Timestamp:
Sep 6, 2008, 3:08:32 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
b21e1f
Parents:
f9cd68
Message:

BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which relies on the created bond structure, causing segfault.

When storing a newly created configuration file, the bond structure needs not be present yet. Hence, we created the function molecule:DetermineCenterOfAll(), similar to molecule::DetermineCenterOfGravity() just without scaling by masses. This new function is now used instead.

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