Rosa Bulo (REB) SCMSUITE-- SO107: Fixed bug writing Molecule section …#357
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Rosa Bulo (REB) SCMSUITE-- SO107: Fixed bug writing Molecule section …#357
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…RKFTrajectoryFile - Once the header (Molecule sections etc) is written, it will not be written again when position==0
dormrod
approved these changes
Feb 10, 2026
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…RKFTrajectoryFile
This fixes a bug, but the bug only had impact when the class was used in a very expert way. Usually the header is written only at the first write call, when position==0.
However, in the conformers tool I tried to be clever, so I first wrote the header and passed it all the molecule information. Then I wrote each trajectory entry, but passed only the coordinate and lattice information. I did this to be faster. Unfortunately, the Molecule section was overwritten with the later incomplete molecule information, resulting in an incorrect charge.