def test_del_state(self):
"Atom: delete state"
Fe57 = Atom( 'Fe', mass=57 )
Fe57.velocity = (0,0,1)
del Fe57.velocity
self._assertRaises( AttributeError, 'Fe57.velocity', locals())
return
def test_del_state(self):
"Atom: delete state"
Fe57 = Atom('Fe', mass=57)
Fe57.velocity = (0, 0, 1)
del Fe57.velocity
self._assertRaises(AttributeError, 'Fe57.velocity', locals())
return
def test_setable_state(self):
"Atom: setable state"
Fe57 = Atom('Fe', mass=57)
v = (0, 0, 1)
print '- Set velocity to %s ... ' % (v, ),
Fe57.velocity = v
print ' velocity = %s ' % (Fe57.velocity, )
print "- velocity's documentation: %s " % Atom.velocity.doc
return
def test_setable_state(self):
"Atom: setable state"
Fe57 = Atom( 'Fe', mass=57 )
v = (0,0,1)
print '- Set velocity to %s ... ' % (v,),
Fe57.velocity = v
print ' velocity = %s ' % (Fe57.velocity,)
print "- velocity's documentation: %s " % Atom.velocity.doc
return
def test_writeStr_xyz(self):
"""check string representation of normal xyz file"""
stru = self.stru
stru.description = "test of writeStr"
stru.lattice = Lattice(1.0, 2.0, 3.0, 90.0, 90.0, 90.0)
stru[:] = [Atom('H', [1., 1., 1.]), Atom('Cl', [3., 2., 1.])]
s1 = stru.writeStr(self.format)
s1 = re.sub('[ \t]+', ' ', s1)
s0 = "2\n%s\nH 1 2 3\nCl 3 4 3\n" % stru.description
self.assertEqual(s1, s0)
def test_writeStr_xyz_Supercell(self):
at1 = Atom('Al', [0.0, 0.0, 0.0])
at2 = Atom('Al', [0.0, 0.5, 0.5])
at3 = Atom('Al', [0.5, 0.0, 0.5])
at4 = Atom('Al', [0.5, 0.5, 0.0])
self.stru4 = Structure([at1, at2, at3, at4],
lattice=Lattice(4.05, 4.05, 4.05, 90, 90, 90),
sgid=225)
from danse.ins.matter.expansion import supercell
al_333 = supercell(self.stru4, (3, 3, 3))
s1 = al_333.writeStr(self.format)
def test_write_xyz(self):
"""check writing of normal xyz file"""
stru = self.stru
stru.description = "test of writeStr"
stru.lattice = Lattice(1.0, 2.0, 3.0, 90.0, 90.0, 90.0)
stru[:] = [Atom('H', [1., 1., 1.]), Atom('Cl', [3., 2., 1.])]
stru.write(self.tmpname, self.format)
f_s = open(self.tmpname).read()
f_s = re.sub('[ \t]+', ' ', f_s)
s_s = "2\n%s\nH 1 2 3\nCl 3 4 3\n" % stru.description
self.assertEqual(f_s, s_s)
def test_xyz(self):
"Atom: xyz cartesian attribute"
from danse.ins.matter import Lattice
C = Atom('C', [0.1, 0.2, 0.3], lattice=Lattice(2, 2, 2, 90, 90, 90))
print "fractional pos=%s" % C.xyz
print "cartesian pos=%s" % C.xyz_cartn
return
def test_writeStr_rawxyz(self):
"""check writing of normal xyz file"""
stru = self.stru
stru.description = "test of writeStr"
stru.lattice = Lattice(1.0, 2.0, 3.0, 90.0, 90.0, 90.0)
# plain version
stru[:] = [Atom('H', [1., 1., 1.])]
s1 = stru.writeStr(self.format)
s1 = re.sub('[ \t]+', ' ', s1)
s0 = "H 1 2 3\n"
def test_dsaworm(self):
'Atom: dsaw orm'
Fe57 = Atom('Fe', mass=57)
orm = self.orm
Fe57record = orm(Fe57)
orm.save(Fe57)
Fe57_loaded = orm.load(Atom, Fe57record.id)
props = ['symbol', 'label', 'occupancy']
for prop in props:
self.assertEqual(getattr(Fe57_loaded, prop), getattr(Fe57, prop))
continue
return
def test_natural_element(self):
"Atom: natural element ctor"
Fe = Atom('Fe')
print Fe
return
def test_str(self):
"Atom: __str__"
Fe57 = Atom('Fe', mass=57)
Fe57.velocity = (0, 0, 1)
print Fe57
return
def test_del_ctorarg(self):
"Atom: delete ctor arg"
Fe57 = Atom('Fe', mass=57)
self._assertRaises(AttributeError, "del Fe57.Z", locals())
return
def test_undefined_state(self):
"Atom: undefined state"
Fe57 = Atom('Fe', mass=57)
self._assertRaises(AttributeError, "Fe57.velocity", locals())
return
def test_isotope_ctor(self):
"Atom: isotope ctor"
Fe57 = Atom('Fe', mass=57)
print "- Z=%s" % Fe57.Z
print "- mass=%s" % Fe57.mass
return
def test_str(self):
"Atom: __str__"
Fe57 = Atom( 'Fe', mass=57 )
Fe57.velocity = (0,0,1)
print Fe57
return