anonymous_namespace{minimize.cpp} Namespace Reference

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

Functions
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.