The Impact of Informatics

Transcription

1 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat Number Crunching Modelling Neutron Instruments Crystal Structures Lattice Vibrations Wave Functions etc etc Example Genetic Algorithms for structure modelling

2 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat Number Crunching is still an important application of computers, but is no longer the most important Most people already have enough power, even with their personal computer, to refine and display their data. So where is the future impact?

3 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat GUI User Interfaces User survival in a more complex world Macintosh GUI Windows GUI WWW GUI (html, perl) Java, Tcl/Tk Tk GUI s s etc Examples BARNS Data analysis via the WWW MAD-GUI Instrument control with Java

4 ILL BARNS Data Server

5 ILL BARNS Data Server

6 ILL BARNS Data Server

7 MAUD Java GUI MAUD. Java GUI Material Analysis using Diffraction Luca Lutterotti et al. Universita di Trento

8 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat Experiments without local contacts? or even without a user manual? Or at least greater independence for users should result in better control of experiments and therefore better experiments Ease of Use (Graphic User Interface s) may be more important in future than number crunching

9 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat What will have the greatest impact? INFORMATION!! Knowledge is power?

10 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat Informatics & The British Library

11 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat WWW Data Bases Reference databases British Library Inside ILL/ESRF publications

12 British Library Inside Web

13 British Library Inside Web

14 British Library Inside Web

15 British Library Inside Web

16 British Library Inside Web

17 British Library Inside Web

18 ILL Library 10,000 ILL Publications

19 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat WWW Data Bases Advantages Everyone has access (even non-experts) Standard WWW interface (familiar to all) Centrally maintained (data is up to date) New software versions installed automatically Example New Protein Data Bank US National Science Foundation

20 PDB Protein Data Bank

21 PDB Protein Data Bank

22 PDB Protein Data Bank

23 PDB Protein Data Bank

24 PDB Protein Data Bank

25 PDB Protein Data Bank Display Options - VRML - RASMOL - CHIME -JAVA

26 The Impact of Informatics Alan Hewat Alan Hewat, Diffraction Group, WWW Data Bases - Inelastic spectra RasMol Chime

27 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat WWW Data Bases Example ICSD-for for-www (ILL/ESRF, Karlsruhe, Daresbury etc)

28 ICSD-for-WWW ILL - Karlsruhe crystal structures

29 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

30 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

31 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

32 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

33 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

34 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

35 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

36 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

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38 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

39 ICSD-for-WWW ILL - Karlsruhe inorg. crystal structures

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41 ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

42 ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

43 ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

44 ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

45 ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

46 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat ICSD-for-WWW ILL - Karlsruhe inorganic crystal structures

47 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat Laboratories running ICSD-for-WWW ILL/ESRF CDS UK (UK academic community) CCP14 Daresbury UK CICS Spain (Spanish Scientific Research Council) ORNL (Oak Ridge National Laboratory, USA) NIST Washington USA CAOS/CAMM Netherlands Nagoya University, Japan NCHC Taiwan (Taiwan national database)

48 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat...$.$.$.$...$...$...$.. $.$...$...$.$...$...$.$...$.$...$.$...$.$.. $.$.$.$ $ $. $...$..$..$.$ $... $... WWW Data Bases Disadvantage Who pays? Cost of collecting data Cost of updating software Cost of running servers Computer applications are paid for by selling cardboard boxes...

49 The Impact of Informatics Alan Hewat, Diffraction Group, Alan Hewat...$.$.$.$...$...$...$.. $.$...$...$.$...$...$.$...$.$...$.$...$.$.. $.$.$.$ $ $. $...$..$..$.$ $... $... Who Pays? National Labs. -As part of their service National Grants eg -EPSRC Daresbury -New US PDB lab. WWW data collection -Individual scientists enter new data -Automatic checking