From 452ca6b450cbaac99fcffe516d9dc27f47e3fa26 Mon Sep 17 00:00:00 2001 From: DLS Jenkins Date: Sat, 9 Nov 2024 08:21:56 +0000 Subject: [PATCH] update generated tutorial data (master) --- .../master/betalactamase/dials.find_spots.log | 2 +- .../master/betalactamase/dials.import.log | 2 +- .../master/betalactamase/dials.index.log | 2 +- .../master/betalactamase/dials.integrate.log | 20 +++++++++---------- .../master/betalactamase/dials.refine.log | 2 +- .../dials.refine_bravais_settings.log | 2 +- .../master/betalactamase/dials.reindex.log | 2 +- .../master/betalactamase/dials.report.log | 4 ++-- .../master/betalactamase/dials.scale.log | 10 +++++----- .../master/betalactamase/dials.scale_cut.log | 12 +++++------ .../master/betalactamase/dials.symmetry.log | 2 +- tutorial_data/master/last_update | 2 +- .../mpro_x0692/dials.estimate_resolution.log | 2 +- .../master/mpro_x0692/dials.find_spots.log | 2 +- .../master/mpro_x0692/dials.import.log | 2 +- .../master/mpro_x0692/dials.index.log | 2 +- .../master/mpro_x0692/dials.integrate.log | 18 ++++++++--------- .../master/mpro_x0692/dials.refine.log | 2 +- .../dials.refine_bravais_settings.log | 2 +- .../master/mpro_x0692/dials.reindex.log | 2 +- .../master/mpro_x0692/dials.report.log | 2 +- .../master/mpro_x0692/dials.scale.log | 12 +++++------ .../master/mpro_x0692/dials.scale_cut.log | 12 +++++------ .../master/mpro_x0692/dials.sv_refine.log | 2 +- .../master/mpro_x0692/dials.symmetry.log | 2 +- .../master/multi_crystal/dials.cosym.log | 2 +- .../dials.estimate_resolution.log | 2 +- .../master/multi_crystal/dials.merge.log | 4 ++-- .../master/multi_crystal/dials.scale.log | 12 +++++------ .../master/multi_crystal/dials.scale_cut.log | 12 +++++------ .../multi_crystal/dials.scale_exclude.log | 12 +++++------ .../master/multi_crystal/dials.symmetry.log | 2 +- .../master/multi_crystal/xia2.multiplex.log | 2 +- .../master/thaumatin/dials.export.log | 4 ++-- .../master/thaumatin/dials.find_spots.log | 2 +- .../master/thaumatin/dials.import.log | 2 +- .../master/thaumatin/dials.index.log | 2 +- .../master/thaumatin/dials.integrate.log | 20 +++++++++---------- .../master/thaumatin/dials.refine.log | 2 +- .../dials.refine_bravais_settings.log | 2 +- .../master/thaumatin/dials.reindex.log | 2 +- .../master/thaumatin/dials.sv_refine.log | 2 +- 42 files changed, 105 insertions(+), 105 deletions(-) diff --git a/tutorial_data/master/betalactamase/dials.find_spots.log b/tutorial_data/master/betalactamase/dials.find_spots.log index eb68dd9d5..d5e75c28d 100644 --- a/tutorial_data/master/betalactamase/dials.find_spots.log +++ b/tutorial_data/master/betalactamase/dials.find_spots.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: spotfinder { diff --git a/tutorial_data/master/betalactamase/dials.import.log b/tutorial_data/master/betalactamase/dials.import.log index 999837891..fe08ef396 100644 --- a/tutorial_data/master/betalactamase/dials.import.log +++ b/tutorial_data/master/betalactamase/dials.import.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/betalactamase/dials.index.log b/tutorial_data/master/betalactamase/dials.index.log index bddc23170..763fb47f3 100644 --- a/tutorial_data/master/betalactamase/dials.index.log +++ b/tutorial_data/master/betalactamase/dials.index.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log index 8322c2773..c3b136280 100644 --- a/tutorial_data/master/betalactamase/dials.integrate.log +++ b/tutorial_data/master/betalactamase/dials.integrate.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: integration { mp { @@ -846,12 +846,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 59.37 seconds | -| Extract time | 0.40 seconds | +| Read time | 64.98 seconds | +| Extract time | 0.54 seconds | | Pre-process time | 0.11 seconds | -| Process time | 30.90 seconds | +| Process time | 31.26 seconds | | Post-process time | 0.00 seconds | -| Total time | 90.96 seconds | +| Total time | 97.13 seconds | +-------------------+---------------+ ================================================================================ @@ -1702,12 +1702,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 57.00 seconds | -| Extract time | 2.66 seconds | -| Pre-process time | 0.46 seconds | -| Process time | 156.56 seconds | +| Read time | 63.27 seconds | +| Extract time | 2.87 seconds | +| Pre-process time | 0.47 seconds | +| Process time | 156.80 seconds | | Post-process time | 0.00 seconds | -| Total time | 217.60 seconds | +| Total time | 224.26 seconds | +-------------------+----------------+ Removing 41622 unintegrated reflections of 368699 total diff --git a/tutorial_data/master/betalactamase/dials.refine.log b/tutorial_data/master/betalactamase/dials.refine.log index 1765403f4..e3950c836 100644 --- a/tutorial_data/master/betalactamase/dials.refine.log +++ b/tutorial_data/master/betalactamase/dials.refine.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log b/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log index a85d62a76..e2ed7b9a0 100644 --- a/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log +++ b/tutorial_data/master/betalactamase/dials.refine_bravais_settings.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/betalactamase/dials.reindex.log b/tutorial_data/master/betalactamase/dials.reindex.log index 159ebf01a..94fea98d2 100644 --- a/tutorial_data/master/betalactamase/dials.reindex.log +++ b/tutorial_data/master/betalactamase/dials.reindex.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: change_of_basis_op = "a+b,-a+b,c" diff --git a/tutorial_data/master/betalactamase/dials.report.log b/tutorial_data/master/betalactamase/dials.report.log index 8c945eed2..32019fa9a 100644 --- a/tutorial_data/master/betalactamase/dials.report.log +++ b/tutorial_data/master/betalactamase/dials.report.log @@ -9,7 +9,7 @@ Analysing strong spots Selected 95428 strong reflections.........................................0.03s Analysing reflection centroids Removing 2059 partial reflections - Selected 311827 summation-integrated reflections..........................0.06s + Selected 311827 summation-integrated reflections..........................0.07s 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 @@ -24,7 +24,7 @@ Analysing reflection intensities Analysing distribution of partialities Analysing QE map Analysing reference profiles - Selected 312176 integrated reflections....................................0.03s + Selected 312176 integrated reflections....................................0.04s Analysing reference profile distribution vs x/y Analysing reference profile distribution vs z Analysing reflection correlations vs resolution diff --git a/tutorial_data/master/betalactamase/dials.scale.log b/tutorial_data/master/betalactamase/dials.scale.log index 6b9af6065..4bd389bb1 100644 --- a/tutorial_data/master/betalactamase/dials.scale.log +++ b/tutorial_data/master/betalactamase/dials.scale.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { experiments = symmetrized.expt @@ -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 3.54 +Time taken for refinement 3.58 Refinement steps: +--------+--------+----------+ @@ -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 1.00 +Time taken for refinement 1.02 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 3.55 +Time taken for refinement 3.58 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: 18.6986s +Total time taken: 19.0623s ================================================================================ diff --git a/tutorial_data/master/betalactamase/dials.scale_cut.log b/tutorial_data/master/betalactamase/dials.scale_cut.log index 412a8f9d2..2a05e0cc8 100644 --- a/tutorial_data/master/betalactamase/dials.scale_cut.log +++ b/tutorial_data/master/betalactamase/dials.scale_cut.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: cut_data { d_min = 1.4 @@ -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 1.00 +Time taken for refinement 1.01 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 0.66 +Time taken for refinement 0.68 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 2.39 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 1.11 +Time taken for refinement 1.13 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: 13.3445s +Total time taken: 13.7248s ================================================================================ diff --git a/tutorial_data/master/betalactamase/dials.symmetry.log b/tutorial_data/master/betalactamase/dials.symmetry.log index d59db9f59..aaa56d778 100644 --- a/tutorial_data/master/betalactamase/dials.symmetry.log +++ b/tutorial_data/master/betalactamase/dials.symmetry.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update index 6b3a63b9a..f30050371 100644 --- a/tutorial_data/master/last_update +++ b/tutorial_data/master/last_update @@ -1 +1 @@ -2024-W43 +2024-W44 diff --git a/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log b/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log index 774959aac..703b27f08 100644 --- a/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log +++ b/tutorial_data/master/mpro_x0692/dials.estimate_resolution.log @@ -5,7 +5,7 @@ input { reflections = scaled.refl } -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 Read 176235 predicted reflections Selected 174263 scaled reflections Removing 47 Wilson outliers with E^2 >= 16.0 diff --git a/tutorial_data/master/mpro_x0692/dials.find_spots.log b/tutorial_data/master/mpro_x0692/dials.find_spots.log index dc152bc58..68499fc68 100644 --- a/tutorial_data/master/mpro_x0692/dials.find_spots.log +++ b/tutorial_data/master/mpro_x0692/dials.find_spots.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: spotfinder { diff --git a/tutorial_data/master/mpro_x0692/dials.import.log b/tutorial_data/master/mpro_x0692/dials.import.log index 2e0c43215..8604edef5 100644 --- a/tutorial_data/master/mpro_x0692/dials.import.log +++ b/tutorial_data/master/mpro_x0692/dials.import.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/mpro_x0692/dials.index.log b/tutorial_data/master/mpro_x0692/dials.index.log index 1d4cbc881..4c782145c 100644 --- a/tutorial_data/master/mpro_x0692/dials.index.log +++ b/tutorial_data/master/mpro_x0692/dials.index.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/mpro_x0692/dials.integrate.log b/tutorial_data/master/mpro_x0692/dials.integrate.log index f96bf0b5a..7eff39812 100644 --- a/tutorial_data/master/mpro_x0692/dials.integrate.log +++ b/tutorial_data/master/mpro_x0692/dials.integrate.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: integration { mp { @@ -548,12 +548,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 16.97 seconds | -| Extract time | 0.41 seconds | +| Read time | 20.17 seconds | +| Extract time | 0.36 seconds | | Pre-process time | 0.02 seconds | -| Process time | 9.82 seconds | +| Process time | 9.69 seconds | | Post-process time | 0.00 seconds | -| Total time | 27.41 seconds | +| Total time | 30.50 seconds | +-------------------+---------------+ ================================================================================ @@ -1084,12 +1084,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 21.44 seconds | -| Extract time | 6.46 seconds | +| Read time | 23.26 seconds | +| Extract time | 6.72 seconds | | Pre-process time | 0.27 seconds | -| Process time | 147.16 seconds | +| Process time | 146.74 seconds | | Post-process time | 0.00 seconds | -| Total time | 176.26 seconds | +| Total time | 178.05 seconds | +-------------------+----------------+ Removing 22837 unintegrated reflections of 199395 total diff --git a/tutorial_data/master/mpro_x0692/dials.refine.log b/tutorial_data/master/mpro_x0692/dials.refine.log index 00d413804..46e40c541 100644 --- a/tutorial_data/master/mpro_x0692/dials.refine.log +++ b/tutorial_data/master/mpro_x0692/dials.refine.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: refinement { diff --git a/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log b/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log index bfd482c1f..edda2f8ca 100644 --- a/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log +++ b/tutorial_data/master/mpro_x0692/dials.refine_bravais_settings.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: best_monoclinic_beta = False diff --git a/tutorial_data/master/mpro_x0692/dials.reindex.log b/tutorial_data/master/mpro_x0692/dials.reindex.log index becb7e1c6..9ca3488cd 100644 --- a/tutorial_data/master/mpro_x0692/dials.reindex.log +++ b/tutorial_data/master/mpro_x0692/dials.reindex.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: change_of_basis_op = "-b-2*c,-b,-a" diff --git a/tutorial_data/master/mpro_x0692/dials.report.log b/tutorial_data/master/mpro_x0692/dials.report.log index bc864daff..94bceac4b 100644 --- a/tutorial_data/master/mpro_x0692/dials.report.log +++ b/tutorial_data/master/mpro_x0692/dials.report.log @@ -24,7 +24,7 @@ Analysing reflection intensities Analysing distribution of partialities Analysing QE map Analysing reference profiles - Selected 166941 integrated reflections....................................0.03s + Selected 166941 integrated reflections....................................0.04s Analysing reference profile distribution vs x/y Analysing reference profile distribution vs z Analysing reflection correlations vs resolution diff --git a/tutorial_data/master/mpro_x0692/dials.scale.log b/tutorial_data/master/mpro_x0692/dials.scale.log index dd2e42bec..7d82ce9ae 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale.log +++ b/tutorial_data/master/mpro_x0692/dials.scale.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { experiments = symmetrized.expt @@ -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 7.24 +Time taken for refinement 7.16 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 3.16 +Time taken for refinement 3.15 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 4.49 +Time taken for refinement 4.34 Refinement steps: +--------+--------+----------+ @@ -233,7 +233,7 @@ 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 0.93 +Time taken for refinement 0.90 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: 21.6759s +Total time taken: 21.2869s ================================================================================ diff --git a/tutorial_data/master/mpro_x0692/dials.scale_cut.log b/tutorial_data/master/mpro_x0692/dials.scale_cut.log index 176a69a6a..d932a95a0 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale_cut.log +++ b/tutorial_data/master/mpro_x0692/dials.scale_cut.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: cut_data { d_min = 1.62 @@ -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 1.19 +Time taken for refinement 1.22 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 0.68 +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 2.70 +Time taken for refinement 2.52 Refinement steps: +--------+--------+----------+ @@ -181,7 +181,7 @@ 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 1.01 +Time taken for refinement 0.94 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: 9.5982s +Total time taken: 9.2855s ================================================================================ diff --git a/tutorial_data/master/mpro_x0692/dials.sv_refine.log b/tutorial_data/master/mpro_x0692/dials.sv_refine.log index 9d81935f0..a8289892f 100644 --- a/tutorial_data/master/mpro_x0692/dials.sv_refine.log +++ b/tutorial_data/master/mpro_x0692/dials.sv_refine.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: refinement { diff --git a/tutorial_data/master/mpro_x0692/dials.symmetry.log b/tutorial_data/master/mpro_x0692/dials.symmetry.log index 6165a7290..720d26034 100644 --- a/tutorial_data/master/mpro_x0692/dials.symmetry.log +++ b/tutorial_data/master/mpro_x0692/dials.symmetry.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: best_monoclinic_beta = False diff --git a/tutorial_data/master/multi_crystal/dials.cosym.log b/tutorial_data/master/multi_crystal/dials.cosym.log index 31b0134d1..6ee1c4b92 100644 --- a/tutorial_data/master/multi_crystal/dials.cosym.log +++ b/tutorial_data/master/multi_crystal/dials.cosym.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/multi_crystal/dials.estimate_resolution.log b/tutorial_data/master/multi_crystal/dials.estimate_resolution.log index 0aecd0ad2..c86e68479 100644 --- a/tutorial_data/master/multi_crystal/dials.estimate_resolution.log +++ b/tutorial_data/master/multi_crystal/dials.estimate_resolution.log @@ -5,7 +5,7 @@ input { reflections = scaled.refl } -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 Detected existence of a multi-dataset reflection table containing 4 datasets. diff --git a/tutorial_data/master/multi_crystal/dials.merge.log b/tutorial_data/master/multi_crystal/dials.merge.log index 034550bb8..55c25e43f 100644 --- a/tutorial_data/master/multi_crystal/dials.merge.log +++ b/tutorial_data/master/multi_crystal/dials.merge.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { @@ -329,5 +329,5 @@ SIGF(-) L 1 0.0556057 1.32954 DANO D 1 -3.81385 3.46364 SIGDANO Q 1 0.0799557 1.60514 History (1 lines): -From DIALS 3.dev.1223-g98884495f, run on 2024-11-02 at 08:21:00 GMT +From DIALS 3.dev.1230-g8e2c33c91, run on 2024-11-09 at 08:21:54 GMT Writing html report to dials.merge.html diff --git a/tutorial_data/master/multi_crystal/dials.scale.log b/tutorial_data/master/multi_crystal/dials.scale.log index b81c3431b..b7e1e47bb 100644 --- a/tutorial_data/master/multi_crystal/dials.scale.log +++ b/tutorial_data/master/multi_crystal/dials.scale.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { experiments = symmetrized.expt @@ -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 28.38 +Time taken for refinement 31.52 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 3.02 +Time taken for refinement 3.35 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 14.82 +Time taken for refinement 17.38 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 3.63 +Time taken for refinement 4.22 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: 56.8800s +Total time taken: 63.9734s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_cut.log b/tutorial_data/master/multi_crystal/dials.scale_cut.log index 408b010cf..4995d6fda 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_cut.log +++ b/tutorial_data/master/multi_crystal/dials.scale_cut.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: cut_data { d_min = 1.78 @@ -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 1.65 +Time taken for refinement 1.84 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 1.22 +Time taken for refinement 1.37 Refinement steps: +--------+--------+----------+ @@ -319,7 +319,7 @@ 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 11.14 +Time taken for refinement 13.16 Refinement steps: +--------+--------+----------+ @@ -340,7 +340,7 @@ 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 3.58 +Time taken for refinement 4.31 Refinement steps: +--------+--------+----------+ @@ -394,7 +394,7 @@ 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: 24.1205s +Total time taken: 27.7832s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_exclude.log b/tutorial_data/master/multi_crystal/dials.scale_exclude.log index 6f4d7998e..b56a034b6 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_exclude.log +++ b/tutorial_data/master/multi_crystal/dials.scale_exclude.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: cut_data { d_min = 1.78 @@ -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 0.81 +Time taken for refinement 0.92 Refinement steps: +--------+--------+----------+ @@ -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 0.81 +Time taken for refinement 0.91 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 9.65 +Time taken for refinement 10.88 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 3.59 +Time taken for refinement 4.24 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: 21.4046s +Total time taken: 23.8654s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.symmetry.log b/tutorial_data/master/multi_crystal/dials.symmetry.log index 05fd067c6..4ebb6cf18 100644 --- a/tutorial_data/master/multi_crystal/dials.symmetry.log +++ b/tutorial_data/master/multi_crystal/dials.symmetry.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: laue_group = None diff --git a/tutorial_data/master/multi_crystal/xia2.multiplex.log b/tutorial_data/master/multi_crystal/xia2.multiplex.log index c877ce46e..10a95a4bd 100644 --- a/tutorial_data/master/multi_crystal/xia2.multiplex.log +++ b/tutorial_data/master/multi_crystal/xia2.multiplex.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/thaumatin/dials.export.log b/tutorial_data/master/thaumatin/dials.export.log index 448f3791c..511d16ca2 100644 --- a/tutorial_data/master/thaumatin/dials.export.log +++ b/tutorial_data/master/thaumatin/dials.export.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { @@ -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.1223-g98884495f, run on 2024-11-02 at 08:15:40 GMT +From DIALS 3.dev.1230-g8e2c33c91, run on 2024-11-09 at 08:16:04 GMT diff --git a/tutorial_data/master/thaumatin/dials.find_spots.log b/tutorial_data/master/thaumatin/dials.find_spots.log index e197af94c..a04c94647 100644 --- a/tutorial_data/master/thaumatin/dials.find_spots.log +++ b/tutorial_data/master/thaumatin/dials.find_spots.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: spotfinder { diff --git a/tutorial_data/master/thaumatin/dials.import.log b/tutorial_data/master/thaumatin/dials.import.log index aee43e9d0..7d05e4124 100644 --- a/tutorial_data/master/thaumatin/dials.import.log +++ b/tutorial_data/master/thaumatin/dials.import.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/thaumatin/dials.index.log b/tutorial_data/master/thaumatin/dials.index.log index 95060958b..19087c03d 100644 --- a/tutorial_data/master/thaumatin/dials.index.log +++ b/tutorial_data/master/thaumatin/dials.index.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/thaumatin/dials.integrate.log b/tutorial_data/master/thaumatin/dials.integrate.log index 2388ba8f5..800f2b9ff 100644 --- a/tutorial_data/master/thaumatin/dials.integrate.log +++ b/tutorial_data/master/thaumatin/dials.integrate.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: integration { mp { @@ -346,12 +346,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 29.86 seconds | -| Extract time | 1.15 seconds | +| Read time | 23.72 seconds | +| Extract time | 0.72 seconds | | Pre-process time | 0.14 seconds | -| Process time | 34.71 seconds | +| Process time | 33.81 seconds | | Post-process time | 0.00 seconds | -| Total time | 66.05 seconds | +| Total time | 58.76 seconds | +-------------------+---------------+ ================================================================================ @@ -1022,12 +1022,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 28.31 seconds | -| Extract time | 3.64 seconds | -| Pre-process time | 0.54 seconds | -| Process time | 134.13 seconds | +| Read time | 32.38 seconds | +| Extract time | 3.47 seconds | +| Pre-process time | 0.57 seconds | +| Process time | 127.72 seconds | | Post-process time | 0.00 seconds | -| Total time | 167.77 seconds | +| Total time | 165.22 seconds | +-------------------+----------------+ Removing 40904 unintegrated reflections of 384161 total diff --git a/tutorial_data/master/thaumatin/dials.refine.log b/tutorial_data/master/thaumatin/dials.refine.log index d708593be..09071d5ca 100644 --- a/tutorial_data/master/thaumatin/dials.refine.log +++ b/tutorial_data/master/thaumatin/dials.refine.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: refinement { diff --git a/tutorial_data/master/thaumatin/dials.refine_bravais_settings.log b/tutorial_data/master/thaumatin/dials.refine_bravais_settings.log index 1b3d7529e..ea99a61ee 100644 --- a/tutorial_data/master/thaumatin/dials.refine_bravais_settings.log +++ b/tutorial_data/master/thaumatin/dials.refine_bravais_settings.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/thaumatin/dials.reindex.log b/tutorial_data/master/thaumatin/dials.reindex.log index f22a3b412..8e3327718 100644 --- a/tutorial_data/master/thaumatin/dials.reindex.log +++ b/tutorial_data/master/thaumatin/dials.reindex.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: input { diff --git a/tutorial_data/master/thaumatin/dials.sv_refine.log b/tutorial_data/master/thaumatin/dials.sv_refine.log index 7379f5d8d..e98efa3cf 100644 --- a/tutorial_data/master/thaumatin/dials.sv_refine.log +++ b/tutorial_data/master/thaumatin/dials.sv_refine.log @@ -1,4 +1,4 @@ -DIALS 3.dev.1223-g98884495f +DIALS 3.dev.1230-g8e2c33c91 The following parameters have been modified: refinement {