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disorderedmaterials / GudPy

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Written legacy files not quite the correct format #476

Closed trisyoungs closed 5 months ago

trisyoungs commented 5 months ago

While GudPy writes legacy (.txt) files compatible with the original GudrunGUI they are not quite of the correct format. Two things need to be changed in order to get them to load correctly in the original GudrunGUI:

  1. Number of spaces between sample composition lines and the text comment (currently 8, needs to be 10)
  2. Exponential amplitude and decay values - an unused third parameter was removed from read/write, but this is necessary for the file to load correctly. For example: 
    0  1          Exponential amplitude and decay [1/Å]

    ...should read...

    0  1  0          Exponential amplitude and decay [1/Å]
rhinoella commented 5 months ago

Duplicate of #477