def test_full(self):
path = os.path.dirname(os.path.dirname(__file__))
self.assertEqual(
0,
subprocess.check_call([
os.path.join(path, "pycgtool.py"),
"-g",
"test/data/sugar.gro",
"-x",
"test/data/sugar.xtc",
"-m",
"test/data/sugar_only.map",
"-b",
"test/data/sugar.bnd",
],
stdout=subprocess.PIPE,
stderr=subprocess.PIPE))
self.assertTrue(
cmp_whitespace_float("out.itp",
"test/data/sugar_out.itp",
float_rel_error=0.001))
self.assertTrue(
cmp_whitespace_float("out.gro",
"test/data/sugar_out.gro",
float_rel_error=0.001))
def test_full(self):
path = os.path.dirname(os.path.dirname(__file__))
self.assertEqual(0, subprocess.check_call([os.path.join(path, "pycgtool.py"),
"-g", "test/data/sugar.gro",
"-x", "test/data/sugar.xtc",
"-m", "test/data/sugar_only.map",
"-b", "test/data/sugar.bnd",
], stdout=subprocess.PIPE, stderr=subprocess.PIPE))
self.assertTrue(cmp_whitespace_float("out.itp", "test/data/sugar_out.itp", float_rel_error=0.001))
self.assertTrue(cmp_whitespace_float("out.gro", "test/data/sugar_out.gro", float_rel_error=0.001))
def test_full_itp_sugar(self):
measure = BondSet("test/data/sugar.bnd", DummyOptions)
frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc")
mapping = Mapping("test/data/sugar.map", DummyOptions)
cgframe = mapping.apply(frame)
while frame.next_frame():
cgframe = mapping.apply(frame, cgframe=cgframe)
measure.apply(cgframe)
measure.boltzmann_invert()
logging.disable(logging.WARNING)
measure.write_itp("sugar_out.itp", mapping)
logging.disable(logging.NOTSET)
self.assertTrue(cmp_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", float_rel_error=0.001))
def test_full_itp_sugar(self):
measure = BondSet("test/data/sugar.bnd", DummyOptions)
frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc")
mapping = Mapping("test/data/sugar.map", DummyOptions)
cgframe = mapping.apply(frame)
while frame.next_frame():
cgframe = mapping.apply(frame, cgframe=cgframe)
measure.apply(cgframe)
measure.boltzmann_invert()
logging.disable(logging.WARNING)
measure.write_itp("sugar_out.itp", mapping)
logging.disable(logging.NOTSET)
self.assertTrue(
cmp_whitespace_float("sugar_out.itp",
"test/data/sugar_out.itp",
float_rel_error=0.001))
