def test_register_total_zero(self):
cs = ChemSys()
with pytest.raises(RuntimeError):
cs.registerTotal("H", 0)
def test_register_total_pos(self):
cs = ChemSys()
cs.registerTotal("H", 1)
def test_register_rxn_superfluous(self):
cs = ChemSys()
cs.registerRxn("((H))+ = (H)+ , 0")
assert True
def test_register_rxn_parens(self):
cs = ChemSys()
cs.registerRxn("((H(OH)2(H)))l = (H)+ , 0")
assert True
def test_register_rxn_bad8(self):
cs = ChemSys()
with pytest.raises(RuntimeError):
cs.registerRxn("((H)+ = (H)+ , 0")
def test_register_rxn_bad7(self):
cs = ChemSys()
with pytest.raises(RuntimeError):
cs.registerRxn("H+ = H+ , 0")
def test_register_rxn_bad3(self):
cs = ChemSys()
with pytest.raises(ValueError):
cs.registerRxn("(H)+ , 0")
def test_calcSimple(self):
cs = ChemSys()
cs.registerRxn("(T)aq = (H)+ , 0")
(_, out, _) = calcSpec(cs)
expect = [[10**(-x / 100) for x in range(0, 1401)]]
assert out == expect
import pytest
import filecmp
import os
from SpecGen.ChemSys import *
from SpecGen.Convert import *
from SpecGen.Calculations import *
from SpecGen.Plot import *
# systems for testing
emptySys = ChemSys()
feSys = ChemSys()
feSys.registerRxn("(Fe)3+ + (H2O)l = (Fe(OH))2+ + (H)+ , -2.19")
feSys.registerRxn("(Fe)3+ + 2(H2O)l = (Fe(OH)2)+ + 2(H)+ , -5.67")
feSys.registerRxn("(Fe)3+ + 4(H2O)l = (Fe(OH)4)- + 4(H)+ , -21.6")
feSys.registerTotal("Fe", 0.000010)
co3Sys = ChemSys()
co3Sys.registerRxn("(CO2)aq + (H2O)l = (H2CO3)aq , -2.77")
co3Sys.registerRxn("(H2CO3)aq = (HCO3)- + (H)+ , -3.6")
co3Sys.registerRxn("(HCO3)- = (CO3)2- + (H)+ , -10.33")
co3Sys.registerTotal("C", 0.000010)
###########################
# Plotting module testing #
###########################
class TestPlot(object):
# test plotting line vs known diagram