Add Laue experiment type (cctbx#733)

* Add Laue experiment type

newsfragments/733.misc

@@ -0,0 +1 @@
+Add Laue experiment type.

src/dxtbx/model/__init__.py

@@ -615,6 +615,10 @@ def all_tof(self):
  """Check if all the experiments are time-of-flight"""
  return all(exp.get_type() == ExperimentType.TOF for exp in self)
 
+ def all_laue(self):
+ """Check if all the experiments are Laue experiments"""
+ return all(exp.get_type() == ExperimentType.LAUE for exp in self)
+
  def to_dict(self):
  """Serialize the experiment list to dictionary."""
 

src/dxtbx/model/boost_python/experiment.cc

@@ -77,7 +77,8 @@ namespace dxtbx { namespace model { namespace boost_python {
  enum_<ExperimentType>("ExperimentType")
  .value("STILL", STILL)
  .value("ROTATION", ROTATION)
- .value("TOF", TOF);
+ .value("TOF", TOF)
+ .value("LAUE", LAUE);
 
  class_<Experiment>("Experiment")
  .def(init<std::shared_ptr<BeamBase>,

src/dxtbx/model/experiment.h

@@ -28,7 +28,7 @@
 
 namespace dxtbx { namespace model {
 
- enum ExperimentType { ROTATION = 1, STILL = 2, TOF = 3 };
+ enum ExperimentType { ROTATION = 1, STILL = 2, TOF = 3, LAUE = 4 };
 
  /**
  * A class to represent what's in an experiment.
@@ -156,6 +156,15 @@ namespace dxtbx { namespace model {
  if (scan_ && scan_->contains("time_of_flight")) {
  return TOF;
  }
+
+ if (beam_) {
+ dxtbx::model::BeamBase &beam_base_ref = *beam_;
+ PolychromaticBeam *beam = dynamic_cast<PolychromaticBeam *>(&beam_base_ref);
+ if (beam != nullptr) {
+ return LAUE;
+ }
+ }
+
  if (!goniometer_ || !scan_ || scan_->is_still()) {
  return STILL;
  } else {

tests/model/test_experiment_list.py

@@ -17,6 +17,7 @@
 from dxtbx.imageset import ImageSetFactory
 from dxtbx.model import (
  Beam,
+ BeamFactory,
  Crystal,
  Detector,
  Experiment,
@@ -26,6 +27,11 @@
  Scan,
  ScanFactory,
 )
+
+try:
+ from ..dxtbx_model_ext import Probe
+except ModuleNotFoundError:
+ from dxtbx_model_ext import Probe # type: ignore
 from dxtbx.model.experiment_list import ExperimentListDict, ExperimentListFactory
 
 
@@ -786,10 +792,22 @@ def test_experiment_type():
  # Specifically test the bug from dxtbx#4 triggered by ending on 0°
  experiment.scan = Scan((1, 1800), (-90, 0.05))
  assert experiment.get_type() == ExperimentType.ROTATION
+
+ experiment.beam = BeamFactory.make_polychromatic_beam(
+ direction=(0, 0, -1),
+ sample_to_source_distance=(100),
+ probe=Probe.xray,
+ wavelength_range=(1, 10),
+ )
+
+ assert experiment.get_type() == ExperimentType.LAUE
+
  experiment.scan = ScanFactory.make_scan_from_properties(
  (1, 10), properties={"time_of_flight": list(range(10))}
  )
  assert experiment.get_type() == ExperimentType.TOF
+
+ experiment.beam = Beam()
  experiment.scan = ScanFactory.make_scan_from_properties(
  (1, 10), properties={"other_property": list(range(10))}
  )
@@ -1184,3 +1202,73 @@ def test_from_templates(dials_data):
  assert len(expts) == 1
  assert expts[0].imageset.get_template() == str(template)
  assert len(expts[0].imageset) == 45
+
+
+def test_experiment_list_all():
+ experiments = ExperimentList()
+ for i in range(3):
+ experiments.append(Experiment())
+
+ assert experiments.all_stills()
+ experiments[0].goniometer = Goniometer()
+ assert experiments.all_stills()
+ experiments[1].goniometer = Goniometer()
+ experiments[2].goniometer = Goniometer()
+ assert experiments.all_stills()
+
+ experiments[0].beam = BeamFactory.make_polychromatic_beam(
+ direction=(0, 0, -1),
+ sample_to_source_distance=(100),
+ probe=Probe.xray,
+ wavelength_range=(1, 10),
+ )
+ assert not experiments.all_stills()
+ experiments[1].beam = BeamFactory.make_polychromatic_beam(
+ direction=(0, 0, -1),
+ sample_to_source_distance=(100),
+ probe=Probe.xray,
+ wavelength_range=(1, 10),
+ )
+ experiments[2].beam = BeamFactory.make_polychromatic_beam(
+ direction=(0, 0, -1),
+ sample_to_source_distance=(100),
+ probe=Probe.xray,
+ wavelength_range=(1, 10),
+ )
+ assert experiments.all_laue()
+
+ experiments[0].beam = Beam()
+ assert not experiments.all_laue()
+ experiments[1].beam = Beam()
+ experiments[2].beam = Beam()
+ assert experiments.all_stills()
+
+ experiments[0].scan = Scan((1, 1000), (0, 0.05))
+ assert not experiments.all_stills()
+ experiments[1].scan = Scan((1, 1000), (0, 0.05))
+ experiments[2].scan = Scan((1, 1000), (0, 0.05))
+ assert experiments.all_rotations()
+
+ experiments[0].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"time_of_flight": list(range(10))}
+ )
+ assert not experiments.all_rotations()
+ experiments[1].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"time_of_flight": list(range(10))}
+ )
+ experiments[2].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"time_of_flight": list(range(10))}
+ )
+ assert experiments.all_tof()
+
+ experiments[0].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"other_property": list(range(10))}
+ )
+ assert not experiments.all_tof()
+ experiments[1].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"other_property": list(range(10))}
+ )
+ experiments[2].scan = ScanFactory.make_scan_from_properties(
+ (1, 10), properties={"other_property": list(range(10))}
+ )
+ assert experiments.all_stills()