Reduce memory usage in egbond_hb for GFN-FF #994
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Albkat
approved these changes
Mar 20, 2024
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The matrix considered_ABH(n,n,n) allocation used in the HB scaled bond energy was unnecessarily large. I introduced a mapping from the atom index to the hb index for AB atoms and H atoms separately. Since this is done in the initialization of the force field, the new variables need to be part of the topology as well.