def test_local():
# Fetch some stuff from cirdb
db = CirDB()
bz = db.get("molecule", "norbornene")
pre_string = bz.tojson()
db = LocalDB("/tmp/testdb/")
db.store("molecule", 'norbornene', bz, nowarn=True)
post_string = db.get('molecule', 'norbornene').tojson()
assert pre_string == post_string
# Do the same thing for a system of 3 norbornenes
s = System([bz.copy() for i in range(3)])
pre_string = s.tojson()
db.store("system", 'norbornene-3', s, nowarn=True)
post_string = db.get('system', 'norbornene-3').tojson()
assert pre_string == post_string
def test_local():
# Fetch some stuff from cirdb
db = CirDB()
bz = db.get("molecule", "norbornene")
pre_string = bz.tojson()
db = LocalDB("/tmp/testdb/")
db.store("molecule", 'norbornene', bz, nowarn=True)
post_string = db.get('molecule', 'norbornene').tojson()
assert pre_string == post_string
# Do the same thing for a system of 3 norbornenes
s = System([bz.copy() for i in range(3)])
pre_string = s.tojson()
db.store("system", 'norbornene-3', s, nowarn=True)
post_string = db.get('system', 'norbornene-3').tojson()
assert pre_string == post_string
def test_wireframe_renderer():
from collections import defaultdict
from chemlab.db.cirdb import CirDB
v = QtViewer()
#v.widget.background_color = black
mol = Molecule([
Atom("O", [-0.499, 0.249, 0.0]),
Atom("H", [-0.402, 0.249, 0.0]),
Atom("H", [-0.532, 0.198, 0.10])
])
mol.bonds = np.array([[0, 1], [0, 2]])
mol = CirDB().get("molecule", "moronic acid")
ar = v.add_renderer(WireframeRenderer, mol.r_array, mol.type_array,
mol.bonds)
# Try without bonds
#ar2 = v.add_renderer(WireframeRenderer, mol.r_array + 0.5, mol.type_array, np.array([]))
v.run()
def test_cir():
db = CirDB()
bz = db.get("molecule", "norbornene")
def test_cir():
db = CirDB()
bz = db.get("molecule", "norbornene")
display_molecule(bz)