atsim.potentials.pair_tabulation

Module Contents

Classes

PairTabulation_AbstractBase(potentials, cutoff, nr, target) Base class for PairTabulation objects.
LAMMPS_PairTabulation(potentials, cutoff, nr) Class for tabulating pair-potential models for LAMMPS
DLPoly_PairTabulation(potentials, cutoff, nr) Class for tabulating pair-potential models for DLPOLY
GULP_PairTabulation(potentials, cutoff, nr) Class for tabulating pair-potential models for the GULP code.
Excel_PairTabulation(potentials, cutoff, nr) Class for dumping pair-potential models into an Excel formatted spreadsheet
class atsim.potentials.pair_tabulation.PairTabulation_AbstractBase(potentials, cutoff, nr, target)[source]

Bases: object

Base class for PairTabulation objects.

Child classes must implement:
write() method
type[source]
target[source]
nr[source]
cutoff[source]
potentials[source]
dr[source]
classmethod open_fp(self, filename)[source]

Creates a file object with a given path suitable for writing potential data to.

Parameters:filename – Filename of output file object.
Returns:File object suitable for passing to write() method
write(self, fp)[source]

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.
class atsim.potentials.pair_tabulation.LAMMPS_PairTabulation(potentials, cutoff, nr)[source]

Bases: atsim.potentials.pair_tabulation.PairTabulation_AbstractBase

Class for tabulating pair-potential models for LAMMPS

write(self, fp)[source]

Write the tabulation to the file object fp.

Parameters:fp – File object into which data should be written.
class atsim.potentials.pair_tabulation.DLPoly_PairTabulation(potentials, cutoff, nr)[source]

Bases: atsim.potentials.pair_tabulation.PairTabulation_AbstractBase

Class for tabulating pair-potential models for DLPOLY

write(self, fp)[source]

Write tabulation to the file object fp.

Parameters:fp – File object into which data should be written.
class atsim.potentials.pair_tabulation.GULP_PairTabulation(potentials, cutoff, nr)[source]

Bases: atsim.potentials.pair_tabulation.PairTabulation_AbstractBase

Class for tabulating pair-potential models for the GULP code.

write(self, fp)[source]

Write tabulation to the file object fp.

Parameters:fp – File object into which data should be written.
class atsim.potentials.pair_tabulation.Excel_PairTabulation(potentials, cutoff, nr)[source]

Bases: atsim.potentials.pair_tabulation.PairTabulation_AbstractBase

Class for dumping pair-potential models into an Excel formatted spreadsheet

workbook[source]

Property which returns an openpyxl.Workbook instance containing potential data

write(self, fp)[source]

Write tabulation to the file object fp (note: fp should be opened in binary mode).

Parameters:fp – File object into which data should be written.
classmethod open_fp(self, filename)[source]

Creates a file object with a given path suitable for writing potential data to.

Parameters:filename – Filename of output file object.
Returns:File object suitable for passing to write() method