def crystal_model_from_mosflm_mat(mosflm_mat_lines, unit_cell, space_group):
from scitbx import matrix
from cctbx import uctbx
if not isinstance(unit_cell, uctbx.unit_cell):
unit_cell = uctbx.unit_cell(unit_cell)
from dxtbx.model.crystal import crystal_model_from_mosflm_matrix
mosflm_matrix = matrix.sqr([float(i) for line in mosflm_mat_lines[:3]
for i in line.split()][:9])
crystal_model = crystal_model_from_mosflm_matrix(
mosflm_matrix,
unit_cell=unit_cell,
space_group=space_group)
return crystal_model
def exercise_crystal_model_from_mosflm_matrix():
mosflm_matrix = map(float, ''' -0.00495480 -0.01491776 0.00238445
0.01505572 -0.00661190 -0.00149401
0.00585043 0.00438127 0.00586415
0.000 0.000 0.000
-0.2932645 -0.8829514 0.3665960
0.8911171 -0.3913446 -0.2296951
0.3462750 0.2593185 0.9015806
57.7822 57.7822 150.0931 90.0000 90.0000 90.0000
0.000 0.000 0.000'''.split())
A = mosflm_matrix[:9]
unit_cell = uctbx.unit_cell(mosflm_matrix[21:27])
cm = crystal_model_from_mosflm_matrix(A, unit_cell=unit_cell)
assert approx_equal(cm.get_unit_cell().parameters(),
unit_cell.parameters(), eps=1.0e-2)
def exercise_crystal_model_from_mosflm_matrix():
mosflm_matrix = map(
float, ''' -0.00495480 -0.01491776 0.00238445
0.01505572 -0.00661190 -0.00149401
0.00585043 0.00438127 0.00586415
0.000 0.000 0.000
-0.2932645 -0.8829514 0.3665960
0.8911171 -0.3913446 -0.2296951
0.3462750 0.2593185 0.9015806
57.7822 57.7822 150.0931 90.0000 90.0000 90.0000
0.000 0.000 0.000'''.split())
A = mosflm_matrix[:9]
unit_cell = uctbx.unit_cell(mosflm_matrix[21:27])
cm = crystal_model_from_mosflm_matrix(A, unit_cell=unit_cell)
assert approx_equal(cm.get_unit_cell().parameters(),
unit_cell.parameters(),
eps=1.0e-2)
