Wrong cube sizing #527
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Wrong cube sizing #527
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…r bounds and negative upper bounds Signed-off-by: Jordy Schifferstein <[email protected]> Signed-off-by: Jordy <[email protected]>
awvwgk
approved these changes
Oct 29, 2021
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When loading a .mol file containing coordinates where the lower bounds are positive like the upper bound or the upper bound is negative like the lower bound in the x, y and z direction, the formulas that determine the grid boundaries fail. This results in a much larger box being generated than needed for that molecule. I've changed the formulas in a way that encompasses all situations, so that the sign of the loaded coordinates is irrelevant.
Signed-off-by: Jordy Schifferstein [email protected]