pymatgen.util.string module
This module provides utility classes for string operations.
- class Stringify[source]
Bases:
object
Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.
- to_html_string() str [source]
Generates a HTML formatted string. This uses the output from to_latex_string to generate a HTML output. :return: HTML formatted string.
- to_latex_string() str [source]
Generates a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to “SUBSCRIPT”. E.g., Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates superscript, e.g., Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.
- Returns:
String for display as in LaTeX with proper superscripts and subscripts.
- charge_string(charge, brackets=True, explicit_one=True)[source]
Returns a string representing the charge of an Ion. By default, the charge is placed in brackets with the sign preceding the magnitude, e.g., ‘[+2]’. For uncharged species, the string returned is ‘(aq)’
- Parameters:
brackets – whether to enclose the charge in brackets, e.g. [+2]. Default: True
explicit_one – whether to include the number one for monovalent ions, e.g. +1 rather than +. Default: True
- disordered_formula(disordered_struct, symbols=('x', 'y', 'z'), fmt='plain')[source]
Returns a formula of a form like AxB1-x (x=0.5) for disordered structures. Will only return a formula for disordered structures with one kind of disordered site at present.
- Parameters:
disordered_struct – a disordered structure
symbols – a tuple of characters to use for
subscripts ('x', 'y', 'z') –
is (by default this) –
disordered (but if you have more than three) –
added (species more symbols will need to be) –
fmt (str) – ‘plain’, ‘HTML’ or ‘LaTeX’
Returns (str): a disordered formula string
- formula_double_format(afloat, ignore_ones=True, tol: float = 1e-08)[source]
This function is used to make pretty formulas by formatting the amounts. Instead of Li1.0 Fe1.0 P1.0 O4.0, you get LiFePO4.
- Parameters:
afloat (float) – a float
ignore_ones (bool) – if true, floats of 1 are ignored.
tol (float) – Tolerance to round to nearest int. i.e. 2.0000000001 -> 2
- Returns:
A string representation of the float for formulas.
- htmlify(formula)[source]
Generates a HTML formatted formula, e.g. Fe2O3 is transformed to Fe<sub>2</sub>O</sub>3</sub>
Note that Composition now has a to_html_string() method that may be used instead.
- Parameters:
formula –
- Returns:
- latexify(formula)[source]
Generates a LaTeX formatted formula. E.g., Fe2O3 is transformed to Fe$_{2}$O$_{3}$.
Note that Composition now has a to_latex_string() method that may be used instead.
- Parameters:
formula (str) – Input formula.
- Returns:
Formula suitable for display as in LaTeX with proper subscripts.
- latexify_spacegroup(spacegroup_symbol)[source]
Generates a latex formatted spacegroup. E.g., P2_1/c is converted to P2$_{1}$/c and P-1 is converted to P$\overline{1}$.
Note that SymmetryGroup now has a to_latex_string() method that may be called instead.
- Parameters:
spacegroup_symbol (str) – A spacegroup symbol
- Returns:
A latex formatted spacegroup with proper subscripts and overlines.
- str_delimited(results, header=None, delimiter='\t')[source]
Given a tuple of tuples, generate a delimited string form. >>> results = [[“a”,”b”,”c”],[“d”,”e”,”f”],[1,2,3]] >>> print(str_delimited(results,delimiter=”,”)) a,b,c d,e,f 1,2,3
- Parameters:
result – 2d sequence of arbitrary types.
header – optional header
- Returns:
Aligned string output in a table-like format.
- transformation_to_string(matrix, translation_vec=(0, 0, 0), components=('x', 'y', 'z'), c='', delim=',')[source]
Convenience method. Given matrix returns string, e.g. x+2y+1/4 :param matrix :param translation_vec :param components: either (‘x’, ‘y’, ‘z’) or (‘a’, ‘b’, ‘c’) :param c: optional additional character to print (used for magmoms) :param delim: delimiter :return: xyz string
- unicodeify(formula)[source]
Generates a formula with unicode subscripts, e.g. Fe2O3 is transformed to Fe₂O₃. Does not support formulae with decimal points.
Note that Composition now has a to_unicode_string() method that may be used instead.
- Parameters:
formula –
- Returns:
- unicodeify_spacegroup(spacegroup_symbol)[source]
Generates a unicode formatted spacegroup. E.g., P2$_{1}$/c is converted to P2₁/c and P$\overline{1}$ is converted to P̅1.
Note that SymmetryGroup now has a to_unicode_string() method that may be called instead.
- Parameters:
spacegroup_symbol (str) – A spacegroup symbol as LaTeX
- Returns:
A unicode spacegroup with proper subscripts and overlines.
- unicodeify_species(specie_string)[source]
Generates a unicode formatted species string, with appropriate superscripts for oxidation states.
Note that Species now has a to_unicode_string() method that may be used instead.
- Parameters:
specie_string (str) – Species string, e.g. O2-
- Returns:
Species string, e.g. O²⁻