Added wavelength residual column in output.

src/dials/algorithms/refinement/refiner.py

@@ -836,6 +836,8 @@ def print_step_table(self):
  if units == "mm":
  header.append(name + "\n(mm)")
  rmsd_multipliers.append(1.0)
+ elif units == "A":
+ header.append(name + "\n(A)")
  elif units == "rad": # convert radians to degrees for reporting
  header.append(name + "\n(deg)")
  rmsd_multipliers.append(RAD2DEG)
@@ -949,6 +951,8 @@ 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":
+ header.append(name + "\n(A)")
  elif units == "rad":
  rmsds.append(rmsd * RAD2DEG)
  rows.append([str(iexp), str(num)] + [f"{r:.5g}" for r in rmsds])
@@ -999,6 +1003,8 @@ def print_panel_rmsd_table(self):
  name == "RMSD_DeltaPsi" and units == "rad"
  ): # convert radians to degrees for reporting of stills
  header.append(name + "\n(deg)")
+ elif name == "RMSD_wavelength" and units == "A":
+ header.append(name + "\n(frame)")
  else: # skip RMSDs that cannot be expressed in image/scan space
  pass
 
@@ -1025,6 +1031,8 @@ def print_panel_rmsd_table(self):
  rmsds.append(rmsd * images_per_rad)
  elif name == "RMSD_DeltaPsi" and units == "rad":
  rmsds.append(rmsd * RAD2DEG)
+ elif name == "RMSD_wavelength" and units == "A":
+ rmsds.append(rmsd)
  rows.append([str(ipanel), str(num)] + [f"{r:.5g}" for r in rmsds])
 
  if len(rows) > 0: