Python is_similar_magの例

コード例 #1

def test_rmsd():
    n = 4
    crds1 = [v3.random_vector() for i in range(n)]
    random_m = v3.random_rotation()
    crds2 = [v3.transform(random_m, c) for c in crds1]
    rms, m = rmsd.calc_rmsd_rot(crds1, crds2)
    assert v3.is_similar_mag(0, rms)
    # test the two algorithms separately
    rms, m = rmsd.pyqcprot_rmsd_rot(crds1, crds2)
    assert v3.is_similar_mag(0, rms)
    if rmsd.is_numpy:
        rms, m = rmsd.numpy_svd_rmsd_rot(crds1, crds2)
        assert v3.is_similar_mag(0, rms)

コード例 #2

ファイル: test_rmsd.py プロジェクト: autodataming/pdbremix

def test_rmsd():
  n = 4
  crds1 = [v3.random_vector() for i in range(n)]
  random_m = v3.random_rotation()
  crds2 = [v3.transform(random_m, c) for c in crds1]
  rms, m = rmsd.calc_rmsd_rot(crds1, crds2)
  assert v3.is_similar_mag(0, rms)
  # test the two algorithms separately
  rms, m = rmsd.pyqcprot_rmsd_rot(crds1, crds2)
  assert v3.is_similar_mag(0, rms)
  if rmsd.is_numpy:
    rms, m = rmsd.numpy_svd_rmsd_rot(crds1, crds2)
    assert v3.is_similar_mag(0, rms)

コード例 #3

def test_rmsd_pdbatoms():
    p = pdbatoms.Soup('pdb/1ubq.pdb')
    p.transform(v3.random_matrix())
    p.write_pdb('pdb/1ubq-r.pdb')
    rms = rmsd.rmsd_of_pdbs('pdb/1ubq.pdb',
                            'pdb/1ubq-r.pdb',
                            transform_pdb1='pdb/1ubq-q.pdb')
    assert v3.is_similar_mag(0, rms, 1E-2)
    q = pdbatoms.Soup('pdb/1ubq-q.pdb')
    r = pdbatoms.Soup('pdb/1ubq-r.pdb')
    for atom_q, atom_r in zip(q.atoms(), r.atoms()):
        assert v3.is_similar_vector(atom_q.pos, atom_r.pos, 1E-2)

コード例 #4

ファイル: test_rmsd.py プロジェクト: autodataming/pdbremix

def test_rmsd_pdbatoms():
  p = pdbatoms.Soup('pdb/1ubq.pdb')
  p.transform(v3.random_matrix())
  p.write_pdb('pdb/1ubq-r.pdb')
  rms = rmsd.rmsd_of_pdbs(
    'pdb/1ubq.pdb', 
    'pdb/1ubq-r.pdb', 
    transform_pdb1='pdb/1ubq-q.pdb')
  assert v3.is_similar_mag(0, rms, 1E-2)
  q = pdbatoms.Soup('pdb/1ubq-q.pdb')
  r = pdbatoms.Soup('pdb/1ubq-r.pdb')
  for atom_q, atom_r in zip(q.atoms(), r.atoms()):
    assert v3.is_similar_vector(atom_q.pos, atom_r.pos, 1E-2)