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))