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"""Setup experimental geometry for refinement test cases"""
from __future__ import annotations
from libtbx.phil import command_line, parse
from dials.algorithms.refinement.engine import (
GaussNewtonIterations,
LBFGScurvs,
SimpleLBFGS,
)
class Extract:
"""Parse and extract minimiser setup from PHIL"""
def __init__(
self,
master_phil,
target,
prediction_parameterisation,
local_overrides="",
cmdline_args=None,
verbose=True,
):
self._target = target
self._prediction_parameterisation = prediction_parameterisation
self._verbose = verbose
arg_interpreter = command_line.argument_interpreter(master_phil=master_phil)
user_phil = parse(local_overrides)
cmdline_phils = []
if cmdline_args:
for arg in cmdline_args:
cmdline_phils.append(arg_interpreter.process(arg))
working_phil = master_phil.fetch(sources=[user_phil] + cmdline_phils)
self._params = working_phil.extract().minimiser.parameters
self.refiner = self.build_minimiser()
def build_minimiser(self):
assert self._params.engine in ["SimpleLBFGS", "LBFGScurvs", "GaussNewton"]
if self._params.engine == "SimpleLBFGS":
refiner = SimpleLBFGS(
target=self._target,
prediction_parameterisation=self._prediction_parameterisation,
log=self._params.logfile,
)
return refiner
if self._params.engine == "LBFGScurvs":
refiner = LBFGScurvs(
target=self._target,
prediction_parameterisation=self._prediction_parameterisation,
log=self._params.logfile,
)
return refiner
if self._params.engine == "GaussNewton":
refiner = GaussNewtonIterations(
target=self._target,
prediction_parameterisation=self._prediction_parameterisation,
log=self._params.logfile,
)
return refiner
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