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FDPB::FastAtomStruct Struct Reference

Compact internal datastructure for the administration of the atoms extracted from the system. More...

#include <poissonBoltzmann.h>

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Public Attributes

float q
float r
float x
float y
float z
Index index

Detailed Description

Compact internal datastructure for the administration of the atoms extracted from the system.

This datastructure only contains position (x, y, z), charge (q) and radius (r) of the atoms. Index is used to store the index of the gridpoint defining the lower left front corner of the cube containing the atom. This is needed to calculate the potential at the atom's position (to calculate the total energy).