Пример #1
0
 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
Пример #2
0
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"
Пример #3
0
 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")
Пример #4
0
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
Пример #5
0
 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
Пример #6
0
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
Пример #7
0
 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
Пример #8
0
 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"))
Пример #9
0
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")