From c0a133b53f1fe0e1c0117f009dfba69c33e6e2ff Mon Sep 17 00:00:00 2001 From: DLS Jenkins Date: Sat, 22 Jun 2024 08:17:36 +0100 Subject: [PATCH] update generated tutorial data (master) --- .../master/betalactamase/dials.integrate.log | 18 +++++++++--------- .../master/betalactamase/dials.scale.log | 8 ++++---- .../master/betalactamase/dials.scale_cut.log | 10 +++++----- tutorial_data/master/last_update | 2 +- .../master/mpro_x0692/dials.integrate.log | 18 +++++++++--------- .../master/mpro_x0692/dials.scale.log | 8 ++++---- .../master/mpro_x0692/dials.scale_cut.log | 8 ++++---- .../master/multi_crystal/dials.merge.log | 2 +- .../master/multi_crystal/dials.scale.log | 10 +++++----- .../master/multi_crystal/dials.scale_cut.log | 10 +++++----- .../multi_crystal/dials.scale_exclude.log | 8 ++++---- .../master/thaumatin/dials.export.log | 2 +- .../master/thaumatin/dials.integrate.log | 16 ++++++++-------- .../master/thaumatin/dials.report.log | 2 +- 14 files changed, 61 insertions(+), 61 deletions(-) diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log index 7d7668d3f..4442008cf 100644 --- a/tutorial_data/master/betalactamase/dials.integrate.log +++ b/tutorial_data/master/betalactamase/dials.integrate.log @@ -846,12 +846,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 51.75 seconds | -| Extract time | 0.36 seconds | +| Read time | 51.35 seconds | +| Extract time | 0.58 seconds | | Pre-process time | 0.11 seconds | -| Process time | 25.97 seconds | +| Process time | 25.94 seconds | | Post-process time | 0.00 seconds | -| Total time | 78.52 seconds | +| Total time | 78.05 seconds | +-------------------+---------------+ ================================================================================ @@ -1702,12 +1702,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 50.76 seconds | -| Extract time | 2.34 seconds | -| Pre-process time | 0.43 seconds | -| Process time | 132.85 seconds | +| Read time | 51.35 seconds | +| Extract time | 2.51 seconds | +| Pre-process time | 0.42 seconds | +| Process time | 132.41 seconds | | Post-process time | 0.00 seconds | -| Total time | 187.28 seconds | +| Total time | 187.57 seconds | +-------------------+----------------+ Removing 41622 unintegrated reflections of 368699 total diff --git a/tutorial_data/master/betalactamase/dials.scale.log b/tutorial_data/master/betalactamase/dials.scale.log index 734b39b56..96e740181 100644 --- a/tutorial_data/master/betalactamase/dials.scale.log +++ b/tutorial_data/master/betalactamase/dials.scale.log @@ -125,7 +125,7 @@ A round of outlier rejection has been performed, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 0.95 +Time taken for refinement 0.94 Refinement steps: +--------+--------+----------+ @@ -177,7 +177,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 3.47 +Time taken for refinement 4.13 Refinement steps: +--------+--------+----------+ @@ -198,7 +198,7 @@ RMSD no longer decreasing Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 1.10 +Time taken for refinement 1.13 Refinement steps: +--------+--------+----------+ @@ -248,7 +248,7 @@ are expected to be ~1.0 for reliable errors (sigmas). The reflection table variances have been adjusted to account for the uncertainty in the scaling model -Total time taken: 18.2541s +Total time taken: 19.2715s ================================================================================ diff --git a/tutorial_data/master/betalactamase/dials.scale_cut.log b/tutorial_data/master/betalactamase/dials.scale_cut.log index 9cdc424aa..ee3cf251b 100644 --- a/tutorial_data/master/betalactamase/dials.scale_cut.log +++ b/tutorial_data/master/betalactamase/dials.scale_cut.log @@ -68,7 +68,7 @@ Completed preprocessing and initialisation for this dataset. Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 0.94 +Time taken for refinement 0.95 Refinement steps: +--------+--------+----------+ @@ -111,7 +111,7 @@ A round of outlier rejection has been performed, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 0.62 +Time taken for refinement 0.71 Refinement steps: +--------+--------+----------+ @@ -161,7 +161,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 2.27 +Time taken for refinement 2.46 Refinement steps: +--------+--------+----------+ @@ -180,7 +180,7 @@ RMSD no longer decreasing Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 1.08 +Time taken for refinement 1.20 Refinement steps: +--------+--------+----------+ @@ -230,7 +230,7 @@ are expected to be ~1.0 for reliable errors (sigmas). The reflection table variances have been adjusted to account for the uncertainty in the scaling model -Total time taken: 13.0384s +Total time taken: 13.9065s ================================================================================ diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update index 7ded36ac2..0def65f85 100644 --- a/tutorial_data/master/last_update +++ b/tutorial_data/master/last_update @@ -1 +1 @@ -2024-W23 +2024-W24 diff --git a/tutorial_data/master/mpro_x0692/dials.integrate.log b/tutorial_data/master/mpro_x0692/dials.integrate.log index 69835a95e..4d275d57f 100644 --- a/tutorial_data/master/mpro_x0692/dials.integrate.log +++ b/tutorial_data/master/mpro_x0692/dials.integrate.log @@ -548,12 +548,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 14.96 seconds | -| Extract time | 0.39 seconds | +| Read time | 15.62 seconds | +| Extract time | 0.45 seconds | | Pre-process time | 0.02 seconds | -| Process time | 8.37 seconds | +| Process time | 8.38 seconds | | Post-process time | 0.00 seconds | -| Total time | 23.83 seconds | +| Total time | 24.59 seconds | +-------------------+---------------+ ================================================================================ @@ -1084,12 +1084,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 15.82 seconds | -| Extract time | 6.08 seconds | -| Pre-process time | 0.25 seconds | -| Process time | 126.35 seconds | +| Read time | 16.05 seconds | +| Extract time | 5.91 seconds | +| Pre-process time | 0.24 seconds | +| Process time | 126.75 seconds | | Post-process time | 0.00 seconds | -| Total time | 149.29 seconds | +| Total time | 149.59 seconds | +-------------------+----------------+ Removing 22837 unintegrated reflections of 199395 total diff --git a/tutorial_data/master/mpro_x0692/dials.scale.log b/tutorial_data/master/mpro_x0692/dials.scale.log index db639c4ad..c27665be9 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale.log +++ b/tutorial_data/master/mpro_x0692/dials.scale.log @@ -67,7 +67,7 @@ Completed preprocessing and initialisation for this dataset. Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 6.73 +Time taken for refinement 6.70 Refinement steps: +--------+--------+----------+ @@ -146,7 +146,7 @@ A round of outlier rejection has been performed, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 2.94 +Time taken for refinement 2.92 Refinement steps: +--------+--------+----------+ @@ -209,7 +209,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 4.15 +Time taken for refinement 4.11 Refinement steps: +--------+--------+----------+ @@ -283,7 +283,7 @@ are expected to be ~1.0 for reliable errors (sigmas). The reflection table variances have been adjusted to account for the uncertainty in the scaling model -Total time taken: 20.0781s +Total time taken: 20.0413s ================================================================================ diff --git a/tutorial_data/master/mpro_x0692/dials.scale_cut.log b/tutorial_data/master/mpro_x0692/dials.scale_cut.log index 7b75bcf37..ee55763af 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale_cut.log +++ b/tutorial_data/master/mpro_x0692/dials.scale_cut.log @@ -68,7 +68,7 @@ Completed preprocessing and initialisation for this dataset. Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 1.13 +Time taken for refinement 1.11 Refinement steps: +--------+--------+----------+ @@ -111,7 +111,7 @@ A round of outlier rejection has been performed, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 0.65 +Time taken for refinement 0.63 Refinement steps: +--------+--------+----------+ @@ -161,7 +161,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 2.33 +Time taken for refinement 2.31 Refinement steps: +--------+--------+----------+ @@ -231,7 +231,7 @@ are expected to be ~1.0 for reliable errors (sigmas). The reflection table variances have been adjusted to account for the uncertainty in the scaling model -Total time taken: 8.6465s +Total time taken: 8.5895s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.merge.log b/tutorial_data/master/multi_crystal/dials.merge.log index 7129eb1ae..e702a02a0 100644 --- a/tutorial_data/master/multi_crystal/dials.merge.log +++ b/tutorial_data/master/multi_crystal/dials.merge.log @@ -295,7 +295,7 @@ Number of crystals: 2 Number of Miller indices: 20799 Resolution range: 68.3603 1.78117 History: - From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-15 at 08:18:23 BST (2024-06-15 + From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-22 at 08:17:33 BST (2024-06-22 Crystal 1: Name: HKL_base Project: HKL_base diff --git a/tutorial_data/master/multi_crystal/dials.scale.log b/tutorial_data/master/multi_crystal/dials.scale.log index 52fb1a252..2d125c29a 100644 --- a/tutorial_data/master/multi_crystal/dials.scale.log +++ b/tutorial_data/master/multi_crystal/dials.scale.log @@ -227,7 +227,7 @@ Completed configuration of MultiScaler. Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 26.17 +Time taken for refinement 27.13 Refinement steps: +--------+--------+----------+ @@ -402,7 +402,7 @@ Combined outlier rejection has been performed across multiple datasets, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 2.79 +Time taken for refinement 2.80 Refinement steps: +--------+--------+----------+ @@ -464,7 +464,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 14.19 +Time taken for refinement 14.24 Refinement steps: +--------+--------+----------+ @@ -487,7 +487,7 @@ RMSD no longer decreasing Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 3.45 +Time taken for refinement 3.47 Refinement steps: +--------+--------+----------+ @@ -541,7 +541,7 @@ The reflection table variances have been adjusted to account for the uncertainty in the scaling models for all datasets Using median unit cell across experiments : (68.3603, 68.3603, 103.953, 90, 90, 90) -Total time taken: 52.9658s +Total time taken: 54.1428s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_cut.log b/tutorial_data/master/multi_crystal/dials.scale_cut.log index 78219bbd5..524dec3df 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_cut.log +++ b/tutorial_data/master/multi_crystal/dials.scale_cut.log @@ -222,7 +222,7 @@ Completed configuration of MultiScaler. Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 1.50 +Time taken for refinement 1.60 Refinement steps: +--------+--------+----------+ @@ -266,7 +266,7 @@ Combined outlier rejection has been performed across multiple datasets, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 1.30 +Time taken for refinement 1.34 Refinement steps: +--------+--------+----------+ @@ -320,7 +320,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 10.55 +Time taken for refinement 10.81 Refinement steps: +--------+--------+----------+ @@ -341,7 +341,7 @@ RMSD no longer decreasing Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 3.42 +Time taken for refinement 3.49 Refinement steps: +--------+--------+----------+ @@ -395,7 +395,7 @@ The reflection table variances have been adjusted to account for the uncertainty in the scaling models for all datasets Using median unit cell across experiments : (68.3603, 68.3603, 103.953, 90, 90, 90) -Total time taken: 22.7002s +Total time taken: 23.4594s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_exclude.log b/tutorial_data/master/multi_crystal/dials.scale_exclude.log index 547817fcf..21ff50d4a 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_exclude.log +++ b/tutorial_data/master/multi_crystal/dials.scale_exclude.log @@ -262,7 +262,7 @@ Combined outlier rejection has been performed across multiple datasets, Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with an LBFGS minimizer. -Time taken for refinement 0.74 +Time taken for refinement 0.87 Refinement steps: +--------+--------+----------+ @@ -313,7 +313,7 @@ are expected to be ~1.0 for reliable errors (sigmas). Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 8.71 +Time taken for refinement 9.34 Refinement steps: +--------+--------+----------+ @@ -333,7 +333,7 @@ RMSD no longer decreasing Components to be refined in this cycle for all datasets: scale, decay, absorption Performing a round of scaling with a Levenberg-Marquardt minimizer. -Time taken for refinement 3.39 +Time taken for refinement 3.82 Refinement steps: +--------+--------+----------+ @@ -387,7 +387,7 @@ The reflection table variances have been adjusted to account for the uncertainty in the scaling models for all datasets Using median unit cell across experiments : (68.3603, 68.3603, 103.953, 90, 90, 90) -Total time taken: 19.3480s +Total time taken: 20.9452s ================================================================================ diff --git a/tutorial_data/master/thaumatin/dials.export.log b/tutorial_data/master/thaumatin/dials.export.log index f7d98ea08..ff3632f15 100644 --- a/tutorial_data/master/thaumatin/dials.export.log +++ b/tutorial_data/master/thaumatin/dials.export.log @@ -57,4 +57,4 @@ ROT R 1 82.0002 162.999 LP R 1 0.00281027 0.759215 QE R 1 0.714949 0.856056 History (1 lines): -From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-15 at 08:13:52 BST (2024-06-15 at 07:13:52 GMT) +From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-22 at 08:13:02 BST (2024-06-22 at 07:13:02 GMT) diff --git a/tutorial_data/master/thaumatin/dials.integrate.log b/tutorial_data/master/thaumatin/dials.integrate.log index 2ee227edb..ee62f0b94 100644 --- a/tutorial_data/master/thaumatin/dials.integrate.log +++ b/tutorial_data/master/thaumatin/dials.integrate.log @@ -346,12 +346,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 19.70 seconds | -| Extract time | 0.84 seconds | +| Read time | 19.81 seconds | +| Extract time | 0.92 seconds | | Pre-process time | 0.13 seconds | -| Process time | 28.22 seconds | +| Process time | 28.23 seconds | | Post-process time | 0.00 seconds | -| Total time | 49.16 seconds | +| Total time | 49.25 seconds | +-------------------+---------------+ ================================================================================ @@ -1022,12 +1022,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 20.72 seconds | -| Extract time | 2.94 seconds | +| Read time | 19.50 seconds | +| Extract time | 2.86 seconds | | Pre-process time | 0.46 seconds | -| Process time | 108.66 seconds | +| Process time | 108.62 seconds | | Post-process time | 0.00 seconds | -| Total time | 133.76 seconds | +| Total time | 132.19 seconds | +-------------------+----------------+ Removing 40904 unintegrated reflections of 384161 total diff --git a/tutorial_data/master/thaumatin/dials.report.log b/tutorial_data/master/thaumatin/dials.report.log index 7d3f8ab7d..54f634b73 100644 --- a/tutorial_data/master/thaumatin/dials.report.log +++ b/tutorial_data/master/thaumatin/dials.report.log @@ -9,7 +9,7 @@ Analysing strong spots Selected 110392 strong reflections........................................0.03s Analysing reflection centroids Removing 9990 partial reflections - Selected 323344 summation-integrated reflections..........................0.06s + Selected 323344 summation-integrated reflections..........................0.05s Analysing centroid differences with I/Sigma > 10 Analysing centroid differences in x/y with I/Sigma > 10 Analysing centroid differences in z with I/Sigma > 10