def test_read_bad_pcm(self):
str_pcm = """I'm once again trying to break you!
$pcm
theory = cpcm
radii = uff
vdwscale = 1.1
$end"""
pcm_test = QCInput.read_pcm(str_pcm)
pcm_actual = {}
self.assertDictEqual(pcm_actual, pcm_test)
def test_read_bad_pcm(self):
str_pcm = """I'm once again trying to break you!
$pcm
theory = cpcm
radii = uff
vdwscale = 1.1
$end"""
pcm_test = QCInput.read_pcm(str_pcm)
pcm_actual = {}
self.assertDictEqual(pcm_actual, pcm_test)
def test_read_pcm(self):
str_pcm = """I'm once again trying to break you!
$pcm
theory cpcm
radii uff
vdwscale 1.1
$end"""
pcm_test = QCInput.read_pcm(str_pcm)
pcm_actual = {"theory": "cpcm", "radii": "uff", "vdwscale": "1.1"}
self.assertDictEqual(pcm_actual, pcm_test)
def test_read_pcm(self):
str_pcm = """I'm once again trying to break you!
$pcm
theory cpcm
radii uff
vdwscale 1.1
$end"""
pcm_test = QCInput.read_pcm(str_pcm)
pcm_actual = {
"theory": "cpcm",
"radii": "uff",
"vdwscale": "1.1"
}
self.assertDictEqual(pcm_actual, pcm_test)
