The following parameters have been modified: refinement { parameterisation { crystal { scan_varying = True } } } input { experiments = bravais_setting_9.json reflections = indexed.pickle } Configuring refiner Summary statistics for 113247 observations matched to predictions: -------------------------------------------------------------------------- | | Min | Q1 | Med | Q3 | Max | -------------------------------------------------------------------------- | Xc - Xo (mm) | -0.5257 | -0.03392 | -0.002959 | 0.03191 | 0.6438 | | Yc - Yo (mm) | -1.402 | -0.03054 | -0.001345 | 0.02846 | 1.257 | | Phic - Phio (deg) | -1.409 | -0.01535 | -0.0008392 | 0.01382 | 0.9103 | | X weights | 135.2 | 371.6 | 393.4 | 402.6 | 405.6 | | Y weights | 153.1 | 361.8 | 389 | 401.2 | 405.6 | | Phi weights | 318.9 | 519.5 | 530.4 | 533.3 | 533.3 | -------------------------------------------------------------------------- 11434 reflections have been flagged as outliers Summary statistics for 101813 observations matched to predictions: ---------------------------------------------------------------------------- | | Min | Q1 | Med | Q3 | Max | ---------------------------------------------------------------------------- | Xc - Xo (mm) | -0.1536 | -0.03252 | -0.002648 | 0.03021 | 0.1385 | | Yc - Yo (mm) | -0.1259 | -0.02752 | -0.0008168 | 0.02679 | 0.1165 | | Phic - Phio (deg) | -0.05984 | -0.01327 | -0.0003616 | 0.01312 | 0.06268 | | X weights | 135.2 | 377.6 | 395.1 | 402.9 | 405.6 | | Y weights | 153.1 | 369.3 | 391.6 | 401.8 | 405.6 | | Phi weights | 318.9 | 519.2 | 529.8 | 533.3 | 533.3 | ---------------------------------------------------------------------------- Performing refinement... Refinement steps: ------------------------------------------------ | Step | Nref | RMSD_X | RMSD_Y | RMSD_Phi | | | | (mm) | (mm) | (deg) | ------------------------------------------------ | 0 | 8099 | 0.045699 | 0.039879 | 0.019944 | | 1 | 8099 | 0.04521 | 0.038045 | 0.019945 | | 2 | 8099 | 0.045239 | 0.037898 | 0.019908 | | 3 | 8099 | 0.045257 | 0.037767 | 0.01988 | | 4 | 8099 | 0.045264 | 0.037683 | 0.019781 | | 5 | 8099 | 0.045269 | 0.037656 | 0.019627 | | 6 | 8099 | 0.045271 | 0.037653 | 0.019546 | | 7 | 8099 | 0.045271 | 0.037653 | 0.019535 | | 8 | 8099 | 0.045271 | 0.037652 | 0.019534 | ------------------------------------------------ RMSD no longer decreasing RMSDs by experiment: -------------------------------------------- | Exp | Nref | RMSD_X | RMSD_Y | RMSD_Z | | | | (px) | (px) | (images) | -------------------------------------------- | 0 | 8099 | 0.2632 | 0.21891 | 0.13022 | -------------------------------------------- Saving refined experiments to refined_experiments.json Updating predictions for indexed reflections Saving reflections with updated predictions to refined.pickle