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# Basic tests
#
# Written by Konrad Hinsen
#
import unittest
import MMTK
from MMTK.Proteins import Protein
from Scientific import N
class GroupOfAtomTest(unittest.TestCase):
"""
Test the methods of Collections.GroupOfAtoms
"""
def setUp(self):
self.molecule = MMTK.Molecule('water')
self.results = {}
self.results['numberOfAtoms'] = 3
def test_numberOfAtoms(self):
self.assertEqual(self.molecule.numberOfAtoms(),
self.results['numberOfAtoms'])
class SuperpositionTest(unittest.TestCase):
"""
Test the findTransformation method
"""
def test_rotation_translation(self):
for m in [MMTK.Molecule('water'), Protein('bala1')]:
universe = MMTK.InfiniteUniverse()
universe.addObject(m)
ref_conf = universe.copyConfiguration()
universe.translateBy(MMTK.Vector(0.1, -1.3, 1.2))
universe.rotateAroundOrigin(MMTK.Vector(0., 1., 1.), 0.7)
tr, rms = universe.findTransformation(ref_conf)
self.assert_(abs(rms) < 1.e-5)
universe.applyTransformation(tr)
self.assert_(universe.rmsDifference(ref_conf) < 1.e-5)
axis, angle = tr.rotation().axisAndAngle()
self.assert_(abs(angle - 0.7) < 1.e-5)
self.assert_(abs(abs(N.cos(axis.angle(MMTK.Vector(0., 1., 1.))))-1)
< 1.e-5)
def suite():
loader = unittest.TestLoader()
s = unittest.TestSuite()
s.addTest(loader.loadTestsFromTestCase(GroupOfAtomTest))
s.addTest(loader.loadTestsFromTestCase(SuperpositionTest))
return s
if __name__ == '__main__':
unittest.main()
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