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jºƒks")t‚q")Wq)W|j¼ƒd1ks3*t‚|jLƒd0}(|(|jLƒks[*t‚|j½d0ƒ|(|jLƒks€*t‚dS(¹NRtt 012345678tappends012345678 012345678t 0123456789i s 012345678 iiidiR R'tdefsabc deftatbcsa bct iFtziEiDs aiCs abtlinesta1ta2tb1tb2tlinetc1R’tsgtsgsgsgsgsgsgsgsgsgsgtnumberi tpgt pgpgpgpgpgtsymboltCitexerciseth2th1i{iis crystal_%dR”s project_%dR–iiZixR—RèsSTitle: exercise Space group symbol from file: sg Space group number from file: 123 Space group from matrices: P 4/m m m (No. 123) Point group symbol from file: pg Number of crystals: 3 Number of Miller indices: 0 History: h1 h2 Crystal 1: Name: crystal_0 Project: project_0 Id: 1 Unit cell: (10, 20, 20, 90, 90, 120) Number of datasets: 0 Crystal 2: Name: crystal_1 Project: project_1 Id: 2 Unit cell: (11, 20, 20, 90, 90, 120) Number of datasets: 0 Crystal 3: Name: crystal_2 Project: project_2 Id: 3 Unit cell: (12, 20, 20, 90, 90, 120) Number of datasets: 0 i iiiQiRiSi s dataset_%dR›saTitle: exercise Space group symbol from file: sg Space group number from file: 123 Space group from matrices: P 4/m m m (No. 123) Point group symbol from file: pg Number of crystals: 3 Number of Miller indices: 0 History: h1 h2 Crystal 1: Name: crystal_0 Project: project_0 Id: 1 Unit cell: (10, 20, 20, 90, 90, 120) Number of datasets: 5 Dataset 1: Name: dataset_0 Id: 1 Wavelength: 10 Number of columns: 0 Dataset 2: Name: dataset_1 Id: 2 Wavelength: 9 Number of columns: 0 Dataset 3: Name: dataset_2 Id: 3 Wavelength: 8 Number of columns: 0 Dataset 4: Name: dataset_3 Id: 4 Wavelength: 7 Number of columns: 0 Dataset 5: Name: dataset_4 Id: 5 Wavelength: 6 Number of columns: 0 Crystal 2: Name: crystal_1 Project: project_1 Id: 2 Unit cell: (11, 20, 20, 90, 90, 120) Number of datasets: 4 Dataset 1: Name: dataset_0 Id: 6 Wavelength: 10 Number of columns: 0 Dataset 2: Name: dataset_1 Id: 7 Wavelength: 9 Number of columns: 0 Dataset 3: Name: dataset_2 Id: 8 Wavelength: 8 Number of columns: 0 Dataset 4: Name: dataset_3 Id: 9 Wavelength: 7 Number of columns: 0 Crystal 3: Name: crystal_2 Project: project_2 Id: 3 Unit cell: (12, 20, 20, 90, 90, 120) Number of datasets: 3 Dataset 1: Name: dataset_0 Id: 10 Wavelength: 10 Number of columns: 0 Dataset 2: Name: dataset_1 Id: 11 Wavelength: 9 Number of columns: 0 Dataset 3: Name: dataset_2 Id: 12 Wavelength: 8 Number of columns: 0 t dataset_0R+t dataset_xt dataset_1s[mtz::dataset::set_name(new_name="dataset_1"): new_name is used already for another dataset.s column_%dsFB?RžR‹s¡ Title: exercise Space group symbol from file: sg Space group number from file: 123 Space group from matrices: P 4/m m m (No. 123) Point group symbol from file: pg Number of crystals: 3 Number of Miller indices: 0 History: h1 h2 Crystal 1: Name: crystal_0 Project: project_0 Id: 1 Unit cell: (10, 20, 20, 90, 90, 120) Number of datasets: 5 Dataset 1: Name: dataset_0 Id: 1 Wavelength: 10 Number of columns: 1 label #valid %valid min max type column_0 0 0.00% None None F: amplitude Dataset 2: Name: dataset_1 Id: 2 Wavelength: 9 Number of columns: 2 label #valid %valid min max type column_1 0 0.00% None None ?: *** UNDEFINED column type *** column_2 0 0.00% None None F: amplitude Dataset 3: Name: dataset_2 Id: 3 Wavelength: 8 Number of columns: 3 label #valid %valid min max type column_3 0 0.00% None None B: BATCH number column_4 0 0.00% None None ?: *** UNDEFINED column type *** column_5 0 0.00% None None F: amplitude Dataset 4: Name: dataset_3 Id: 4 Wavelength: 7 Number of columns: 1 label #valid %valid min max type column_6 0 0.00% None None F: amplitude Dataset 5: Name: dataset_4 Id: 5 Wavelength: 6 Number of columns: 2 label #valid %valid min max type column_7 0 0.00% None None ?: *** UNDEFINED column type *** column_8 0 0.00% None None F: amplitude Crystal 2: Name: crystal_1 Project: project_1 Id: 2 Unit cell: (11, 20, 20, 90, 90, 120) Number of datasets: 4 Dataset 1: Name: dataset_0 Id: 6 Wavelength: 10 Number of columns: 2 label #valid %valid min max type column_9 0 0.00% None None B: BATCH number column_10 0 0.00% None None ?: *** UNDEFINED column type *** Dataset 2: Name: dataset_1 Id: 7 Wavelength: 9 Number of columns: 3 label #valid %valid min max type column_11 0 0.00% None None F: amplitude column_12 0 0.00% None None B: BATCH number column_13 0 0.00% None None ?: *** UNDEFINED column type *** Dataset 3: Name: dataset_2 Id: 8 Wavelength: 8 Number of columns: 1 label #valid %valid min max type column_14 0 0.00% None None ?: *** UNDEFINED column type *** Dataset 4: Name: dataset_3 Id: 9 Wavelength: 7 Number of columns: 2 label #valid %valid min max type column_15 0 0.00% None None B: BATCH number column_16 0 0.00% None None ?: *** UNDEFINED column type *** Crystal 3: Name: crystal_2 Project: project_2 Id: 3 Unit cell: (12, 20, 20, 90, 90, 120) Number of datasets: 3 Dataset 1: Name: dataset_0 Id: 10 Wavelength: 10 Number of columns: 3 label #valid %valid min max type column_17 0 0.00% None None ?: *** UNDEFINED column type *** column_18 0 0.00% None None F: amplitude column_19 0 0.00% None None B: BATCH number Dataset 2: Name: dataset_1 Id: 11 Wavelength: 9 Number of columns: 1 label #valid %valid min max type column_20 0 0.00% None None B: BATCH number Dataset 3: Name: dataset_2 Id: 12 Wavelength: 8 Number of columns: 2 label #valid %valid min max type column_21 0 0.00% None None F: amplitude column_22 0 0.00% None None B: BATCH number iÐib iˆt crystal_1sa,b,cR(sLmtz::dataset::add_column(label="a,b,c", ...): label must not include commas.tHKLtFtmiller_indicesiRÄitSigFtQRSRbRcRêitSigIis9Title: exercise Space group symbol from file: sg Space group number from file: 123 Space group from matrices: P 4/m m m (No. 123) Point group symbol from file: pg Number of crystals: 2 Number of Miller indices: 4 Resolution range: 2.67261 1.41421 History: Crystal 1: Name: HKL_base Project: HKL_base Id: 0 Unit cell: (10, 10, 10, 90, 90, 90) Number of datasets: 1 Dataset 1: Name: HKL_base Id: 0 Wavelength: 0 Number of columns: 0 Crystal 2: Name: crystal_1 Project: crystal_1 Id: 1 Unit cell: (10, 10, 10, 90, 90, 90) Number of datasets: 1 Dataset 1: Name: crystal_1 Id: 1 Wavelength: 0 Number of columns: 7 label #valid %valid min max type H 4 100.00% 1.00 3.00 H: index h,k,l K 4 100.00% 2.00 4.00 H: index h,k,l L 4 100.00% 3.00 5.00 H: index h,k,l F 3 75.00% 10.00 30.00 F: amplitude SigF 3 75.00% 1.00 3.00 Q: standard deviation I 3 75.00% 11.00 31.00 F: amplitude SigI 3 75.00% 4.00 6.00 Q: standard deviation sColumn data: ------------------------------------------------------------------------------- F SigF I SigI 1 2 3 10 1 21 5 2 3 4 20 2 None None 3 4 5 30 3 31 6 2 3 5 None None 11 4 ------------------------------------------------------------------------------- Rstmp_iotbx_mtz_ext.mtzs9Title: exercise Space group symbol from file: sg Space group number from file: 123 Space group from matrices: P 4/m m m (No. 123) Point group symbol from file: pg Number of crystals: 2 Number of Miller indices: 4 Resolution range: 2.67261 1.41421 History: Crystal 1: Name: HKL_base Project: HKL_base Id: 0 Unit cell: (10, 10, 10, 90, 90, 90) Number of datasets: 1 Dataset 1: Name: HKL_base Id: 0 Wavelength: 0 Number of columns: 0 Crystal 2: Name: crystal_1 Project: crystal_1 Id: 2 Unit cell: (10, 10, 10, 90, 90, 90) Number of datasets: 1 Dataset 1: Name: crystal_1 Id: 1 Wavelength: 0 Number of columns: 7 label #valid %valid min max type H 4 100.00% 1.00 3.00 H: index h,k,l K 4 100.00% 2.00 4.00 H: index h,k,l L 4 100.00% 3.00 5.00 H: index h,k,l F 3 75.00% 10.00 30.00 F: amplitude SigF 3 75.00% 1.00 3.00 Q: standard deviation I 3 75.00% 11.00 31.00 F: amplitude SigI 3 75.00% 4.00 6.00 Q: standard deviation iÿÿÿÿiüÿÿÿiýÿÿÿiûÿÿÿR@g$@g4@g>@gð¿Råi R²g@g"@g@g@ig @g@gRvt thresholdgà?ictvalues Hello MTZtwhattevers this_is.....tthis_isiiiiii"ii&ii>iAiGiJiHiKiIiLiMiNiTiViUiWi^srbatch number: 4 batch title: Hello MTZHello MTZHello MTZHello MTZHello MTZHello MTZHello MTZHello M names of the three axes: ['what', 'ever', 'this_is'] type of orientation block: 82 refinement flags for cell: [3, 4, 5, 6, 7, 8] number of phixyz used (0, 1, or 2): 83 reciprocal axis closest to rotation axis: 84 crystal number: 85 mosaicity model: 0 = isotropic, 1 = anisotropic: 86 type of data: 2D (1), 3D (2), or Laue (3): 87 goniostat scan axis number: 88 number of batch scales & Bfactors (0 if unset): 89 number of goniostat axes: 90 flag for type of beam info: 91 0: for alambd, delamb; 1: also delcor, divhd, divvd number of detectors (current maximum 2): 2 dataset id: 93 cell dimensions: [18.0, 19.0, 20.0, 21.0, 22.0, 23.0] orientation matrix U: [16.0, 17.0, 18.0, 19.0, 20.0, 21.0, 22.0, 23.0, 24.0] in Fortranic order, i.e. U(1,1), U(2,1) ... missetting angles at beginning and end of oscillation: [28.0, 29.0, 30.0, 31.0, 32.0, 33.0] mosaicity: [26.0, 27.0, 28.0, 29.0, 30.0, 31.0, 32.0, 33.0, 34.0, 35.0, 36.0, 37.0] datum values of goniostat axes: [26.0, 27.0, 28.0] start of phi relative to datum: 94.0 end of phi relative to datum: 95.0 rotation axis in lab frame: [62.0, 63.0, 64.0] start time: 96.0 stop time: 97.0 batch scale: 98.0 batch temperature factor: 99.0 sd bscale: 100.0 sd bbfac: 101.0 phi range: 102.0 vectors ("Cambridge" laboratory axes) defining ngonax goniostat axes: vector 1: [71.0, 72.0, 73.0] vector 2: [72.0, 73.0, 74.0] vector 3: [73.0, 74.0, 75.0] idealised source vector: [74.0, 75.0, 76.0] source vector: [75.0, 76.0, 77.0] wavelength (A): 103.0 dispersion (deltalambda / lambda): 104.0 correlated component: 105.0 horizontal beam divergence: 106.0 vertical beam divergence: 107.0 xtal to detector distance: [84.0, 85.0] detector tilt angle: [85.0, 86.0] min & max values of detector coords (pixels): [86.0, 87.0, 88.0, 89.0, 90.0, 91.0, 92.0, 93.0] s012345678 012345678 (i i i iZiZiZ(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iii(iiÿÿÿÿi(iüÿÿÿiiýÿÿÿ(iiýÿÿÿi(iûÿÿÿiiýÿÿÿ(ii(¾R R RRt set_titleRtRR³t add_historyRt 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