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)
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)
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)
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)