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gmx::EnergyCalculationFrequencyErrors Class Reference

#include <gromacs/utility/mdmodulenotification.h>


Collect errors for the energy calculation frequency.

Collect errors regarding energy calculation frequencies as strings that then may be used to issue errors.

The mdp option "nstcalcenergy" is altered after reading the .mdp input and only used in certain integrators, thus this class is to be used only after all these operations are done.

Public Member Functions

 EnergyCalculationFrequencyErrors (int64_t energyCalculationIntervalInSteps)
 Construct by setting the energy calculation frequency.
std::int64_t energyCalculationIntervalInSteps () const
 Return the number of steps of an energy calculation interval.
void addError (const std::string &errorMessage)
 Collect error messages.
const std::vector< std::string > & errorMessages () const
 Return error messages.

The documentation for this class was generated from the following file: