Set minimum frame value to calculated reflections below interpolation…

… range.

src/dials/algorithms/indexing/indexer.py

@@ -888,6 +888,8 @@ def _xyzcal_mm_to_px(self, experiments, reflections):
  tof = expt.scan.get_property("time_of_flight")
  frames = list(range(len(tof)))
  tof_to_frame = tof_helpers.tof_to_frame_interpolator(tof, frames)
+ z.set_selected(z < min(tof), min(tof))
+ z.set_selected(z > max(tof), max(tof))
  z_px = flex.double(tof_to_frame(z))
  else:
  z_px = expt.scan.get_array_index_from_angle(z, deg=False)

src/dials/algorithms/refinement/prediction/managed_predictors.py

@@ -210,6 +210,8 @@ def _post_predict_one_experiment(self, experiment, reflections):
  expt_tof = experiment.scan.get_property("time_of_flight") # (usec)
  frames = list(range(len(expt_tof)))
  tof_to_frame = tof_helpers.tof_to_frame_interpolator(expt_tof, frames)
+ tof_cal.set_selected(tof_cal < min(expt_tof), min(expt_tof))
+ tof_cal.set_selected(tof_cal > max(expt_tof), max(expt_tof))
  reflection_frames = flex.double(tof_to_frame(tof_cal))
  px, py, pz = reflections["xyzcal.px"].parts()
  reflections["xyzcal.px"] = flex.vec3_double(px, py, reflection_frames)

src/dials/algorithms/refinement/refiner.py

@@ -914,8 +914,8 @@ def calc_exp_rmsd_table(self):
  # will convert other angles in radians to degrees (e.g. for
  # RMSD_DeltaPsi and RMSD_2theta)
  header.append(name + "\n(deg)")
- elif name == "RMSD_wavelength" and units == "A":
- header.append(name + "\n(A)")
+ elif name == "RMSD_wavelength" and units == "frame":
+ header.append(name + "\n(frame)")
  else: # skip other/unknown RMSDs
  pass
 
@@ -954,7 +954,7 @@ def calc_exp_rmsd_table(self):
  rmsds.append(rmsd * px_per_mm[1])
  elif name == "RMSD_Phi" and units == "rad":
  rmsds.append(rmsd * images_per_rad)
- elif name == "RMSD_wavelength" and units == "A":
+ elif name == "RMSD_wavelength" and units == "frame":
  rmsds.append(rmsd)
  elif units == "rad":
  rmsds.append(rmsd * RAD2DEG)

src/dials/algorithms/refinement/reflection_manager.py

@@ -1170,17 +1170,21 @@ def __init__(
 
  tof_to_frame_interpolators = []
  sample_to_source_distances = []
+ tof_ranges = []
  for expt in self._experiments:
  tof = expt.scan.get_property("time_of_flight") # (usec)
+ tof_range = (min(tof), max(tof))
+ tof_ranges.append(tof_range)
  frames = list(range(len(tof)))
  tof_to_frame = tof_helpers.tof_to_frame_interpolator(tof, frames)
  tof_to_frame_interpolators.append(tof_to_frame)
  sample_to_source_distances.append(
  expt.beam.get_sample_to_source_distance() * 10**-3 # (m)
  )
 
- self.tof_to_frame_interpolators = tof_to_frame_interpolators
- self.sample_to_source_distances = sample_to_source_distances
+ self._tof_to_frame_interpolators = tof_to_frame_interpolators
+ self._sample_to_source_distances = sample_to_source_distances
+ self._tof_ranges = tof_ranges
 
  def update_residuals(self):
  x_obs, y_obs, _ = self._reflections["xyzobs.mm.value"].parts()
@@ -1202,16 +1206,32 @@ def update_residuals(self):
  r_expt = self._reflections["imageset_id"] == idx
  else:
  r_expt = self._reflections["id"] == idx
- L_expt = self.sample_to_source_distances[idx] + L2.select(r_expt)
+
+ L_expt = self._sample_to_source_distances[idx] + L2.select(r_expt)
+
  tof_obs_expt = (
  tof_helpers.tof_from_wavelength(L_expt, wavelength_obs.select(r_expt))
  * 10**6
  ) # (usec)
+ tof_obs_expt.set_selected(
+ tof_obs_expt < self._tof_ranges[idx][0], self._tof_ranges[idx][0]
+ )
+ tof_obs_expt.set_selected(
+ tof_obs_expt > self._tof_ranges[idx][1], self._tof_ranges[idx][1]
+ )
+
  tof_cal_expt = (
  tof_helpers.tof_from_wavelength(L_expt, wavelength_cal.select(r_expt))
  * 10**6
  ) # (usec)
- tof_to_frame = self.tof_to_frame_interpolators[idx]
+ tof_cal_expt.set_selected(
+ tof_cal_expt < self._tof_ranges[idx][0], self._tof_ranges[idx][0]
+ )
+ tof_cal_expt.set_selected(
+ tof_cal_expt > self._tof_ranges[idx][1], self._tof_ranges[idx][1]
+ )
+
+ tof_to_frame = self._tof_to_frame_interpolators[idx]
  frame_resid_expt = flex.double(
  tof_to_frame(tof_cal_expt) - tof_to_frame(tof_obs_expt)
  )