This is because whenever Molecule::computeGeomInfo() is called the dipole moment is reset. May be the criteria for resetting the dipole moment should be a little looser? I fixed the bug where it would be reset on load, but I thought whenever the molecular geometry was changed then this should be reset.
Line 1524 in molecule.cpp contains the start of the current logic. Should it only be invalidated in specific circumstances such as atoms being moved/deleted?
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No, the actual cause was my mistake -- I started to use MMFF94 charges, which give a good predictor of dipole moment, but didn't call the force field correctly.
Fixed in Git for 0.9.9
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
This is because whenever Molecule::computeGeomInfo() is called the dipole moment is reset. May be the criteria for resetting the dipole moment should be a little looser? I fixed the bug where it would be reset on load, but I thought whenever the molecular geometry was changed then this should be reset.
Line 1524 in molecule.cpp contains the start of the current logic. Should it only be invalidated in specific circumstances such as atoms being moved/deleted?
No, the actual cause was my mistake -- I started to use MMFF94 charges, which give a good predictor of dipole moment, but didn't call the force field correctly.
Fixed in Git for 0.9.9