
group = datalog.require_group(datagroup)
gCh = group.require_group(Ch)
#subgCh = gCh.require_group('generated')
dset = 'mean_misalignment_angle'
dset = gCh.require_dataset(dset, shape=(atoms.Natoms,),
dtype=np.float64)
mean_misalignment_angle = np.degrees(atoms.mean_misalignment_angle)
print('mean_misalignment_angle: {}'.format(mean_misalignment_angle))
