def run():
import sys
libtbx.utils.show_times_at_exit()
parser = space_group_option_parser()
parser.option(None, '--skip_extra_tests',
action='store_true',
default=False)
parser.option(None, '--fixed_random_seed',
default=True)
command_line = parser.process(sys.argv[1:])
if not command_line.options.skip_extra_tests:
# the solution-to-target change-of-basis computed as
# reference-to-target x solution-to-reference
# is not a mere translation
exercise(
sgtbx.space_group_info(
'hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)'),
shifted_origin=(0, 0.4, 0.9),
verbose=command_line.options.verbose)
exercise(sgtbx.space_group_info('hall: C 2c 2 (x-y,x+y,z)'),
shifted_origin=(0.4, 0.9, 0.6),
verbose=command_line.options.verbose)
# the centring translation search peaks (1/2, 0, 0) which is
# a structure seminvariant: test whether this is rejected
exercise(sgtbx.space_group_info('hall: -P 2a 2a'),
shifted_origin=(0.1, 0.2, 0.6),
verbose=command_line.options.verbose)
# the traditional loop over a selection of space-groups
# the last one, -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4),
# results in solution_to_target_cb_op being non-trivial.
command_line.loop_over_space_groups(exercise,
shifted_origin=(0.1, 0.2, 0.6))
def run():
import sys
libtbx.utils.show_times_at_exit()
parser = space_group_option_parser()
parser.option(None, '--skip_extra_tests',
action='store_true',
default=False)
parser.option(None, '--fixed_random_seed',
default=True)
command_line = parser.process(sys.argv[1:])
if not command_line.options.skip_extra_tests:
# the solution-to-target change-of-basis computed as
# reference-to-target x solution-to-reference
# is not a mere translation
exercise(
sgtbx.space_group_info(
'hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)'),
shifted_origin=(0, 0.4, 0.9),
verbose=command_line.options.verbose)
exercise(sgtbx.space_group_info('hall: C 2c 2 (x-y,x+y,z)'),
shifted_origin=(0.4, 0.9, 0.6),
verbose=command_line.options.verbose)
# the centring translation search peaks (1/2, 0, 0) which is
# a structure seminvariant: test whether this is rejected
exercise(sgtbx.space_group_info('hall: -P 2a 2a'),
shifted_origin=(0.1, 0.2, 0.6),
verbose=command_line.options.verbose)
# the traditional loop over a selection of space-groups
# the last one, -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4),
# results in solution_to_target_cb_op being non-trivial.
command_line.loop_over_space_groups(exercise,
shifted_origin=(0.1, 0.2, 0.6))
def run(args):
libtbx.utils.show_times_at_exit()
parser = space_group_option_parser()
parser.option("-x", "--xray_structure_pickle", default=None)
parser.option(None, "--fixed_random_seed", default=True)
commands = parser.process(args)
n_directions = 2
if hasattr(commands.options, "xray_structure_pickle"):
from libtbx import easy_pickle
xs = easy_pickle.load(commands.options.xray_structure_pickle)
t = consistency_test_cases(n_directions, inelastic_scattering=False)
t.exercise(xray_structure=xs)
else:
exercise_trigonometric_ff()
t = f_vs_f_sq_test_case(inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = f_vs_f_sq_test_case(inelastic_scattering=True)
commands.loop_over_space_groups(t.exercise)
t = custom_vs_std_test_case(inelastic_scattering=None)
commands.loop_over_space_groups(t.exercise)
t = smtbx_against_cctbx_test_case(inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = consistency_test_cases(n_directions, inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = consistency_test_cases(n_directions, inelastic_scattering=True)
commands.loop_over_space_groups(t.exercise)
def run(args):
libtbx.utils.show_times_at_exit()
parser = space_group_option_parser()
parser.option('-x', '--xray_structure_pickle', default=None)
parser.option(None, '--fixed_random_seed', default=True)
commands = parser.process(args)
n_directions = 2
if hasattr(commands.options, 'xray_structure_pickle'):
from libtbx import easy_pickle
xs = easy_pickle.load(commands.options.xray_structure_pickle)
t = consistency_test_cases(n_directions, inelastic_scattering=False)
t.exercise(xray_structure=xs)
else:
exercise_trigonometric_ff()
t = f_vs_f_sq_test_case(inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = f_vs_f_sq_test_case(inelastic_scattering=True)
commands.loop_over_space_groups(t.exercise)
t = custom_vs_std_test_case(inelastic_scattering=None)
commands.loop_over_space_groups(t.exercise)
t = smtbx_against_cctbx_test_case(inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = consistency_test_cases(n_directions, inelastic_scattering=False)
commands.loop_over_space_groups(t.exercise)
t = consistency_test_cases(n_directions, inelastic_scattering=True)
commands.loop_over_space_groups(t.exercise)
