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Dear BB,
I have a problem importing ASCII data into CCP4. I have data in p212121 and
for some reason (long explanation omitted) my centric phases are not precisely
0/90/270/360. When I import them (using the GUI) they are assigned their
"complement" (see below for examples) all others are imported as they are.
While I'm aware that "my" phases are not correct, importing should not touch
my data (except, perhaps, put it in the right asymmetric unit) and the phases I
get out are obviously "less correct" than the ones I put in. Does anybody have
an idea what's going on there?
Thanks,
Jens
As you can see, imported and original phases add up to 0/90/180 for centric
reflections, the beginning of non centrics is also shown to show that they are
not modified.
ORIGINAL | IMPORTED
_________________________________L______________________________
4 0 0 46817.72 179.26 | 4 0 0 46817.72 180.74
6 0 0 10194.89 0.29 | 6 0 0 10194.89 359.71
8 0 0 9551.15 181.32 | 8 0 0 9551.15 178.68
10 0 0 13457.45 357.64 | 10 0 0 13457.45 2.36
1 1 0 4983.23 269.39 | 1 1 0 4983.23 270.61
2 1 0 1554.06 357.36 | 2 1 0 1554.06 2.64
3 1 0 12023.17 268.61 | 3 1 0 12023.17 271.39
4 1 0 17250.62 165.82 | 4 1 0 17250.62 194.18
5 1 0 7312.37 108.79 | 5 1 0 7312.37 71.21
6 1 0 23058.85 2.66 | 6 1 0 23058.85 357.34
7 1 0 8199.65 94.46 | 7 1 0 8199.65 85.54
8 1 0 20754.58 179.90 | 8 1 0 20754.58 180.10
9 1 0 422.49 105.93 | 9 1 0 422.49 74.07
10 1 0 14328.77 1.06 | 10 1 0 14328.77 358.94
11 1 0 10313.18 268.59 | 11 1 0 10313.18 271.41
1 2 0 181.23 112.18 | 1 2 0 181.23 67.82
2 2 0 1974.14 182.37 | 2 2 0 1974.14 177.63
3 2 0 28723.73 271.49 | 3 2 0 28723.73 268.51
4 2 0 21174.80 194.91 | 4 2 0 21174.80 165.09
5 2 0 21998.49 271.19 | 5 2 0 21998.49 268.81
6 2 0 10965.81 181.91 | 6 2 0 10965.81 178.09
7 2 0 4328.60 269.93 | 7 2 0 4328.60 270.07
8 2 0 9666.67 180.96 | 8 2 0 9666.67 179.04
9 2 0 580.10 141.09 | 9 2 0 580.10 38.91
10 2 0 9556.35 359.03 | 10 2 0 9556.35 0.97
11 2 0 18103.66 90.78 | 11 2 0 18103.66 89.22
1 3 0 2037.29 83.24 | 1 3 0 2037.29 96.76
2 3 0 11339.45 359.06 | 2 3 0 11339.45 0.94
3 3 0 16292.92 274.59 | 3 3 0 16292.92 265.41
4 3 0 13852.85 356.17 | 4 3 0 13852.85 3.83
5 3 0 4525.80 33.88 | 5 3 0 4525.80 146.12
6 3 0 1100.17 190.15 | 6 3 0 1100.17 169.85
7 3 0 3696.37 89.70 | 7 3 0 3696.37 90.30
8 3 0 27594.71 180.29 | 8 3 0 27594.71 179.71
9 3 0 23483.92 271.13 | 9 3 0 23483.92 268.87
10 3 0 14616.83 359.40 | 10 3 0 14616.83 0.60
11 3 0 11369.14 89.16 | 11 3 0 11369.14 90.84
2 4 0 15292.71 180.42 | 2 4 0 15292.71 179.58
3 4 0 7591.94 94.08 | 3 4 0 7591.94 85.92
4 4 0 23086.00 359.71 | 4 4 0 23086.00 0.29
5 4 0 9455.60 97.62 | 5 4 0 9455.60 82.38
6 4 0 5848.30 151.20 | 6 4 0 5848.30 208.80
7 4 0 6046.02 264.52 | 7 4 0 6046.02 275.48
8 4 0 14269.88 0.99 | 8 4 0 14269.88 359.01
9 4 0 12306.27 269.91 | 9 4 0 12306.27 270.09
10 4 0 13703.95 0.42 | 10 4 0 13703.95 359.58
11 4 0 13562.27 268.79 | 11 4 0 13562.27 271.21
2 5 0 32295.24 359.86 | 2 5 0 32295.24 0.14
3 5 0 26866.61 95.86 | 3 5 0 26866.61 84.14
4 5 0 11657.33 218.80 | 4 5 0 11657.33 141.20
5 5 0 16958.23 253.62 | 5 5 0 16958.23 286.38
6 5 0 5765.22 350.19 | 6 5 0 5765.22 9.81
7 5 0 10876.91 270.59 | 7 5 0 10876.91 269.41
8 5 0 5431.45 183.89 | 8 5 0 5431.45 176.11
9 5 0 18807.49 90.02 | 9 5 0 18807.49 89.98
10 5 0 8384.49 358.61 | 10 5 0 8384.49 1.39
11 5 0 16769.15 270.09 | 11 5 0 16769.15 269.91
2 6 0 2595.67 183.63 | 2 6 0 2595.67 176.37
3 6 0 17154.29 89.17 | 3 6 0 17154.29 90.83
4 6 0 4532.87 130.39 | 4 6 0 4532.87 229.61
5 6 0 12795.65 70.98 | 5 6 0 12795.65 109.02
6 6 0 16225.46 4.64 | 6 6 0 16225.46 355.36
7 6 0 4169.95 87.57 | 7 6 0 4169.95 92.43
8 6 0 14357.31 1.92 | 8 6 0 14357.31 358.08
9 6 0 2132.26 219.75 | 9 6 0 2132.26 320.25
10 6 0 10686.31 180.00 | 10 6 0 10686.31 180.00
11 6 0 13236.31 89.04 | 11 6 0 13236.31 90.96
2 7 0 12325.69 179.16 | 2 7 0 12325.69 180.84
3 7 0 13987.66 265.49 | 3 7 0 13987.66 274.51
4 7 0 19532.30 7.15 | 4 7 0 19532.30 352.85
5 7 0 357.63 152.88 | 5 7 0 357.63 27.12
6 7 0 11005.29 175.99 | 6 7 0 11005.29 184.01
7 7 0 10703.01 89.91 | 7 7 0 10703.01 90.09
8 7 0 2352.78 185.40 | 8 7 0 2352.78 174.60
9 7 0 16700.45 89.30 | 9 7 0 16700.45 90.70
10 7 0 13793.60 179.62 | 10 7 0 13793.60 180.38
2 8 0 11739.66 179.36 | 2 8 0 11739.66 180.64
3 8 0 19774.10 273.03 | 3 8 0 19774.10 266.97
4 8 0 10776.00 355.04 | 4 8 0 10776.00 4.96
5 8 0 22152.00 87.39 | 5 8 0 22152.00 92.61
6 8 0 13245.61 355.42 | 6 8 0 13245.61 4.58
7 8 0 6074.05 272.80 | 7 8 0 6074.05 267.20
8 8 0 2946.15 166.85 | 8 8 0 2946.15 193.15
9 8 0 3816.59 87.83 | 9 8 0 3816.59 92.17
10 8 0 12213.82 179.49 | 10 8 0 12213.82 180.51
3 9 0 12527.73 271.32 | 3 9 0 12527.73 268.68
4 9 0 12838.79 358.80 | 4 9 0 12838.79 1.20
5 9 0 6260.80 87.36 | 5 9 0 6260.80 92.64
6 9 0 10132.85 181.05 | 6 9 0 10132.85 178.95
7 9 0 22664.55 269.97 | 7 9 0 22664.55 270.03
8 9 0 4275.36 337.13 | 8 9 0 4275.36 22.87
9 9 0 8168.19 270.26 | 9 9 0 8168.19 269.74
10 9 0 10814.96 359.81 | 10 9 0 10814.96 0.19
3 10 0 11934.76 269.12 | 3 10 0 11934.76 270.88
4 10 0 4688.57 199.34 | 4 10 0 4688.57 160.66
5 10 0 17910.40 90.31 | 5 10 0 17910.40 89.69
6 10 0 13794.76 3.84 | 6 10 0 13794.76 356.16
7 10 0 8949.93 90.37 | 7 10 0 8949.93 89.63
8 10 0 11040.87 179.87 | 8 10 0 11040.87 180.13
9 10 0 16561.89 89.37 | 9 10 0 16561.89 90.63
10 10 0 7593.54 181.09 | 10 10 0 7593.54 178.91
3 11 0 3397.25 91.05 | 3 11 0 3397.25 88.95
4 11 0 15598.09 359.00 | 4 11 0 15598.09 1.00
5 11 0 7407.09 92.59 | 5 11 0 7407.09 87.41
6 11 0 5854.41 180.21 | 6 11 0 5854.41 179.79
7 11 0 4842.94 269.61 | 7 11 0 4842.94 270.39
8 11 0 33363.73 359.54 | 8 11 0 33363.73 0.46
9 11 0 7545.83 91.22 | 9 11 0 7545.83 88.78
3 12 0 6778.37 93.42 | 3 12 0 6778.37 86.58
4 12 0 13071.01 178.19 | 4 12 0 13071.01 181.81
5 12 0 2973.31 87.39 | 5 12 0 2973.31 92.61
6 12 0 4855.94 359.05 | 6 12 0 4855.94 0.95
7 12 0 4781.71 278.64 | 7 12 0 4781.71 261.36
8 12 0 3111.26 2.60 | 8 12 0 3111.26 357.40
9 12 0 13815.52 90.29 | 9 12 0 13815.52 89.71
4 13 0 7899.61 179.25 | 4 13 0 7899.61 180.75
5 13 0 8640.18 89.86 | 5 13 0 8640.18 90.14
6 13 0 13083.70 179.64 | 6 13 0 13083.70 180.36
7 13 0 18000.19 269.93 | 7 13 0 18000.19 270.07
8 13 0 5819.05 359.71 | 8 13 0 5819.05 0.29
4 14 0 22428.41 180.30 | 4 14 0 22428.41 179.70
5 14 0 5576.97 90.59 | 5 14 0 5576.97 89.41
6 14 0 11954.86 358.41 | 6 14 0 11954.86 1.59
7 14 0 10710.50 89.67 | 7 14 0 10710.50 90.33
8 14 0 2909.13 337.25 | 8 14 0 2909.13 22.75
4 15 0 16853.54 359.87 | 4 15 0 16853.54 0.13
5 15 0 7058.56 271.37 | 5 15 0 7058.56 268.63
6 15 0 11610.23 359.81 | 6 15 0 11610.23 0.19
7 15 0 10477.01 89.79 | 7 15 0 10477.01 90.21
4 16 0 16386.78 180.00 | 4 16 0 16386.78 180.00
5 16 0 3937.46 269.15 | 5 16 0 3937.46 270.85
6 16 0 4670.14 179.10 | 6 16 0 4670.14 180.90
4 17 0 2211.33 0.56 | 4 17 0 2211.33 359.44
5 17 0 13989.05 90.18 | 5 17 0 13989.05 89.82
6 17 0 8852.85 179.82 | 6 17 0 8852.85 180.18
5 18 0 6463.27 89.55 | 5 18 0 6463.27 90.45
1 0 1 316.17 108.64 | 1 0 1 316.17 71.36
2 0 1 1607.26 89.73 | 2 0 1 1607.26 90.27
3 0 1 34988.91 269.35 | 3 0 1 34988.91 270.65
4 0 1 32512.12 93.83 | 4 0 1 32512.12 86.17
5 0 1 24663.86 276.25 | 5 0 1 24663.86 263.75
6 0 1 14607.55 263.59 | 6 0 1 14607.55 276.41
7 0 1 5087.87 292.39 | 7 0 1 5087.87 247.61
8 0 1 16297.14 78.17 | 8 0 1 16297.14 101.83
9 0 1 5376.72 85.64 | 9 0 1 5376.72 94.36
10 0 1 34071.73 274.90 | 10 0 1 34071.73 265.10
11 0 1 18949.86 95.94 | 11 0 1 18949.86 84.06
1 1 1 4579.89 78.56 | 1 1 1 4579.89 78.56
2 1 1 11273.16 93.31 | 2 1 1 11273.16 93.31
3 1 1 55011.46 40.00 | 3 1 1 55011.46 40.00
4 1 1 20534.20 19.94 | 4 1 1 20534.20 19.94
5 1 1 14975.75 116.77 | 5 1 1 14975.75 116.77
6 1 1 4809.81 268.97 | 6 1 1 4809.81 268.97
7 1 1 7934.16 94.53 | 7 1 1 7934.16 94.53
8 1 1 14906.78 19.50 | 8 1 1 14906.78 19.50
9 1 1 9625.75 203.77 | 9 1 1 9625.75 203.77
10 1 1 16737.03 55.41 | 10 1 1 16737.03 55.41
