Fix_FitPartialCharges
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Last change
on this file since eaf08f was 05e2ed, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: TremoloParser did not load/save imprData or torsion correctly.
- this error was introduced when incorporating local-global-maps and
conversions where this was not correctly done for the improper and torsion
string:
- conversion from local to global on load was present but went over all
atoms, not just newly parsed ones. adapt.. now gets atom vector as param.
- save did no global-local conversion. For this we generalized
adaptIdDependentDataString() to get a function pointer converting ids.
- TEST: We added a new regression test on this matter where a .data file with
impropers is loaded and stored.
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100644
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1.7 MB
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