Fix the problem when have negative number of points (Fix #273)#282
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FanwangM merged 4 commits intotheochem:masterfrom Dec 8, 2025
Merged
Fix the problem when have negative number of points (Fix #273)#282FanwangM merged 4 commits intotheochem:masterfrom
FanwangM merged 4 commits intotheochem:masterfrom
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Pull request overview
This PR fixes the handling of cube files with negative point numbers, which according to the Gaussian cube file format specification indicates that coordinates are in Bohr units rather than Angstroms. The implementation detects the unit system based on the sign of the shape values and adds this information to the returned metadata.
- Adds logic to detect coordinate units (Bohr vs Angstrom) based on negative shape values
- Takes absolute values of shape parameters to handle negative numbers correctly
- Includes unit information in the returned cube_data dictionary
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marco-2023
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@FanwangM Looks good to me. I think this follows Gaussian’s description:
"If N1<0 the input cube coordinates are assumed to be in Bohr, otherwise, they are interpreted as Angstroms."
marco-2023
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Thanks! @marco-2023 |
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When the number of points is negative, it indicates the coordinate units are Bohr instead of Angstroms, https://gaussian.com/cubegen/. Therefore, I added this to the metadata and fixed the cube generation.