pyviblib.util.pse

Module for handling chemical elements

Classes

Material

apearance of a chemical element

Element

describing chemical elements

Functions

find_element_by_symbol()

find an element by its symbol

find_element_by_atomno()

find an element by its atomic number

find_element_by_isotope()

find an element by its isotope mass

find_element_by_standard_weight()

find an element by its standard weight

find_isotopes()

find the isotopes of an element

Author:Maxim Fedorovsky

class pyviblib.util.pse.Material(diffuse_color=(1.0, 1.0, 1.0), specular_color=(1.0, 1.0, 1.0), ambient_color=(0.0, 0.0, 0.0))

Class for describing appearance of a chemical element.

The following readable and writable properties are exposed:

diffuse_color

diffuse color, i.e. color when illuminated

specular_color

specular color (highlights)

ambient_color

ambient color, i.e. color reflected off the surface

Initializer of the class.

Each color is given as a tuple with the RGB values ranged from 0. to 1.

Parameters:

• diffuse_color – diffuse color
• specular_color – specular color
• ambient_color – ambient color

ambient_color

ambient color, i.e. color reflected off the surface

diffuse_color

diffuse color, i.e. color when illuminated

specular_color

specular color (highlights)

class pyviblib.util.pse.Element(atomno, symbol, standard_weight, r_coval, r_vdw, material=Material(diffuse_color=(1.0, 1.0, 1.0), specular_color=(1.0, 1.0, 1.0), ambient_color=(0.0, 0.0, 0.0)))

Describing chemical elements.

The following properties are exposed:

atomno

atomic number

symbol

symbol

standard_weight

standard weight in a.m.u.

r_coval

covalent radius in angstrom

r_vdw

van der Waals radius in angstrom

material

material, see Material

isotopes

tuple with the known isotopes

mass

mass in a.m.u. (*)

isotopno

number of the isotope (*)

Properties marked with an asterisk are also writable.

Initializer of the class.

Parameters:

• atomno – atomic number
• symbol – symbol
• standard_weight – standard weight in a.m.u.
• r_coval – covalent radius in angstrom
• r_vdw – van der Waals radius in angstrom
• material – material

atomno

atomno

isotopes

isotopes

isotopno

isotopno

mass

Getter function for the mass property.

By default it is the mass of its most stable isotope.

material

material

r_coval

r_coval

r_vdw

r_vdw

standard_weight

standard_weight

symbol

symbol

pyviblib.util.pse.find_element_by_symbol(symbol)

Find an element by its symbol.

Parameter:symbol – symbol Returns:None if not found

pyviblib.util.pse.find_element_by_atomno(atomno)

Find an element by its atomic number.

Parameter:atomno – atomic number Returns:None if not found

pyviblib.util.pse.find_element_by_isotope(isotope_mass, threshold=0.001)

Find an element by its isotope mass.

Parameters:

• isotope_mass – isotope mass in a.m.u.
• threshold – tolerance for searching

Returns:

None if not found

pyviblib.util.pse.find_element_by_standard_weight(standard_weight, threshold=0.001)

Find an element by its standard weight.

Parameters:

• standard_weight – standard weight in a.m.u.
• threshold – tolerance for searching

Returns:

None if not found

pyviblib.util.pse.find_isotopes(atomno)

Find the isotopes of an element.

Parameter:atomno – atomic number Returns:tuple with the masses (in a.m.u) of the known isotopes. Return None if not found.