:mod:`atsim.potentials.pair_tabulation` ======================================= .. py:module:: atsim.potentials.pair_tabulation Module Contents --------------- Classes ~~~~~~~ .. autoapisummary:: atsim.potentials.pair_tabulation.PairTabulation_AbstractBase atsim.potentials.pair_tabulation.LAMMPS_PairTabulation atsim.potentials.pair_tabulation.DLPoly_PairTabulation atsim.potentials.pair_tabulation.GULP_PairTabulation atsim.potentials.pair_tabulation.Excel_PairTabulation .. py:class:: PairTabulation_AbstractBase(potentials, cutoff, nr, target) Bases: :class:`object` Base class for PairTabulation objects. Child classes must implement: write() method .. attribute:: type .. attribute:: target .. attribute:: nr .. attribute:: cutoff .. attribute:: potentials .. attribute:: dr .. classmethod:: open_fp(self, filename) Creates a file object with a given path suitable for writing potential data to. :param filename: Filename of output file object. :return: File object suitable for passing to write() method .. method:: write(self, fp) Write the tabulation to the file object `fp`. :param fp: File object into which data should be written. .. py:class:: LAMMPS_PairTabulation(potentials, cutoff, nr) Bases: :class:`atsim.potentials.pair_tabulation.PairTabulation_AbstractBase` Class for tabulating pair-potential models for LAMMPS .. method:: write(self, fp) Write the tabulation to the file object `fp`. :param fp: File object into which data should be written. .. py:class:: DLPoly_PairTabulation(potentials, cutoff, nr) Bases: :class:`atsim.potentials.pair_tabulation.PairTabulation_AbstractBase` Class for tabulating pair-potential models for DLPOLY .. method:: write(self, fp) Write tabulation to the file object `fp`. :param fp: File object into which data should be written. .. py:class:: GULP_PairTabulation(potentials, cutoff, nr) Bases: :class:`atsim.potentials.pair_tabulation.PairTabulation_AbstractBase` Class for tabulating pair-potential models for the GULP code. .. :seealso:: * `Gulp Web site `_ .. method:: write(self, fp) Write tabulation to the file object `fp`. :param fp: File object into which data should be written. .. py:class:: Excel_PairTabulation(potentials, cutoff, nr) Bases: :class:`atsim.potentials.pair_tabulation.PairTabulation_AbstractBase` Class for dumping pair-potential models into an Excel formatted spreadsheet .. attribute:: workbook Property which returns an openpyxl.Workbook instance containing potential data .. method:: write(self, fp) Write tabulation to the file object `fp` (note: fp should be opened in binary mode). :param fp: File object into which data should be written. .. classmethod:: open_fp(self, filename) Creates a file object with a given path suitable for writing potential data to. :param filename: Filename of output file object. :return: File object suitable for passing to write() method