Programming the Science of Crystallography

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Programming the Science ofCrystallography

• PLATON, a Multipurpose Crystallographic Tool
• A.L.Spek, Utrecht University

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How to find the data belonging to a given
reflection hkl in a linear list of reflection data

• Reflection data assumed in array REFL(I,J)
• Option 1 linear search
• Memory efficient but time inefficient
• Option 2 with the help of a 3-dimensional
  address array
• Addresses array requires worst case
  dimensioning
• Array element ADDR(H,K,L) contains the
  address I
• for the data in REFL(I,J)
• Option 3 with the help of a linear address
  array
• No worst case dimensioning needed