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Programming the Science of Crystallography

Programming the Science of Crystallography. PLATON, a Multipurpose Crystallographic Tool A.L.Spek, Utrecht University. 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

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Programming the Science of Crystallography

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  1. Programming the Science ofCrystallography PLATON, a Multipurpose Crystallographic Tool A.L.Spek, Utrecht University

  2. 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

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