def react(self, molecule):
ions = molecule.to_aqueous()
if ions != None and len(ions) > 0:
print(molecule.formula, "-(Water)>", ions)
cml = Cml.Reaction([molecule.formula],ions)
reaction = Reaction.Reaction(cml,[molecule.state_formula])
return reaction
elif Config.current.DEBUG:
print("Water beaker didnt react with:", molecule.formula)
def find_all_reactions(self, reactants):
reactants = Reaction.list_without_state(reactants)
for reactant in reactants[:-1]:
try:
rs = self.reaction_map[reactant]
except KeyError:
continue
for r in rs:
if sublist_in_list(r.reactants, reactants):
yield r
def react(self, reactants, K = 298, trace = False):
""" check if all elements needed for the reaction exists in
in the reacting elements and that the reaction is spontaneous
in the given temperature.
Return the reaction if it will occur otherwise None
"""
reactionCmls = self.find_reactions(reactants)
if len(reactionCmls) == 0 and trace:
print("No reaction found for this reactants")
elif len(reactionCmls) == 0:
return None
reactions = list()
for reactionCml in reactionCmls:
r = Reaction.Reaction(reactionCml, reactants)
reactions.append((r.energyChange(K), r))
free_energy, reaction = min(reactions)
if len(reactions) > 1 and trace:
print("Multiple possible reactions:")
for t in reactions:
r = t[1]
energy = t[0]
print("Reactants:", r.reactants,
"Products:", r.products,
"Energy:", energy)
if Reaction.isSpontaneous(free_energy):
return reaction
elif trace:
print("free_energy wasnt enough for reaction!")
reaction.trace = True
reaction.isSpontaneous(K)
return None
else:
return None
def __init__(self, formula_with_state, space, batch, pos=None, render_only=False):
self.space = space
self.batch = batch
self.creation_time = time.time()
formula, state = Reaction.split_state(formula_with_state)
self.formula = formula
self.cml = CachedCml.getMolecule(formula)
self.cml.normalize_pos()
self.current_state = self.cml.get_state(state)
if self.current_state is None and render_only:
self.current_state = Cml.State("Gas")
elif self.current_state is None:
raise Exception("Did not find state for:" + formula_with_state
+ " existing states are:" + str(self.cml.states.keys()))
if pos is None:
pos = (random.randint(10, 600), random.randint(200, 500))
self.pos = pos
self.create_atoms()
def __init__(self,
formula_with_state,
space,
batch,
pos=None,
render_only=False):
self.space = space
self.batch = batch
self.creation_time = time.time()
formula, state = Reaction.split_state(formula_with_state)
self.formula = formula
self.cml = CachedCml.getMolecule(formula)
self.cml.normalize_pos()
self.current_state = self.cml.get_state(state)
if self.current_state is None and render_only:
self.current_state = Cml.State("Gas")
elif self.current_state is None:
raise Exception("Did not find state for:" + formula_with_state +
" existing states are:" +
str(self.cml.states.keys()))
if pos is None:
pos = (random.randint(10, 600), random.randint(200, 500))
self.pos = pos
self.create_atoms()
