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))