fix index for shell points extraction in Structure.py#31
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During maps generating I noticed incorrect closest atom assignments for some shell points. After checking the issue I found that problem is not related to distance calculation itself, but with parsing shell point identifiers. The issue is located in
parsePDBParticule()inStructure.py. Parser reads the shell point identifier using:line[7:11]In results, parser for values > 9999 reads only last 4 digits so different shell points may end up with the same index causing their coordinates to overwrite each other. This later leads to incorrect closest-atom calculations.Proposed fix: change ranges of parsing from
line[7:11]toline[4:11].I tested this changes locally and it resolves problem.