Gromacs
2019-rc1
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A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders.
Public Attributes | |
GridLineIndicesVector | gridLineIndices |
Gridline indices. | |
ChargesVector | charges |
Charges. | |
CoordinatesVector | coordinates |
Coordinates. | |
std::map< int, AtomAndPmeOrderSizedData > | splineDataByPmeOrder |
Spline data for different orders. | |