atsim.potentials._lammps_writeTABLE

Module Contents

Functions

writePotentials(potentials, minr, maxr, gridPoints, out=sys.stdout)

Formats potentials.Potentials instances into a LAMMPs tabulated potential.

atsim.potentials._lammps_writeTABLE.writePotentials(potentials, minr, maxr, gridPoints, out=sys.stdout)

Formats potentials.Potentials instances into a LAMMPs tabulated potential.

@param potentials Iterable containing potentials.Potential instances @param minr Separation at which tabulation of potential should start @param maxr Maximum separation for tabulation of potential @param gridPoints number of grid points between minr and maxr at which each potential should be sampled @param out Python file object into which tabulated potentials should be written