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Re: [sdpd] TOPAS A
Hi !
Outstanding, certainly. Every programmer says the same
of his own program ;-). So, can you prove that it is
even more outstanding than all these other outstanding
programs ?-).
For instance, we still wait for seeing its ability to solve the
indexing benchmarks :
http://www.cristal.org/uppw/benchmarks/
Very few indexing programs have not yet competed.
Each one of the 10 cases below has to be
undertaken in automated (if any) and manual modes
(do not change anything in the data).
Send the 20 results to
benchmarks...@cristal.org
Thanks and best wishes,
Armel
ICDD 43-1748 Benchmark A-1 - Wavelength = 1.5418 A
2-theta Intensity
6.238 2
6.712 10
9.403 3
13.171 10
13.584 16
14.483 4
14.882 10
15.498 40
16.528 37
17.430 34
18.534 4
18.928 100
19.808 12
20.148 60
20.852 90
21.852 2
22.331 3
22.539 22
23.252 4
23.680 13
ICDD 46-1964 Indexing Benchmark A-2 - Wavelength = 1.5418
A
2-theta Intensity
6.690 2
9.417 1
10.849 1
13.135 2
13.601 5
14.757 6
15.492 29
16.463 24
17.419 20
18.925 58
19.730 11
20.131 63
20.841 100
21.722 3
22.508 23
23.224 6
23.614 13
23.979 20
25.085 56
25.650 12
ICDD 43-1748 Indexing benchmark B-1 - Wavelength = 1.5418 A
2-theta Intensity
6.712 10
13.171 10
13.584 16
14.882 10
15.498 40
16.528 37
17.430 34
18.928 100
19.808 12
20.148 60
20.852 90
22.539 22
23.680 13
23.982 18
25.088 56
25.844 20
26.556 12
27.412 78
28.272 24
29.786 14
ICDD 46-1964 Indexing benchmark B-2 - Wavelength = 1.5418
A
2-theta Intensity
13.601 5
14.757 6
15.492 29
16.463 24
17.419 20
18.925 58
19.730 11
20.131 63
20.841 100
22.508 23
23.224 6
23.614 13
23.979 20
25.085 56
25.650 12
26.796 15
27.407 75
28.262 19
29.724 19
31.220 20
ICDD 43-1748 Benchmark C-1 - Wavelength = 1.5418 A
2-theta Intensity
6.138 2
6.612 10
9.303 3
13.071 10
13.484 16
14.383 4
14.782 10
15.398 40
16.428 37
17.330 34
18.434 4
18.828 100
19.708 12
20.048 60
20.752 90
21.752 2
22.231 3
22.439 22
23.152 4
23.580 13
ICDD 46-1964 Indexing Benchmark C-2 - Wavelength = 1.5418
A
2-theta Intensity
6.590 2
9.317 1
10.749 1
13.035 2
13.501 5
14.657 6
15.392 29
16.363 24
17.319 20
18.825 58
19.630 11
20.031 63
20.741 100
21.622 3
22.408 23
23.124 6
23.514 13
23.879 20
24.985 56
25.550 12
ICDD 43-1748 Indexing benchmark D-1 - Wavelength = 1.5418 A
2-theta Intensity
6.612 10
13.071 10
13.484 16
14.782 10
15.398 40
16.428 37
17.330 34
18.828 100
19.708 12
20.048 60
20.752 90
22.439 22
23.580 13
23.882 18
24.988 56
25.744 20
26.456 12
27.312 78
28.172 24
29.686 14
ICDD 46-1964 Indexing benchmark D-2 - Wavelength = 1.5418
A
2-theta Intensity
13.501 5
14.657 6
15.392 29
16.363 24
17.319 20
18.825 58
19.630 11
20.031 63
20.741 100
22.408 23
23.124 6
23.514 13
23.879 20
24.985 56
25.550 12
26.696 15
27.307 75
28.162 19
29.624 19
31.120 20
Bethanechol (D8 - pressed) - Indexing benchmark E - Wavelength = 1.54056 A
2-theta Intensity
10.765 586.9
13.522 267.4
14.690 1220.9
15.398 1011.8
16.336 651.7
16.453 908.2
17.312 1058.0
18.828 4048.3
19.699 604.2
20.031 5000.5
20.752 5000.3
21.641 1410.0
22.414 1728.3
22.788 338.7
23.152 399.2
23.528 717.8
23.872 3542.9
24.970 3272.5
25.365 343.5
25.549 471.3
Bethanechol - synchrotron - Indexing benchmark F - Wavelength = 0.6995 A
2-theta Intensity
4.887 6
6.139 33
6.664 26
6.989 101
7.403 56
7.460 79
7.850 82
8.531 225
8.921 30
9.062 47
9.251 180
9.386 304
9.781 11
10.136 93
10.300 8
10.468 21
10.634 28
10.783 62
11.280 160
11.450 16
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