Grompp error for mismatching nst for energy calulation and densityfitting

[alexxy/gromacs.git] / src / gromacs / applied_forces / densityfittingoptions.h

diff --git a/src/gromacs/applied_forces/densityfittingoptions.h b/src/gromacs/applied_forces/densityfittingoptions.h
index d629a7905fac28c463d5e21e84398e04885ee1da..034f3d3a3354bfbe4840d7058a07bceae19c674b 100644 (file)
--- a/src/gromacs/applied_forces/densityfittingoptions.h
+++ b/src/gromacs/applied_forces/densityfittingoptions.h
@@ -51,6 +51,7 @@
 namespace gmx
 {
 
+class EnergyCalculationFrequencyErrors;
 class IndexGroupsAndNames;
 class KeyValueTreeObject;
 class KeyValueTreeBuilder;
@@ -101,6 +102,9 @@ class DensityFittingOptions final : public IMdpOptionProvider
         //! Return the file name of the reference density
         const std::string &referenceDensityFileName() const;
 
+        //! Check if input parameters are consistent with other simulation parameters
+        void checkEnergyCaluclationFrequency(EnergyCalculationFrequencyErrors * energyCalculationFrequencyErrors) const;
+
     private:
         const std::string c_activeTag_ = "active";