Gromacs  2024.1
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anonymous_namespace{minimize.cpp} Namespace Reference


class  EnergyEvaluator
 Class to handle the work of setting and doing an energy evaluation. More...


void setCoordinates (std::vector< RVec > *coords, ArrayRef< const RVec > refCoords)
 Copy coordinates, OpenMP parallelized, from refCoords to coords.
real maxCoordinateDifference (ArrayRef< const RVec > coords1, ArrayRef< const RVec > coords2, MPI_Comm mpiCommMyGroup)
 Returns the maximum difference an atom moved between two coordinate sets, over all ranks.