Acknowledgements

DrawText

• Creates text for annotation
• Formatting of parameter values in string
  • in fixed point or exponential form
  • control over no. of significant digits
• Choice of fonts, sizes, colours
• Location controlled by widgets

Example: quantum chemistry

• High potential Iron Protein
• Calculation of wavefunction, Y(x,y,z)
• MultiplyLat yields Y2 - electron density
  • Y2 displayed as isosurface
  • coloured by (sign of) Y
• Parameters passed to DrawText, caption updates as values change

Outline

• Selects points in 2D lattice
• Points joined by polyline
• Interpolates to find data values at points
• User specifies points by picking
• Can add, move, delete points
• Outputs
  • geometry of polyline
  • details of point coords & data values

Example: feature outlining

• Toy data from GenLat
• Displayed using LatToGeom
• Outline used to pick out feature
• Outputs point coords & data values
• Could be extended to ROI calculations
  • area of ROI
  • average values over ROI

ReadQM

• Reads in simple molecular data
• Format
  • list of atomic coords and types
  • bonding information
• Bonds can be
  • explicit list
  • to be calculated from distance criteria

Example: application building

• Buckminsterfullerene, C60
• ReadQM
  • reads in coords and types
  • calculates bonds
• Atoms displayed using Ball, bonds with Sticks (from NAG)
• Discrete colourmap for atomic types
• Useful widgets put into control panel