示例#1
0
"""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()
示例#2
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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)

示例#3
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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
示例#4
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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)