Python Cluster.get_label示例

示例#1

文件： test_cluster.py 项目： SrinivasuKancharlapalli/PyBCGA

class ClusterTest(unittest.TestCase):
    def setUp(self):
        self.natoms = 3
        minimiser = PeleMinimiser(lj.LJ())
        coords = np.array(((0., 0., 0.1), (1., 1., 0.3), (0., 2., 0.2)))
        self.cluster = Cluster(self.natoms, coords, minimiser)

    def test_z_sort(self):
        self.cluster.sort_z()
        for i in range(1, self.natoms):
            self.assertGreater(
                self.cluster.get_coords(i)[2],
                self.cluster.get_coords(i - 1)[2])

    def test_get_energy(self):
        self.assertAlmostEquals(self.cluster.get_energy(), -3.)

    def test_centre(self):
        self.assertEquals(self.cluster.centre()[1], -1.)

    def test_get_atom(self):
        self.assertEquals(self.cluster.get_coords(0)[0], 0.0)
        self.assertEquals(self.cluster.get_coords(0)[1], 0.0)
        self.assertEquals(self.cluster.get_coords(0)[2], 0.1)

    def test_get_label(self):
        self.assertEquals(self.cluster.get_label(2), "X")

示例#2

文件： test_cluster.py 项目： marktoakley/PyBCGA

class ClusterTest(unittest.TestCase):
    def setUp(self):
        self.natoms=3
        minimiser=PeleMinimiser(lj.LJ())
        coords=np.array(((0.,0.,0.1),
                         (1.,1.,0.3),
                         (0.,2.,0.2)))
        self.cluster = Cluster(self.natoms,coords,minimiser)
        
    def test_z_sort(self):
        self.cluster.sort_z()
        for i in range(1,self.natoms):
            self.assertGreater(self.cluster.get_coords(i)[2],
                               self.cluster.get_coords(i-1)[2])
   
    def test_get_energy(self):
        self.assertAlmostEquals(self.cluster.get_energy(),-3.)
        
    def test_centre(self):
        self.assertEquals(self.cluster.centre()[1],-1.)
    
    def test_get_atom(self):
        self.assertEquals(self.cluster.get_coords(0)[0],0.0)
        self.assertEquals(self.cluster.get_coords(0)[1],0.0)
        self.assertEquals(self.cluster.get_coords(0)[2],0.1)
        
    def test_get_label(self):
        self.assertEquals(self.cluster.get_label(2),"X")

示例#3

文件： test_cluster.py 项目： marktoakley/PyBCGA

class BinaryClusterTest(unittest.TestCase):
    def setUp(self):
        self.natoms=3
        minimiser=PeleMinimiser(BLJCut(3,1))
        coords=np.array(((0.,0.,0.1),
                         (1.,1.,0.3),
                         (0.,2.,0.2)))
        types=[0,1,0]
        labels=["X","Y"]
        self.cluster = Cluster(self.natoms,coords,minimiser,
                               atom_types=types,labels=labels)
    
    def test_labels(self):
        self.assertEquals(self.cluster.get_label(0),"X")
        self.assertEquals(self.cluster.get_label(1),"Y")
        self.assertEquals(self.cluster.get_label(2),"X")

    def test_sort_labels(self):
        self.cluster.sort_z()
        self.assertEquals(self.cluster.get_label(0),"X")
        self.assertEquals(self.cluster.get_label(1),"X")
        self.assertEquals(self.cluster.get_label(2),"Y")    

示例#4

文件： test_cluster.py 项目： SrinivasuKancharlapalli/PyBCGA

class BinaryClusterTest(unittest.TestCase):
    def setUp(self):
        self.natoms = 3
        minimiser = PeleMinimiser(BLJCut(3, 1))
        coords = np.array(((0., 0., 0.1), (1., 1., 0.3), (0., 2., 0.2)))
        types = [0, 1, 0]
        labels = ["X", "Y"]
        self.cluster = Cluster(self.natoms,
                               coords,
                               minimiser,
                               atom_types=types,
                               labels=labels)

    def test_labels(self):
        self.assertEquals(self.cluster.get_label(0), "X")
        self.assertEquals(self.cluster.get_label(1), "Y")
        self.assertEquals(self.cluster.get_label(2), "X")

    def test_sort_labels(self):
        self.cluster.sort_z()
        self.assertEquals(self.cluster.get_label(0), "X")
        self.assertEquals(self.cluster.get_label(1), "X")
        self.assertEquals(self.cluster.get_label(2), "Y")