Search the web
Sign In
New User? Sign Up
sdpd · Crystal Structure from Powder

Group Information

  • Members: 541
  • Category: Physics
  • Founded: Mar 18, 1999
  • Language: English
? Already a member? Sign in to Yahoo!

Yahoo! Groups Tips

Did you know...
Message search is now enhanced, find messages faster. Take it for a spin.

Messages

  Messages Help
Advanced
TOPAS A   Message List  
Reply Message #1348 of 2825 |
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://sdpd.univ-lemans.fr/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@...

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






Fri Sep 24, 2004 11:42 am

armellebail
Offline Offline
Send Email Send Email

Message #1348 of 2825 |
Expand Messages Author Sort by Date

Since its first release in 1998, TOPAS (www.bruker-axs.de) has defined a new generation of profile fit software from single line fitting up to ab-initio...
Kern, Arnt A.
arnt.kern@... Send Email
Sep 24, 2004
10:41 am

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...
Armel Le Bail
armellebail Offline Send Email
Sep 24, 2004
11:42 am

Armel ... These are not the programmer's words. What others say about software that I wite are opinions that I typically do not comment on. I do however...
alan coelho
alancoelho2003 Offline Send Email
Sep 25, 2004
2:50 am

... Armel, I've used Topas for a real indexing problem which was "difficult". It found a shortlist of "solutions" which have a very large volumes (80K to 500K...
Jon Wright
wright@... Send Email
Sep 27, 2004
9:17 am

... Yes. I remember : making >100 tests in an automated way. And I replied that most developers would not change their sofware especially for doing these...
Armel Le Bail
armellebail Offline Send Email
Sep 25, 2004
9:21 am

Armel wrote ... Armel you are too kind. Save the tax payers money for the time being as I have looked into the benchmarks reluctantly and in a preliminary ...
alan coelho
alancoelho2003 Offline Send Email
Sep 26, 2004
10:07 am

Hi, New color presentation for the indexing benchmarks : http://www.cristal.org/uppw/benchmarks/color.html I think that subscribers (you) to a scientific...
Armel Le Bail
armellebail Offline Send Email
Sep 26, 2004
12:41 pm

Armel, Its taken you over 1000 words to say basically that the rules of the benchmarks are whatever you want them to be. These short commings cant be dressed...
alan coelho
alancoelho2003 Offline Send Email
Sep 26, 2004
3:07 pm

Armel ... Please bear with me as I forgot to answer this one. Yes I have used CRYSFIRE and I am familiar with the summary file. What I would like to know is...
alan coelho
alancoelho2003 Offline Send Email
Sep 26, 2004
4:24 pm

... Hum. The paper submitted to Z. Kristallogr. is accepted. The two referees had not at all the same conception as yours about how indexing programs have to...
Armel Le Bail
armellebail Offline Send Email
Sep 26, 2004
5:14 pm

Armel, ... This brings up another question. Are refereed papers being scrutinized the way they ought to. But I don't want to talk about that Armel. I want to...
alan coelho
alancoelho2003 Offline Send Email
Sep 26, 2004
7:26 pm

... Nothing is mysterious. On the pages about CRYSFIRE this is clear : http://sdpd.univ-lemans.fr/uppw/benchmarks/Zkbm04.html to have access to details (one...
Armel Le Bail
armellebail Offline Send Email
Sep 27, 2004
7:57 am

Armel wrote ... Thanks Armel. So it seems that the CRYSFIRE TOTAL score should be modified from +6 two +2 as the rules were broken for data sets A1 and C1. ...
alan coelho
alancoelho2003 Offline Send Email
Sep 27, 2004
8:43 am

... Not easy with indexing... "Indexing is more an art than a science". These can be the concluding words... Armel...
Armel Le Bail
armellebail Offline Send Email
Sep 27, 2004
9:52 am
Advanced

Copyright © 2010 Yahoo! Inc. All rights reserved.
Privacy Policy - Terms of Service - Guidelines NEW - Help