From e59f823de11b53327fc3cf862e502d139c7acbbc Mon Sep 17 00:00:00 2001 From: davidmcdonagh Date: Wed, 27 Mar 2024 09:06:16 +0000 Subject: [PATCH] Added wavelength residual column in output. --- src/dials/algorithms/refinement/refiner.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/dials/algorithms/refinement/refiner.py b/src/dials/algorithms/refinement/refiner.py index 3a975d78a1..837f15b3e1 100644 --- a/src/dials/algorithms/refinement/refiner.py +++ b/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: