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water.particles@ 4d08b7

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Add_FitFragmentPartialChargesAction Fix_ChargeSampling_PBC Fix_FitPartialCharges

Last change on this file since 4d08b7 was 4d08b7, checked in by Frederik Heber <heber@…>, 9 years ago

Added FitFragmentPartialChargesAction that fits partial charges to fragments in result container.

this is one way of getting the problem of (so far) no knowing the keysets to the fragments (containing the potential grids) in the HomologyContainer. We simply don't use the HomologyContainer but the FragmentationResultContainer.
However, this then only works for a single time step.
FIX: Copy&pasted several functions from FitPartialChargesAction which needed to be made static to avoid duplicate symbols.

File size: 267 bytes

Line
1	particles {
2	particle: particle_type=H1, element_name=H, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=0.3682424148;
3	particle: particle_type=O1, element_name=O, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=-0.7367784158;
4	}

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