pymatgen.util.num module¶
This module provides utilities for basic math operations.
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abs_cap
(val, max_abs_val=1)[source]¶ Returns the value with its absolute value capped at max_abs_val. Particularly useful in passing values to trignometric functions where numerical errors may result in an argument > 1 being passed in.
- Parameters
val (float) – Input value.
max_abs_val (float) – The maximum absolute value for val. Defaults to 1.
- Returns
val if abs(val) < 1 else sign of val * max_abs_val.
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make_symmetric_matrix_from_upper_tri
(val)[source]¶ Given a symmetric matrix in upper triangular matrix form as flat array indexes as: [A_xx,A_yy,A_zz,A_xy,A_xz,A_yz] This will generate the full matrix: [[A_xx,A_xy,A_xz],[A_xy,A_yy,A_yz],[A_xz,A_yz,A_zz]
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maxloc
(seq)[source]¶ Return the index of the (first) maximum in seq
>>> assert maxloc([1,3,2,3]) == 1
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min_max_indexes
(seq)[source]¶ Uses enumerate, max, and min to return the indices of the values in a list with the maximum and minimum value:
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minloc
(seq)[source]¶ Return the index of the (first) minimum in seq
>>> assert minloc(range(3)) == 0
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monotonic
(values, mode='<', atol=1e-08)[source]¶ Returns False if values are not monotonic (decreasing|increasing). mode is “<” for a decreasing sequence, “>” for an increasing sequence. Two numbers are considered equal if they differ less that atol.
>>> values = [1.2, 1.3, 1.4] >>> monotonic(values, mode="<") False >>> monotonic(values, mode=">") True
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round_to_sigfigs
(num, sigfigs)[source]¶ Rounds a number rounded to a specific number of significant figures instead of to a specific precision.
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sort_dict
(d, key=None, reverse=False)[source]¶ Sorts a dict by value.
- Parameters
d – Input dictionary
key – Function which takes an tuple (key, object) and returns a value to compare and sort by. By default, the function compares the values of the dict i.e. key = lambda t : t[1]
reverse – Allows to reverse sort order.
- Returns
OrderedDict object whose keys are ordered according to their value.