def testGetCollidingMolecules(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
H = Molecule("H+(g)", space, batch)
OH.creation_time = 0
H.creation_time = 0
collisions = createCollisionsMock(OH, H)
collidingMolecules = level1.get_colliding_molecules(collisions)
self.assertEqual([OH, H], collidingMolecules)
def testSulfuricAcidNoReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
H2SO4 = Molecule("H2SO4(aq)", space, batch)
NaCl = Molecule("NaCl(s)", space, batch)
H2SO4.creation_time = 0
NaCl.creation_time = 0
collisions = createCollisionsMock(H2SO4, NaCl)
reaction = level1.react(collisions,[])
self.assertEqual(reaction, None)
def testSulfuricAcidReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
H2SO4 = Molecule("H2SO4(aq)", space, batch)
NaCl = Molecule("NaCl(s)", space, batch)
NaCl_ = Molecule("NaCl(s)", space, batch)
H2SO4.creation_time = 0
NaCl.creation_time = 0
NaCl_.creation_time = 0
collisions = createCollisionsMock(H2SO4, NaCl, NaCl_)
reaction = level1.react(collisions, [])
self.assertEqual(reaction.reactants,
['H2SO4(aq)', 'NaCl(s)', 'NaCl(s)'])
self.assertEqual(reaction.products, ['HCl(g)', 'HCl(g)', 'Na2SO4(s)'])
def convert_cml2png(formula, output):
space = SpaceMock()
batch = pyglet.graphics.Batch()
img = Molecule(formula, space, batch, pos=(32,32), render_only=True)
w, h, _ = img.cml.max_pos()
width = int(w*64) + 64
height = int(h*64) + 64
config = gl.Config(double_buffer=True)
window = pyglet.window.Window(width=width,height=height,visible=True,config=config)
window.minimize()
gl.glClearColor(250/256.0, 250/256.0, 250/256.0, 0)
gl.glLineWidth(4)
gl.glHint(gl.GL_LINE_SMOOTH_HINT, gl.GL_NICEST)
img.update()
@window.event
def on_draw():
window.clear()
batch.draw()
pyglet.image.get_buffer_manager().get_color_buffer().save(output)
window.close()
pyglet.app.exit()
pyglet.app.run()
def testCollisionReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
Al = Molecule("Al(s)", space, batch)
H = Molecule("H+(g)", space, batch)
H_ = Molecule("H+(g)", space, batch)
OH.creation_time = 0
Al.creation_time = 0
H.creation_time = 0
H_.creation_time = 0
collisions = createCollisionsMock(OH, Al, H, H_)
reaction = level1.react(collisions,[])
self.assertEqual(reaction.reactants, ['H+(g)', 'H+(g)'])
self.assertEqual(reaction.products, ['H2(g)'])
def testGetReactingMolecules(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
Al = Molecule("Al(s)", space, batch)
H = Molecule("H+(g)", space, batch)
H_ = Molecule("H+(g)", space, batch)
OH.creation_time = 0
Al.creation_time = 0
H.creation_time = 0
H_.creation_time = 0
collisions = createCollisionsMock(OH, Al, H, H_)
reaction = setupSimpleReactor().react([H.state_formula,OH.state_formula])
reactingMolecules = level1.get_molecules_in_reaction(collisions, reaction)
self.assertEqual([OH, H], reactingMolecules,)
def testGetCollidingMolecules(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
H = Molecule("H+(g)", space, batch)
OH.creation_time = 0
H.creation_time = 0
collisions = createCollisionsMock(OH, H)
collidingMolecules = level1.get_colliding_molecules(collisions)
self.assertEqual([OH, H], collidingMolecules)
def testSulfuricAcidNoReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
H2SO4 = Molecule("H2SO4(aq)", space, batch)
NaCl = Molecule("NaCl(s)", space, batch)
H2SO4.creation_time = 0
NaCl.creation_time = 0
collisions = createCollisionsMock(H2SO4, NaCl)
reaction = level1.react(collisions, [])
self.assertEqual(reaction, None)
def testSulfuricAcidReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
H2SO4 = Molecule("H2SO4(aq)", space, batch)
NaCl = Molecule("NaCl(s)", space, batch)
NaCl_ = Molecule("NaCl(s)", space, batch)
H2SO4.creation_time = 0
NaCl.creation_time = 0
NaCl_.creation_time = 0
collisions = createCollisionsMock(H2SO4, NaCl, NaCl_)
reaction = level1.react(collisions,[])
self.assertEqual(reaction.reactants, ['H2SO4(aq)', 'NaCl(s)', 'NaCl(s)'])
self.assertEqual(reaction.products, ['HCl(g)', 'HCl(g)', 'Na2SO4(s)'])
def create_elements(space, elements, batch, pos=None):
""" Create a set of elements
body: shape to attach molecule to
element: list of elements to create
pos : position of the new element
"""
list_of_elements = list()
if pos != None:
x, y = pos
if isinstance(elements, str):
#elements is a string, wrap it in a list not to confuse for
elements = [elements]
for element in elements:
if pos != None and len(elements) > 1:
pos = (x + random.randint(-50, 50), y + random.randint(-50, 50))
list_of_elements.append(Molecule(element, space, batch, pos))
return list_of_elements
def testGetReactingMolecules(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
Al = Molecule("Al(s)", space, batch)
H = Molecule("H+(g)", space, batch)
H_ = Molecule("H+(g)", space, batch)
OH.creation_time = 0
Al.creation_time = 0
H.creation_time = 0
H_.creation_time = 0
collisions = createCollisionsMock(OH, Al, H, H_)
reaction = setupSimpleReactor().react(
[H.state_formula, OH.state_formula])
reactingMolecules = level1.get_molecules_in_reaction(
collisions, reaction)
self.assertEqual(
[OH, H],
reactingMolecules,
)
def testCollisionReaction(self):
level1 = getLevel1()
space, batch = createSpaceAndBatchMock()
OH = Molecule("OH-(aq)", space, batch)
Al = Molecule("Al(s)", space, batch)
H = Molecule("H+(g)", space, batch)
H_ = Molecule("H+(g)", space, batch)
OH.creation_time = 0
Al.creation_time = 0
H.creation_time = 0
H_.creation_time = 0
collisions = createCollisionsMock(OH, Al, H, H_)
reaction = level1.react(collisions, [])
self.assertEqual(reaction.reactants, ['H+(g)', 'H+(g)'])
self.assertEqual(reaction.products, ['H2(g)'])
