"""gro.py test suite.""" import unittest import itertools as it import numpy as np import gro import static_files test_file = static_files.static_file_func(__file__, 'test_data', {'water' : 'water.gro', 'expected_water_crds' : 'expected_water_crds.dat', 'expected_water_comment': 'expected_water_comment.dat', 'sh3' : 'sh3.gro', 'expected_sh3_crds' : 'expected_sh3_crds.dat', 'expected_sh3_comment': 'expected_sh3_comment.dat'}) class ReadCase(object): """Test reading a known mdrd file.""" decimals=3 def test_read_comment(self): with open(self.expected_comment_file) as f: expected_comment = f.next()
import unittest import random import itertools as it import tempfile_util as tfu import numpy as np import rst import static_files test_file = static_files.static_file_func(__file__, 'test_data', {'cpr' : 'cpr.rst', 'expected_cpr_crds' : 'expected_cpr_crds.dat', 'expected_cpr_comment': 'expected_cpr_comment.dat'}) class ReadCPRTestCase(unittest.TestCase): """Test reading a known mdrd file.""" def test_read_comment(self): with open(test_file('expected_cpr_comment')) as f: expected_comment = f.next()[:-1] with rst.open(test_file('cpr')) as f: self.assertEqual(f.comment, expected_comment)
import unittest import os import aminoacids as aa import static_files import pdb as p test_file = static_files.static_file_func(__file__, 'test_data', {'1xfq': '1XFQ.pdb', '1xfq_atoms' : '1XFQ_atoms.dat', '1xfq_coords' : '1XFQ_coords.dat', '1xfq_residues' : '1XFQ_residues.dat', '1xfq_idcs' : '1XFQ_idcs.dat', 'two_chain': 'two_chain.pdb', 'two_chain_atoms': 'two_chain_atoms.dat', 'two_chain_residues': 'two_chain_residues.dat', 'two_chain_idcs': 'two_chain_idcs.dat', 'two_chain_coords': 'two_chain_coords.dat'}) class MonomerAtomsTestCase(unittest.TestCase): pdb_file = test_file('1xfq') def test_monomer_atoms(self): top = p.read_topology(self.pdb_file, name='top') # Make sure we have something non-trivial to test
import unittest import random import itertools as it import tempfile_util as tfu import numpy as np import mdcrd import static_files test_file = static_files.static_file_func(__file__, 'test_data', {'ala' : 'ala.crd', 'expected_ala_crds' : 'expected_ala_crds.dat', 'expected_ala_comment': 'expected_ala_comment.dat'}) class ReadAlaTestCase(unittest.TestCase): """Test reading a known mdrd file.""" def test_read_comment(self): with open(test_file('expected_ala_comment')) as f: expected_comment = f.next() with mdcrd.open(test_file('ala'), num_atoms=22) as f: self.assertEqual(f.comment, expected_comment)