Original implementation of force_gromacs.tools.distances.minimum_image function included user made command to round an array of floats to the nearest integer that relied on floor rounding when converting between data types. This has been replaced by numpy.rint, which does not include this reliance, to improve robustness of code. However, by doing so we need to ensure that all arguments passed into rint are of the same data type.
Subsequent amendments have been made to unit tests to ensure both input arguments to minimum_image are of the same data type .
Original implementation of
force_gromacs.tools.distances.minimum_imagefunction included user made command to round an array of floats to the nearest integer that relied on floor rounding when converting between data types. This has been replaced bynumpy.rint, which does not include this reliance, to improve robustness of code. However, by doing so we need to ensure that all arguments passed intorintare of the same data type.Subsequent amendments have been made to unit tests to ensure both input arguments to
minimum_imageare of the same data type .