def test7(self):
with cd('test/'):
d = plumed.read_as_pandas("COLVAR")
plumed.write_pandas(d, "COLVAR_write1")
self.assertTrue(filecmp.cmp("COLVAR_write1", "COLVAR_write.ref"))
d = plumed.read_as_pandas("COLVAR", index_col='time')
plumed.write_pandas(d, "COLVAR_write2")
self.assertTrue(filecmp.cmp("COLVAR_write2", "COLVAR_write.ref"))
d = plumed.read_as_pandas("COLVAR", index_col=('time', 'psi'))
try:
plumed.write_pandas(d, "COLVAR_write3")
self.assertTrue(False)
except TypeError:
pass
def test5():
with cd('test/'):
d = plumed.read_as_pandas("COLVAR", enable_constants='metadata')
print(d, file=open("dataframe_noconst", "wt"))
assert filecmp.cmp("dataframe_noconst", "dataframe_noconst.ref")
assert d.plumed_constants[0][0] == "a"
assert d.plumed_constants[0][2] == "pi"
def test5(self):
with cd('test/'):
d = plumed.read_as_pandas("COLVAR", enable_constants='metadata')
print(d, file=open("dataframe_noconst", "wt"))
self.assertTrue(
filecmp.cmp("dataframe_noconst", "dataframe_noconst.ref"))
self.assertEqual(d.plumed_constants[0][0], "a")
self.assertEqual(d.plumed_constants[0][2], "pi")
def test4():
with cd('test/'):
i = 0
for d in plumed.read_as_pandas("COLVAR_gzipped.gz",
chunksize=4,
enable_constants='columns'):
print(d, file=open("dataframe." + str(i), "wt"))
assert filecmp.cmp("dataframe." + str(i),
"dataframe." + str(i) + ".ref")
i = i + 1
def test3(self):
with cd('test/'):
i = 0
for d in plumed.read_as_pandas("COLVAR",
chunksize=4,
enable_constants='columns'):
print(d, file=open("dataframe." + str(i), "wt"))
self.assertTrue(
filecmp.cmp("dataframe." + str(i),
"dataframe." + str(i) + ".ref"))
i = i + 1
def test6():
with cd('test/'):
i = 0
for d in plumed.read_as_pandas("COLVAR",
chunksize=4,
enable_constants='metadata'):
print(d, file=open("dataframe_noconst." + str(i), "wt"))
assert filecmp.cmp("dataframe_noconst." + str(i),
"dataframe_noconst." + str(i) + ".ref")
assert d.plumed_constants[0][0] == "a"
assert d.plumed_constants[0][2] == "pi"
i = i + 1
def test6(self):
with cd('test/'):
i = 0
for d in plumed.read_as_pandas("COLVAR",
chunksize=4,
enable_constants='metadata'):
print(d, file=open("dataframe_noconst." + str(i), "wt"))
self.assertTrue(
filecmp.cmp("dataframe_noconst." + str(i),
"dataframe_noconst." + str(i) + ".ref"))
self.assertEqual(d.plumed_constants[0][0], "a")
self.assertEqual(d.plumed_constants[0][2], "pi")
i = i + 1
def test2(self):
with cd('test/'):
d = plumed.read_as_pandas("COLVAR_gzipped.gz",
enable_constants='columns')
print(d, file=open("dataframe", "wt"))
self.assertTrue(filecmp.cmp("dataframe", "dataframe.ref"))
def test1():
with cd('test/'):
d = plumed.read_as_pandas("COLVAR", enable_constants='columns')
print(d, file=open("dataframe", "wt"))
assert filecmp.cmp("dataframe", "dataframe.ref")