From 81614554b412fa60b7b20b941c9dc495fb8bd74d Mon Sep 17 00:00:00 2001 From: DLS Jenkins Date: Sat, 5 Oct 2024 08:19:28 +0100 Subject: [PATCH] update generated tutorial data (master) --- .../master/betalactamase/dials.integrate.log | 16 ++++++++-------- .../master/betalactamase/dials.scale.log | 10 +++++----- .../master/betalactamase/dials.scale_cut.log | 10 +++++----- tutorial_data/master/last_update | 2 +- .../master/mpro_x0692/dials.integrate.log | 14 +++++++------- .../master/mpro_x0692/dials.scale.log | 6 +++--- .../master/mpro_x0692/dials.scale_cut.log | 2 +- .../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 | 2 +- .../master/thaumatin/dials.export.log | 2 +- .../master/thaumatin/dials.integrate.log | 18 +++++++++--------- 13 files changed, 52 insertions(+), 52 deletions(-) diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log index 5e5b788d..d7c0fb83 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 | 65.34 seconds | -| Extract time | 0.51 seconds | +| Read time | 62.63 seconds | +| Extract time | 0.50 seconds | | Pre-process time | 0.11 seconds | -| Process time | 27.15 seconds | +| Process time | 27.13 seconds | | Post-process time | 0.00 seconds | -| Total time | 93.36 seconds | +| Total time | 90.66 seconds | +-------------------+---------------+ ================================================================================ @@ -1702,12 +1702,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 60.56 seconds | -| Extract time | 2.46 seconds | +| Read time | 56.21 seconds | +| Extract time | 2.59 seconds | | Pre-process time | 0.44 seconds | -| Process time | 139.60 seconds | +| Process time | 139.33 seconds | | Post-process time | 0.00 seconds | -| Total time | 203.91 seconds | +| Total time | 199.57 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 59d5a981..7c91f54a 100644 --- a/tutorial_data/master/betalactamase/dials.scale.log +++ b/tutorial_data/master/betalactamase/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 3.43 +Time taken for refinement 3.46 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 0.96 +Time taken for refinement 0.98 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 3.44 +Time taken for refinement 3.54 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 1.09 +Time taken for refinement 1.12 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: 18.2006s +Total time taken: 18.3536s ================================================================================ diff --git a/tutorial_data/master/betalactamase/dials.scale_cut.log b/tutorial_data/master/betalactamase/dials.scale_cut.log index 05456eee..70b3cdca 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 0.97 +Time taken for refinement 0.96 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 0.64 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 2.29 +Time taken for refinement 2.28 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 1.09 +Time taken for refinement 1.08 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: 13.0459s +Total time taken: 12.9270s ================================================================================ diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update index 6ff97fb2..c400cfe0 100644 --- a/tutorial_data/master/last_update +++ b/tutorial_data/master/last_update @@ -1 +1 @@ -2024-W38 +2024-W39 diff --git a/tutorial_data/master/mpro_x0692/dials.integrate.log b/tutorial_data/master/mpro_x0692/dials.integrate.log index 2a2e391f..cefd356c 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 | 18.82 seconds | -| Extract time | 0.39 seconds | +| Read time | 18.11 seconds | +| Extract time | 0.56 seconds | | Pre-process time | 0.02 seconds | | Process time | 8.78 seconds | | Post-process time | 0.00 seconds | -| Total time | 28.09 seconds | +| Total time | 27.45 seconds | +-------------------+---------------+ ================================================================================ @@ -1084,12 +1084,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 22.73 seconds | -| Extract time | 6.60 seconds | +| Read time | 21.77 seconds | +| Extract time | 6.51 seconds | | Pre-process time | 0.27 seconds | -| Process time | 132.56 seconds | +| Process time | 132.37 seconds | | Post-process time | 0.00 seconds | -| Total time | 163.22 seconds | +| Total time | 161.92 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 21d6e9db..0cca6ff3 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale.log +++ b/tutorial_data/master/mpro_x0692/dials.scale.log @@ -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 3.05 +Time taken for refinement 3.03 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 4.24 +Time taken for refinement 4.13 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: 20.5151s +Total time taken: 20.3842s ================================================================================ diff --git a/tutorial_data/master/mpro_x0692/dials.scale_cut.log b/tutorial_data/master/mpro_x0692/dials.scale_cut.log index 83ee760a..7c547bd8 100644 --- a/tutorial_data/master/mpro_x0692/dials.scale_cut.log +++ b/tutorial_data/master/mpro_x0692/dials.scale_cut.log @@ -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: 8.6391s +Total time taken: 8.6748s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.merge.log b/tutorial_data/master/multi_crystal/dials.merge.log index 293c0012..300d6f29 100644 --- a/tutorial_data/master/multi_crystal/dials.merge.log +++ b/tutorial_data/master/multi_crystal/dials.merge.log @@ -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.1178-g65a4d2d46, run on 2024-09-28 at 08:19:27 BST (2024-09-28 at 07:19:27 GMT) +From DIALS 3.dev.1178-g65a4d2d46, run on 2024-10-05 at 08:19:26 BST (2024-10-05 at 07:19:26 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 079f24b6..e721c49e 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 26.58 +Time taken for refinement 27.34 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 2.83 +Time taken for refinement 2.91 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 14.09 +Time taken for refinement 14.53 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 3.43 +Time taken for refinement 3.50 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: 53.3766s +Total time taken: 55.1970s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_cut.log b/tutorial_data/master/multi_crystal/dials.scale_cut.log index d6564bd0..9ae399c8 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 1.53 +Time taken for refinement 1.54 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 1.14 +Time taken for refinement 1.15 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 10.59 +Time taken for refinement 10.76 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 3.43 +Time taken for refinement 3.50 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: 22.8591s +Total time taken: 23.1231s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_exclude.log b/tutorial_data/master/multi_crystal/dials.scale_exclude.log index 7dc2025a..b82a9f01 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_exclude.log +++ b/tutorial_data/master/multi_crystal/dials.scale_exclude.log @@ -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: 19.9037s +Total time taken: 19.8647s ================================================================================ diff --git a/tutorial_data/master/thaumatin/dials.export.log b/tutorial_data/master/thaumatin/dials.export.log index e5936361..304e0818 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.1178-g65a4d2d46, run on 2024-09-28 at 08:14:33 BST (2024-09-28 at 07:14:33 GMT) +From DIALS 3.dev.1178-g65a4d2d46, run on 2024-10-05 at 08:14:29 BST (2024-10-05 at 07:14:29 GMT) diff --git a/tutorial_data/master/thaumatin/dials.integrate.log b/tutorial_data/master/thaumatin/dials.integrate.log index 213c590a..2be6f67b 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 | 23.15 seconds | -| Extract time | 0.81 seconds | +| Read time | 23.59 seconds | +| Extract time | 0.86 seconds | | Pre-process time | 0.13 seconds | -| Process time | 30.26 seconds | +| Process time | 30.12 seconds | | Post-process time | 0.00 seconds | -| Total time | 54.41 seconds | +| Total time | 55.04 seconds | +-------------------+---------------+ ================================================================================ @@ -1022,12 +1022,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 27.34 seconds | -| Extract time | 3.14 seconds | -| Pre-process time | 0.47 seconds | -| Process time | 114.89 seconds | +| Read time | 26.60 seconds | +| Extract time | 3.37 seconds | +| Pre-process time | 0.49 seconds | +| Process time | 114.92 seconds | | Post-process time | 0.00 seconds | -| Total time | 147.11 seconds | +| Total time | 146.38 seconds | +-------------------+----------------+ Removing 40904 unintegrated reflections of 384161 total