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Xdscc12: Difference between revisions
→Example output with explanation
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== Example output with explanation == | == Example output with explanation == | ||
xdscc12 KD 2020-12-9. Academic use only; no redistribution. -h option shows options. | |||
Please cite Assmann, G., Brehm, W., Diederichs, K. (2016) J.Appl.Cryst. 49, 1021-1028 | |||
running 'xdscc12 temp.ahkl' on 20220413 at 12:13:53 +0200 | |||
no option -w found, therefore statistics are weighted by sigma values | |||
no option -z found, therefore delta-CC1/2 values are Fisher-transformed | |||
reflection file is temp.ahkl | |||
!SPACE_GROUP_NUMBER= 19 | |||
!UNIT_CELL_CONSTANTS= 38.30 79.10 79.10 90.000 90.000 90.000 | |||
# of datasets= 20 | |||
# obs (w/o misfits), unique, misfits = 51918 20213 0 | |||
max and min resolution of data in file = 39.55000 1.801329 | |||
data between 39.55000 and 1.801329 A will be used | |||
10 resolution shells (for lines starting with b,c,e,f,r,s): | |||
5.644 4.011 3.281 2.844 2.545 2.324 2.152 2.013 1.899 1.801 | |||
overall CC1/2: 83.328 nref= 14986 (but the overall CC1/2 is meaningless!) | |||
<CC1/2>: 44.468 (frequency-weighted average of CC1/2 in resolution shells) | |||
CC1/2 in resolution shells: | |||
91.4 81.0 72.0 68.4 42.1 41.4 32.4 29.0 33.2 28.2 | |||
CC* in resolution shells: | |||
97.7 94.6 91.5 90.1 77.0 76.5 70.0 67.0 70.6 66.3 | |||
frequency, i.e. number of unique reflections in resolution shells: | |||
493 887 1134 1345 1501 1649 1808 1921 2061 2187 | |||
headings for lines starting with a,b,c: | |||
a: <CC1/2> of each dataset: | |||
a: reflections of this dataset only reflections of all datasets | |||
a: set nref with without delta nref with without delta | |||
b: delta-CC1/2 in resolution shells | |||
c: # reflections for delta-CC1/2 | |||
a 1 1241 61.936 42.634 26.227 14470 44.075 42.523 1.910 | |||
b 61.432 27.680 8.094 2.942 41.231 44.296 26.090 10.996 30.482 30.456 | |||
c 47 73 85 110 135 137 146 170 164 174 | |||
a 2 1565 43.941 34.156 11.512 14350 44.978 44.104 1.091 | |||
b 36.910 -5.982 -1.113 58.592 46.243 -24.157 -.234 20.068 11.307 -3.709 | |||
c 49 90 126 134 158 168 196 203 216 225 | |||
a 3 1754 39.551 29.634 11.233 14478 43.683 42.374 1.606 | |||
b 13.559 11.752 17.587 17.093 16.730 19.779 3.638 20.348 6.182 4.113 | |||
c 43 107 131 160 175 198 218 230 246 246 | |||
a 4 1468 41.694 25.840 17.768 14382 44.801 43.256 1.917 | |||
b -9.445 36.760 36.335 15.954 2.951 20.264 21.375 19.554 2.513 35.809 | |||
c 30 93 99 115 164 174 202 220 188 183 | |||
a 5 1412 41.785 39.193 3.100 14292 45.561 45.291 0.340 | |||
b 21.421 1.775 7.645 1.361 6.005 22.513 11.859 -16.883 .973 -2.353 | |||
c 41 68 82 111 144 173 176 190 210 217 | |||
a 6 1363 49.626 42.827 8.634 14293 44.938 44.354 0.728 | |||
b 32.175 53.390 25.822 21.623 -42.441 27.299 7.214 12.080 6.573 15.115 | |||
c 43 84 99 120 147 161 173 183 166 187 | |||
a 7 1686 48.062 37.817 12.521 14407 43.991 42.971 1.258 | |||
b 11.830 -4.851 11.505 15.574 67.688 20.009 5.129 -7.014 8.766 1.024 | |||
c 59 117 133 153 142 179 183 243 252 225 | |||
a 8 1795 46.357 34.049 14.614 14433 44.757 43.282 1.829 | |||
b 14.234 6.729 13.626 19.758 7.065 16.373 21.204 11.431 18.082 15.739 | |||
c 57 103 137 183 168 202 205 240 237 263 | |||
a 9 1483 50.778 46.558 5.526 14363 44.923 44.479 0.554 | |||
b 40.845 .431 30.046 -7.049 -1.607 -2.724 -9.486 -.902 20.019 27.538 | |||
c 46 88 119 135 154 161 193 192 203 192 | |||
a 10 1332 38.220 34.823 3.918 14506 43.988 43.550 0.541 | |||
b 33.078 34.752 9.425 25.010 -2.922 -14.118 14.600 12.844 1.512 -8.735 | |||
c 51 77 93 118 123 154 166 172 181 197 | |||
a 11 1477 45.163 38.543 8.015 14361 45.415 44.577 1.051 | |||
b 9.914 8.880 2.467 18.150 5.381 11.874 4.743 29.698 14.834 -17.211 | |||
c 65 82 111 133 115 159 174 202 220 216 | |||
a 12 1654 45.251 30.457 17.159 14409 44.363 42.437 2.373 | |||
b 28.681 6.430 -40.284 36.914 30.008 47.293 29.607 9.512 -1.455 21.488 | |||
c 53 109 116 142 154 177 196 229 235 243 | |||
a 13 1422 51.281 36.632 18.036 14302 44.261 42.742 1.872 | |||
b 23.460 4.559 43.871 13.497 28.091 35.298 -1.493 17.764 17.226 19.655 | |||
c 38 73 101 123 153 153 169 192 224 196 | |||
a 14 1668 51.749 49.607 2.882 14441 44.642 44.527 0.145 | |||
b 5.096 37.325 5.515 16.257 21.437 -7.901 14.955 4.960 -15.485 -2.206 | |||
c 52 115 121 161 172 177 201 205 223 241 | |||
a 15 1369 46.667 38.742 9.674 14263 44.480 43.770 0.882 | |||
b -22.140 29.901 48.902 -7.002 26.620 .483 8.071 13.097 11.535 -5.181 | |||
c 56 92 105 115 116 138 151 177 196 223 | |||
a 16 1257 33.100 23.275 10.645 14291 44.849 43.826 1.273 | |||
b -14.293 -.418 44.139 -1.828 30.203 21.053 5.098 22.834 -4.129 -.948 | |||
c 34 60 57 120 133 127 159 188 199 180 | |||
a 17 1370 42.421 39.259 3.794 14264 44.877 44.550 0.409 | |||
b 30.851 -17.854 11.508 12.578 -18.416 2.277 20.934 12.146 -.761 .881 | |||
c 33 72 106 131 134 151 157 189 197 200 | |||
a 18 1269 45.248 26.342 21.465 14302 43.295 41.438 2.264 | |||
b 23.189 2.571 31.364 37.883 60.830 25.784 13.345 33.459 -3.441 5.251 | |||
c 45 101 97 111 127 143 144 164 168 169 | |||
a 19 1644 43.200 43.114 0.105 14365 45.169 45.113 0.071 | |||
b 23.714 13.389 29.752 38.784 -16.069 6.952 10.177 9.560 -19.196 -16.013 | |||
c 56 87 132 138 168 179 183 215 236 250 | |||
a 20 1615 54.027 42.202 15.317 14366 45.818 44.496 1.661 | |||
b 20.068 20.724 30.458 21.475 33.352 28.157 5.646 16.916 9.398 8.795 | |||
c 52 87 131 149 156 181 195 200 230 234 | |||
------------------------------------------------------------- | |||
overall CC1/2ano: -25.548 nref= 2668 (but the overall value is meaningless!) | |||
<CC1/2ano> : -21.370 (frequency-weighted average of CC1/2ano in resolution shells) | |||
CC1/2ano in resolution shells: | |||
-75.0 -1.7 -30.1 -41.3 -38.8 -20.1 -18.2 -8.6 -17.7 -9.6 | |||
frequency i.e. number of unique Friedel pairs: | |||
73 140 168 241 262 320 319 351 397 397 | |||
headings for lines starting with d,e,f: | |||
d: <CC1/2ano> of each dataset: | |||
d: reflections of this dataset only reflections of all datasets | |||
d: set nref with without delta nref with without delta | |||
e: delta-CC1/2ano in resolution shells | |||
f: # reflections for delta-CC1/2ano | |||
d 1 190 -30.590 -20.348 -10.922 2233 -17.969 -17.817 -0.157 | |||
e -42.962 -6.341 4.502 -41.515 -76.721 -36.825 43.947 19.535 21.803 -23.853 | |||
f 11 12 9 14 17 28 26 22 26 25 | |||
d 2 234 -16.480 -16.515 0.036 2336 -26.125 -26.132 0.008 | |||
e -3.116 -2.078 -3.249 -23.820 6.424 9.198 -3.791 1.123 6.966 -4.309 | |||
f 5 12 16 12 35 30 40 24 29 31 | |||
d 3 343 -40.435 -31.820 -9.887 2245 -22.659 -19.640 -3.160 | |||
e -1.713 12.234 -11.942 -63.179 5.125 -4.423 15.291 -30.082 .859 3.714 | |||
f 7 16 27 33 42 45 38 54 43 38 | |||
d 4 250 -32.340 -29.274 -3.387 2385 -19.104 -18.426 -0.702 | |||
e 22.408 37.540 12.328 -13.456 -2.729 1.911 -36.173 3.026 -6.757 12.916 | |||
f 3 13 12 25 39 42 41 30 23 22 | |||
d 5 179 -22.995 -24.947 2.070 2417 -26.768 -27.230 0.499 | |||
e 36.142 13.527 -10.456 -7.251 13.331 -.923 27.239 -4.208 -9.635 -10.625 | |||
f 5 4 7 6 19 22 29 30 23 34 | |||
d 6 188 -10.090 -13.603 3.562 2412 -21.564 -21.759 0.205 | |||
e -43.278 1.987 48.529 -2.536 35.294 -14.994 21.066 -6.607 -.446 -8.161 | |||
f 5 9 8 10 21 28 25 30 27 25 | |||
d 7 292 -34.206 -35.887 1.915 2316 -26.435 -26.723 0.309 | |||
e -19.814 34.972 .715 48.559 -11.683 -4.391 -14.145 5.337 -3.722 2.527 | |||
f 12 15 16 23 31 43 28 46 45 33 | |||
d 8 305 -6.575 -7.745 1.176 2353 -19.132 -19.241 0.113 | |||
e -7.804 -5.876 -10.001 4.878 -37.785 8.976 14.698 -4.716 9.080 11.786 | |||
f 11 17 17 26 28 45 34 38 42 47 | |||
d 9 283 -35.313 -32.348 -3.347 2398 -20.019 -19.463 -0.578 | |||
e -90.495 31.505 6.592 -45.999 -7.955 -11.621 6.013 -6.399 18.725 2.816 | |||
f 7 16 14 23 31 32 39 37 52 32 | |||
d 10 228 -31.230 -36.231 5.639 2184 -20.991 -21.921 0.975 | |||
e -10.975 26.119 -31.629 9.944 10.170 24.916 -19.125 25.874 -12.123 -.504 | |||
f 6 23 12 16 17 32 31 33 27 31 | |||
d 11 204 -25.646 -21.039 -4.870 2344 -26.292 -25.997 -0.317 | |||
e 8.152 1.052 -8.483 4.821 5.281 -.012 -33.636 6.064 -12.304 -7.890 | |||
f 13 11 16 14 19 25 24 28 26 28 | |||
d 12 314 -20.795 -27.734 7.363 2299 -21.005 -22.984 2.080 | |||
e -53.587 19.115 79.436 41.903 -3.288 4.497 22.135 12.845 -21.183 -1.646 | |||
f 4 15 16 27 34 37 34 46 54 47 | |||
d 13 233 -6.551 -6.622 0.071 2411 -21.747 -22.084 0.354 | |||
e 7.268 -17.245 31.471 30.207 .209 7.647 5.126 -61.071 16.081 14.792 | |||
f 4 11 15 20 20 34 38 34 27 30 | |||
d 14 321 -39.745 -43.950 5.095 2335 -21.004 -21.556 0.578 | |||
e 6.661 20.182 -13.578 -14.964 .663 20.951 -5.357 11.106 6.979 4.542 | |||
f 13 26 24 29 37 30 31 33 48 50 | |||
d 15 211 -25.574 -27.428 1.993 2451 -21.107 -22.106 1.049 | |||
e 9.034 24.046 51.709 10.903 25.126 -31.105 -39.654 -43.178 6.990 15.268 | |||
f 9 18 23 17 21 28 15 22 28 30 | |||
d 16 164 -28.372 -24.930 -3.704 2381 -18.839 -18.689 -0.156 | |||
e 20.336 23.610 -96.956 -10.020 7.356 1.404 14.821 -20.025 -4.886 -17.264 | |||
f 2 6 2 9 17 20 33 24 20 31 | |||
d 17 218 -13.441 -3.184 -10.302 2460 -20.794 -19.807 -1.029 | |||
e -13.966 -12.793 5.985 10.830 -5.428 -23.834 17.910 -9.981 -25.620 -22.550 | |||
f 2 13 11 19 16 22 26 38 34 37 | |||
d 18 136 -32.513 -31.586 -1.034 2379 -21.312 -21.014 -0.312 | |||
e 55.859 17.851 -8.273 -57.797 -68.191 27.216 15.219 15.258 -14.424 -10.376 | |||
f 4 14 12 16 14 19 18 13 16 10 | |||
d 19 295 -26.211 -37.786 12.848 2289 -19.913 -21.583 1.745 | |||
e -3.719 -15.248 39.777 -13.377 11.415 8.559 -15.482 8.791 25.058 49.701 | |||
f 8 13 17 33 30 35 40 38 38 43 | |||
d 20 309 -33.133 -33.400 0.300 2351 -21.683 -22.124 0.463 | |||
e -30.012 13.423 -2.376 15.330 -16.239 -2.850 -9.170 5.549 10.005 1.910 | |||
f 9 9 15 32 33 36 40 48 48 39 | |||
best delta-CC1/2_only= 26.22747 | |||
median of delta-cc1/2 ("only" i.e. 6th col of "a" lines) = 10.93907 | |||
noise= (MAD, median absolute deviation) from this median = 5.816339 | |||
median of delta-cc1/2 ("all" i.e. 10th col of "a" lines) = 1.174427 | |||
noise= (MAD, median absolute deviation) from this median = 0.6438574 | |||
median of delta-cc1/2-ano ("only" i.e. 6th col of "d" lines) = 0.1854570 | |||
noise= (MAD, median absolute deviation) from this median = 3.552712 | |||
median of delta-cc1/2-ano ("all" i.e. 10th col of "d" lines) = 0.1588948 | |||
noise= (MAD, median absolute deviation) from this median = 0.4448406 | |||
Wrote a commented XSCALE.INP.rename_me that is sorted on delta-CC1/2 "only" | |||
You may edit that file, or e.g. add lines after each INPUT_FILE line with sed '/INPUT_FILE/a INCLUDE_RESOLUTION_RANGE=99 3' | |||
normal termination | |||
== Correlation against a reference data set (-r <reference> option) == | == Correlation against a reference data set (-r <reference> option) == | ||