atsim.potentials._lammps_writeTABLE
¶
Module Contents¶
Functions¶
writePotentials (potentials, minr, maxr, gridPoints, out=sys.stdout) |
Formats potentials.Potentials instances into a LAMMPs tabulated potential. |
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atsim.potentials._lammps_writeTABLE.
writePotentials
(potentials, minr, maxr, gridPoints, out=sys.stdout)[source]¶ 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