Gromacs
2019.1
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Functor for comparing reference and test frames on particular energies to match.
Public Member Functions | |
EnergyComparator (const EnergyTolerances &energiesToMatch) | |
Constructor. | |
void | operator() (const EnergyFrame &reference, const EnergyFrame &test) |
The functor method. | |
Public Attributes | |
const EnergyTolerances & | energiesToMatch_ |
Container of the energies to match and the tolerance required. | |