def test4(): swnt = SWNT((10, 5)) assert_equal(swnt.element1, 'C') assert_equal(swnt.element2, 'C') print(swnt) print(swnt.basis) print(swnt.unit_cell) print(type(swnt.basis)) print(swnt) print(swnt.basis) print(swnt.basis[:2]) print(type(swnt.basis[:2])) print(swnt.crystal_cell) print(swnt.crystal_cell.basis) swnt.element1 = 'N' assert_equal(swnt.element1, 'N') print(swnt) swnt.element2 = 'Ar' assert_equal(swnt.element2, 'Ar') print(swnt) assert_equal(swnt.unit_cell.basis.symbols.tolist()[:2], ['N', 'Ar']) assert_equal(swnt.crystal_cell.basis.symbols.tolist()[:2], ['N', 'Ar']) assert_equal(swnt.basis, ['N', 'Ar'])
def test6(): swnt = SWNT((10, 5), element1='B', element2='N') assert_equal(swnt.element1, 'B') assert_equal(swnt.element2, 'N') print(swnt) print(swnt.unit_cell) swnt.element1 = 'N' swnt.element2 = 'B' assert_equal(swnt.element1, 'N') assert_equal(swnt.element2, 'B') print(swnt) print(swnt.unit_cell) assert_equal(swnt.unit_cell.basis.symbols.tolist()[:2], ['N', 'B']) assert_equal(swnt.crystal_cell.basis.symbols.tolist()[:2], ['N', 'B']) assert_equal(swnt.basis, ['N', 'B'])
def test3(): swnt = SWNT(n=20, m=0) print(swnt) assert_equal(swnt.element1, 'C') assert_equal(swnt.element2, 'C') assert_equal(swnt.n, 20) assert_equal(swnt.m, 0) assert_equal(swnt.nz, 1.0) assert_equal(swnt.t1, 1) assert_equal(swnt.t2, -2) assert_equal(swnt.d, 20) assert_equal(swnt.dR, 20) assert_equal(swnt.N, 40) assert_equal(swnt.R, (1, -1)) assert_almost_equal(swnt.chiral_angle, 0.0, places=2) assert_almost_equal(swnt.Ch, 49.2, places=1) assert_almost_equal(swnt.T, 4.26, places=2) assert_almost_equal(swnt.dt, 15.7, places=1) assert_almost_equal(swnt.rt, 7.8, places=1) assert_equal(swnt.Ntubes, 1)
def test2(): swnt = SWNT(n=20, m=10) print(swnt) assert_equal(swnt.element1, 'C') assert_equal(swnt.element2, 'C') assert_equal(swnt.n, 20) assert_equal(swnt.m, 10) assert_equal(swnt.nz, 1.0) assert_equal(swnt.t1, 4) assert_equal(swnt.t2, -5) assert_equal(swnt.d, 10) assert_equal(swnt.dR, 10) assert_equal(swnt.N, 140) assert_equal(swnt.R, (1, -1)) assert_almost_equal(swnt.chiral_angle, 19.11, places=2) assert_almost_equal(swnt.Ch, 65.07, places=2) assert_almost_equal(swnt.T, 11.27, places=2) assert_almost_equal(swnt.dt, 20.71, places=2) assert_almost_equal(swnt.rt, 10.36, places=2) assert_equal(swnt.Ntubes, 1)
def test1(): swnt = SWNT(n=10, m=10) print(swnt) assert_equal(swnt.n, 10) assert_equal(swnt.m, 10) assert_equal(swnt.element1, 'C') assert_equal(swnt.element2, 'C') assert_equal(swnt.nz, 1.0) assert_equal(swnt.t1, 1) assert_equal(swnt.t2, -1) assert_equal(swnt.d, 10) assert_equal(swnt.dR, 30) assert_equal(swnt.N, 20) assert_equal(swnt.R, (1, 0)) assert_almost_equal(swnt.chiral_angle, 30.0) assert_almost_equal(swnt.Ch, 42.6, places=2) assert_almost_equal(swnt.T, 2.46, places=2) assert_almost_equal(swnt.dt, 13.56, places=2) assert_almost_equal(swnt.rt, 6.78, places=2) assert_equal(swnt.Ntubes, 1)