1. GΦLGΦL Leiden, May 2008 Status report Data model for goniometry and collision maps CCPN-generated Java API (file-based backend)‏ Used by:  STAC: to persist a pure-rotation description of the goniostat and a set of collision maps for a range of detector distances  BEST: to calculate a set of possible strategies exploiting Kappa geometry

2. GΦLGΦL Leiden, May 2008 The future Further testing and development Extension of scope of model  All beamline instrumentation, not just goniostat  Output of strategy calculations, and data collection Perform real data collections according to the calculated strategies Collaboration between Global Phasing and Soleil

3. GΦLGΦL Leiden, May 2008 People involved Sándor Brockhauser  EMBL Grenoble Johan Unge, Gleb Bourenkov  EMBL Hamburg CCPN: Rasmus Fogh, Wayne Boucher, Ernest Laue  Biochemistry Department, Cambridge

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5. GΦLGΦL BioXDM coordinate systems Described by:  The matrix required to convert from a canonical coordinate system  The incident beam direction  The component of the principal goniostat axis perpendicular to the beam An orientation vector/matrix is:  A unit vector/orthogonal matrix with an associated coordinate system

6. GΦLGΦL Leiden, May 2008 BioXDM goniometry model Completely general multi-axis (not Kappa specific)‏ Pure rotation  Each axis represented as direction (given by a unit vector) + setting  These directions may change from one data collection to another (e.g. By re-calibration)‏  No account taken of physical motors or translations

7. GΦLGΦL Leiden, May 2008 BioXDM collision map The “axes” of the collision map are identified with “axes” of the goniostat  In the Kappa case, Omega and Kappa A set of collision maps are stored, over several detector distances  A utility function provides an appropriate collision map for a specified detector distance Each point on the map is an object in its own right

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11. GΦLGΦL BioXDM and data modelling Why do data modelling? Reasons include:  Emphasis on science first, then implementation  In the BioXDM context, provides “glue” to connect diverse applications together c.f. BEST and STAC

12. GΦLGΦL Leiden, May 2008 BioXDM and CCPN Currently use the CCPN approach  Python and Java API's are generated from the data model (with a small amount of hand-written code)‏  API's perform a lot of data integrity checking (derived from data model) that would be tedious and impractical to code by hand.

13. GΦLGΦL Leiden, May 2008 CCPN status Java API now able to use an SQL backend via Hibernate (at least in prototype form)‏ Python API only supports XML file backend Rely on ObjectDomain for data modelling this is an unsupported product