Commission on Crystallographic Computing

School Programme


Thursday 18th August Friday 19th August Saturday 20th August Sunday 21st August Monday 22nd August Tuesday 23rd August
07:30 - 09:00   breakfast
09:00 - 09:45 modern approaches to programming
Ralf Grosse-Kunstleve (Berkeley)
intro to connecting programs together
Louis Farrugia (Glasgow)
dealing with overlapped data
Bill David (RAL)
Fourier methods
Lynn ten Eyck (San Diego)
programming for CIF
Brian Toby (NIST)
09:45 - 10:30 using available tools
Louis Farrugia (Glasgow)
program suites
Harry Powell (Cambridge)
programming the science of crystallography
Ton Spek (Utrecht)
Maximum likelihood and its role in structure solution
Kevin Cowtan (York)
structure comparison, analysis & validation
Ton Spek (Utrecht)
10:30 - 11:00 coffee
11:00 - 11:45 scripting languages
Ralf Grosse-Kunstleve (Berkeley)
GUI design
Brian Toby (NIST)
Simple algorithms for Macromolecular Phasing
George Sheldrick (Göttingen)
refinement I - classical techniques
Lynn ten Eyck (San Diego)
testing software
Harry Powell (Cambridge)
11:45 - 12:30 arrival & registration maintenance & development of legacy code
David Watkin (Oxford)
automated data collection and integration
Rob Hooft (Bruker-AXS)
automated structure solution
Tom Terwilliger (Los Alamos)
refinement II - modern developments
Dale Tronrud (Oregon)
Future of Direct Methods
George Sheldrick (Göttingen)
12:30 - 15:00 lunch
15:00 - 15:45 complete rewrites - when, why and how?
Jim Pflugrath (MSC/Rigaku)
operating hardware
Rob Hooft (Bruker-AXS)
symmetry in the modern world
Kevin Cowtan (York)
Rietveld refinement
Juan Rodriguez-Carvajal (CEA-CNRS)
depart for Florence (bus will be provided as part of Siena School registration cost)
15:45 - 16:30 coordinate frames and operators
Kevin Cowtan (York)
integration
Jim Pflugrath (MSC/Rigaku)
powder crystallography - structure solution
Bill David (RAL)
statistical treatment of uncertainties
Dale Tronrud (Oregon)
16:30 - 17:15 workshops/projects
17:15 - 17:20 Welcome from the University of Siena
Marcello Mellini
17:20 - 17:30 Welcome
Davide Viterbo (IUCr Executive Committee representative)
17:30 - 18:15 Introductory talk
Ton Spek (Utrecht)
18:15 - 19:00 Porting between Operating Systems
Harry Powell (Cambridge)
19:00 - 19:45 Presentation of the Projects
Harry Powell (Cambridge)
"new" algorithms
Tom Terwilliger (Los Alamos)
pair distribution functions (PDF)
Simon Billinge (Michigan)
3 x student presentations 3 x student presentations
20:00 - late dinner (Dinner in downtown Siena on Saturday 20th - included in cost of school registration)

These pages are maintained by the Commission Last updated: 15 Oct 2021