class UI(object):
def __init__(self):
self.facade = Facade()
def parse_file(self, f):
""" Opens the file from patch f and executes commands inside"""
with open(f) as raw_file:
line_number = 1
commands = raw_file.readlines()
try:
for line in commands:
self.run_command(line)
line_number += 1
except Exception: # TODO: Exception handling
raise
def run_command(self, line):
"""Available commands:
ADD <smiles> <quantity>
<smiles> - SMILES notation of compound added
<quantity> - amount (in moles) of compound
REMOVE <smiles> <quantity>
<smiles> - SMILES notation of compound removed
<quantity> - amount (in moles) of compound
PRINT
prints calculation results for current solution
RESET
resets the solution"""
command = line.split()[0]
parameters = line.split()[1:3]
if command == "ADD":
self.facade.add_molecule_smiles(parameters[0],
float(parameters[1]))
elif command == "REMOVE":
self.facade.add_molecule_smiles(parameters[0],
float(-parameters[1]))
elif command == "PRINT":
self.print_result(parameters[0])
elif command == "RESET":
self.facade.reset_solution()
elif command == "TEMPERATURE":
self.facade.set_temperature(float(parameters[0]))
else:
raise Exception(
) # TODO: Exception handling CommandError("Unknown command: %s" % command)
def print_result(self, iden):
print("Activity coefficient for: ", iden, " ",
self.facade.get_coeff(iden))
class UI(object):
def __init__(self):
self.facade = Facade()
def parse_file(self, f):
""" Opens the file from patch f and executes commands inside"""
with open(f) as raw_file:
line_number = 1
commands = raw_file.readlines()
try:
for line in commands:
self.run_command(line)
line_number += 1
except Exception: # TODO: Exception handling
raise
def run_command(self, line):
"""Available commands:
ADD <smiles> <quantity>
<smiles> - SMILES notation of compound added
<quantity> - amount (in moles) of compound
REMOVE <smiles> <quantity>
<smiles> - SMILES notation of compound removed
<quantity> - amount (in moles) of compound
PRINT
prints calculation results for current solution
RESET
resets the solution"""
command = line.split()[0]
parameters = line.split()[1:3]
if command == "ADD":
self.facade.add_molecule_smiles(parameters[0], float(parameters[1]))
elif command == "REMOVE":
self.facade.add_molecule_smiles(parameters[0], float(-parameters[1]))
elif command == "PRINT":
self.print_result(parameters[0])
elif command == "RESET":
self.facade.reset_solution()
elif command == "TEMPERATURE":
self.facade.set_temperature(float(parameters[0]))
else:
raise Exception() # TODO: Exception handling CommandError("Unknown command: %s" % command)
def print_result(self, iden):
print("Activity coefficient for: ", iden, " ", self.facade.get_coeff(iden))
def __init__(self):
self.facade = Facade()
def __init__(self):
self.facade = Facade()
