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class src::drt::python::atoms::Atom 

class src::drt::python::atoms::Atom
  : public ABC

Abstract class for elemental representations.

This abstract class is the casis for all elemental representations. To use, import the desired shemical from atoms. E.g. 

from drt.atoms import Fe
# Fe is Iron and has the same api / methods as Atom, but with chemistry
# specific to Fe.

Summary

Members Descriptions
__init__(self, x, y, z) Create an Atom of a given type at coordinates x, y, z.
cromer_mann(self) Cromer-Mann coefficients.
mass(self) Atomic mass in amu.
charge(self) Electric charge.
position(self) Position of an atom as %.
scatter_factor(self) Scatter factor as per Aikmann Polynomial.
scatter_factor_sympy(self) Symbolic scatter factor as per Aikmann Polynomial.

Members

__init__

__init__(self, x, y, z)

Create an Atom of a given type at coordinates x, y, z.

Calculates the count/total section of the gradients.

Parameters
  • x y z Position of atom in a structure as a percentage of crystal size.

cromer_mann

cromer_mann(self)

Cromer-Mann coefficients.

Coefficients used in the calculation of scatter factor via Aikmann Polynomials.

mass

mass(self)

Atomic mass in amu.

charge

charge(self)

Electric charge.

position

position(self)

Position of an atom as %.

scatter_factor

scatter_factor(self)

Scatter factor as per Aikmann Polynomial.

scatter_factor_sympy

scatter_factor_sympy(self)

Symbolic scatter factor as per Aikmann Polynomial.