def test4(self): swnt = SWNTGenerator(n=10, m=5, nz=1) bundle = \ SWNTBundleGenerator(n=10, m=5, nx=3, ny=3, nz=1, bundle_packing='ccp') assert_true(bundle.Natoms, bundle.Ntubes * swnt.Natoms) assert_equal(bundle.Ntubes, len(set(bundle.mol_ids)))
def test2(self): bundle = SWNTBundleGenerator(n=10, m=0, nx=10, ny=3, nz=5) assert_equal(bundle.Ntubes, len(set(bundle.mol_ids))) bundle.save() self.tmpdata.append(bundle.fname) bundle.save(structure_format='data') self.tmpdata.append(bundle.fname)
def test3(self): bundle = \ SWNTBundleGenerator(n=10, m=5, nx=3, ny=3, nz=1, bundle_packing='ccp') assert_equal(bundle.Ntubes, len(set(bundle.mol_ids))) bundle.save() self.tmpdata.append(bundle.fname) bundle.save(structure_format='data') self.tmpdata.append(bundle.fname)
def test1(self): bundle = SWNTBundleGenerator(n=10, m=5, nx=3, ny=3, nz=1, bundle_geometry='hexagon') assert_equal(bundle.Ntubes, len(set(bundle.mol_ids))) bundle.save() self.tmpdata.append(bundle.fname) bundle.save(structure_format='data') self.tmpdata.append(bundle.fname)
from sknano.generators import SWNTBundleGenerator bundle = SWNTBundleGenerator(n=10, m=5, nz=2, bundle_geometry='hexagon') bundle.save_data()