def test_experiment_chisq_filesigma(self):
from itcsimlib.itc_experiment import ITCExperiment
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_2.txt'),sigma=None)
Q = np.zeros(shape=(E.npoints/E.npops,E.npops))
self.assertEqual(round(E.get_chisq(Q),1), 282.0)
self.assertEqual(round(E.sigma,2), 0.01)
def test_experiment_chisq_filesigma(self):
from itcsimlib.itc_experiment import ITCExperiment
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_2.txt'), sigma=None)
Q = np.zeros(shape=(int(E.npoints / E.npops), E.npops))
self.assertEqual(round(E.get_chisq(Q), 1), 282.0)
self.assertEqual(round(E.sigma, 2), 0.01)
def test_experiment_plot(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
E.make_plot(hardcopy=True,
hardcopydir=self.test_dir,
hardcopytype="png")
self.assertTrue(
os.path.isfile(os.path.join(self.test_dir, "massspec_1.png")))
def test_converted_model(self):
from itcsimlib.mass_spec import MSExperiment
self.sim.remove_all_experiments()
self.sim.add_experiment( MSExperiment(get_test_data('massspec_1.txt')) )
self.assertEqual(round(self.sim.run(),1), 43.9)
self.sim.set_model_params(dGX=-27000,dGY=-25000,dGZ=-30000)
self.assertEqual(round(self.sim.run(),1), 135.5)
def test_converted_model(self):
from itcsimlib.mass_spec import MSExperiment
self.sim.remove_all_experiments()
self.sim.add_experiment(MSExperiment(get_test_data('massspec_1.txt')))
self.assertEqual(round(self.sim.run(), 1), 43.9)
self.sim.set_model_params(dGX=-27000, dGY=-25000, dGZ=-30000)
self.assertEqual(round(self.sim.run(), 1), 135.5)
def test_experiment_chisq_fixedsigma(self):
from itcsimlib.itc_experiment import ITCExperiment
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'),sigma=0.05)
Q = np.zeros(shape=(E.npoints/E.npops,E.npops))
self.assertEqual(round(E.get_chisq(Q),1), 292.8)
def test_experiment_export(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
E.export_to_file(path=self.getFilePath(new=True))
self.assertTrue( os.path.isfile(self.getFilePath()) )
def test_experiment_plot(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
E.make_plot(hardcopy=True, hardcopydir=self.test_dir, hardcopytype="png")
self.assertTrue( os.path.isfile(os.path.join(self.test_dir,"massspec_1.png")) )
def test_experiment_file(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
self.assertIsNotNone( E )
def test_rw_experiment_file(self):
E1 = read_itcsimlib_exp(get_test_data("utilities_1.txt"))
write_itcsimlib_pickle( self.getFilePath(True), E1 )
E2 = read_itcsimlib_pickle( self.getFilePath() )
self.assertEqual( E1.npoints, E2.npoints )
def test_savitsky_golay_filter(self):
data = pickle.load(open(get_test_data("utilities_1.test")))
spl = savitzky_golay( data[1][1], window_size=7, order=1 )
self.assertEqual( round(sum(spl),2), -28.66 )
def test_experiment_chisq_fixedsigma(self):
from itcsimlib.itc_experiment import ITCExperiment
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'), sigma=0.05)
Q = np.zeros(shape=(int(E.npoints / E.npops), E.npops))
self.assertEqual(round(E.get_chisq(Q), 1), 292.8)
def test_experiment_export(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
E.export_to_file(path=self.getFilePath(new=True))
self.assertTrue(os.path.isfile(self.getFilePath()))
def test_rw_experiment_file(self):
E1 = read_itcsimlib_exp(get_test_data("utilities_1.txt"))
write_itcsimlib_pickle( self.getFilePath(True), E1 )
E2 = read_itcsimlib_pickle( self.getFilePath() )
self.assertEqual( E1.npoints, E2.npoints )
def test_read_nitpic(self):
E = read_nitpic_exp(get_test_data("utilities_2.nitpkl"))
self.assertEqual( round(sum(E.dQ_exp),1), -831.3 )
def test_read_nitpic(self):
E = read_nitpic_exp(get_test_data("utilities_2.nitpkl"))
self.assertEqual( round(sum(E.dQ_exp),1), -831.3 )
def test_experiment_file(self):
from itcsimlib.mass_spec import MSExperiment
E = MSExperiment(get_test_data('massspec_1.txt'))
self.assertIsNotNone(E)