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RASPA3 3.0.28
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Member Functions | |
| AverageEnergyType & | operator+= (const AverageEnergyType &b) |
| AverageEnergyType & | operator-= (const AverageEnergyType &b) |
Public Attributes | |
| double | totalEnergy |
| double | VanDerWaalsEnergy |
| double | CoulombEnergy |
| double | polarizationEnergy |
Friends | |
| Archive< std::ofstream > & | operator<< (Archive< std::ofstream > &archive, const AverageEnergyType &vec) |
| Archive< std::ifstream > & | operator>> (Archive< std::ifstream > &archive, AverageEnergyType &vec) |