atsim.potentials._dlpoly_writeTABLE

Module for creating DL_POLY TABLE files

Module Contents

Functions

writePotentials(potentials, cutoff, gridPoints, out=sys.stdout)

Function used to convert a collection of Potential objects into a DL_POLY TABLE file.

exception atsim.potentials._dlpoly_writeTABLE.WritePotentialException

Bases: Exception

Exception class that can be thrown by functions in this module

atsim.potentials._dlpoly_writeTABLE.writePotentials(potentials, cutoff, gridPoints, out=sys.stdout)

Function used to convert a collection of Potential objects into a DL_POLY TABLE file.

@param potentials Iterable containing Potential objects @param cutoff Short-range potential cutoff @param gridPoints Number of grid points used to tabulate potential @param out Python stream object (supporting write()) to which output is sent