コード例 #1
0
def test_scattering_info():
    miller_array = random_data(35.0, d_min=2.5)
    d_star_sq = miller_array.d_spacings().data()
    d_star_sq = 1.0 / (d_star_sq * d_star_sq)

    asu = {
        "H": 8.0 * 585.0,
        "C": 5.0 * 585.0,
        "N": 1.5 * 585.0,
        "O": 1.2 * 585.0
    }
    scat_info = absolute_scaling.scattering_information(asu_contents=asu,
                                                        fraction_protein=1.0,
                                                        fraction_nucleic=0.0)
    scat_info.scat_data(d_star_sq)

    scat_info2 = absolute_scaling.scattering_information(n_residues=585.0)
    scat_info2.scat_data(d_star_sq)

    sigma_prot = scaling.get_sigma_prot_sq(d_star_sq, 195.0 * 3.0)
    # Testing for consistency
    for ii in range(d_star_sq.size()):
        assert approx_equal(scat_info.sigma_tot_sq[ii],
                            scat_info2.sigma_tot_sq[ii],
                            eps=1e-03)
        assert approx_equal(scat_info.sigma_tot_sq[ii],
                            sigma_prot[ii],
                            eps=0.5)
コード例 #2
0
ファイル: tst_scaling.py プロジェクト: cctbx/cctbx-playground
def test_scattering_info():
  miller_array = random_data(35.0, d_min=2.5 )
  d_star_sq = miller_array.d_spacings().data()
  d_star_sq = 1.0/(d_star_sq*d_star_sq)

  asu = {"H":8.0*585.0,"C":5.0*585.0,"N":1.5*585.0, "O":1.2*585.0}
  scat_info = absolute_scaling.scattering_information(
    asu_contents = asu,
    fraction_protein=1.0,
    fraction_nucleic=0.0)
  scat_info.scat_data(d_star_sq)

  scat_info2 = absolute_scaling.scattering_information(
    n_residues=585.0)
  scat_info2.scat_data(d_star_sq)

  sigma_prot = scaling.get_sigma_prot_sq(d_star_sq,195.0*3.0)
  # Testing for consistency
  for ii in range(d_star_sq.size()):
    assert approx_equal(scat_info.sigma_tot_sq[ii],
                        scat_info2.sigma_tot_sq[ii],
                        eps=1e-03)
    assert approx_equal(scat_info.sigma_tot_sq[ii],
                        sigma_prot[ii],
                        eps=0.5)
コード例 #3
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def test_sigma_prot():
    z_0 = scaling.sigma_prot_sq(0.0, 1.0)
    z_0_theory = + 8.0*1.0*1.0 \
                 + 5.0*6.0*6.0 \
                 + 1.5*7.0*7.0 \
                 + 1.2*8.0*8.0
    assert approx_equal(z_0, z_0_theory, eps=1e-0)

    d_star_sq = flex.double([0.0])
    z_0_array = scaling.get_sigma_prot_sq(d_star_sq, 1.0)
    assert approx_equal(z_0_array[0], z_0)
コード例 #4
0
ファイル: tst_scaling.py プロジェクト: cctbx/cctbx-playground
def test_sigma_prot():
  z_0 = scaling.sigma_prot_sq(0.0,1.0)
  z_0_theory = + 8.0*1.0*1.0 \
               + 5.0*6.0*6.0 \
               + 1.5*7.0*7.0 \
               + 1.2*8.0*8.0
  assert approx_equal(z_0,z_0_theory,eps=1e-0)

  d_star_sq = flex.double([0.0])
  z_0_array = scaling.get_sigma_prot_sq(d_star_sq,1.0)
  assert approx_equal(z_0_array[0],z_0)