viperleed.calc.lib.base

Contains generic functions used in the TensErLEED scripts.

Functions

addUnequalPoints(l1, l2, eps[, uniqueLists])	Adds all points from l1 to l2, if they are not already in l2 (+- epsilon).
add_edges_and_corners(cartesian, fractional, ...)	Add atoms at edges and corners to the Cartesian coordinates given.
angle(v1, v2)	Returns the angle between two 2D vectors
available_cpu_count()	Number of available virtual or physical CPUs on this system, i.e. user/real as output by time(1) when called with an optimally scaling userspace-only program.
collapse(cartesians, ucell[, ucell_inv, method])	Collapse Cartesian coordinates to the base cell.
collapse_fractional(coordinates[, method, ...])	Collapse fractional coordinates to the base cell.
copytree_exists_ok(source, destination)	Copy the whole tree at the source directory to destination.
cosvec(x, y)	Returns the cosine of the angle between two vectors
dict_equal(d1, d2)	Checks whether two dictionaries are equal, i.e. contain the same set of keys with the same values.
dist_from_line(p1, p2, r)	Calculates the distance of a point from a line, with the line defined by two other points.
ensure_integer_matrix(matrix[, eps])	Return a rounded version of matrix.
fortranContLine(s)	Takes a sting that might be too long to fit on a single line of fortran code and splits it into continuation lines as necessary.
get_elapsed_time_str(t)	Takes float time in seconds, returns a formatted string giving the elapsed times in minutes, hours or seconds, as appropriate.
lcm(a, b)	Calculate the lowest common multiple of two integers a and b
make_unique_list(w_duplicates)	Helper function to remove duplicates from list.
max_diff(list_)	Find the index in a list such that list[i] - list[i-1] is the largest value difference in the list (after sorting).
pairwise(iterable)	Return a generator of pairs of subsequent elements.
parent_name(dotted_name[, remove])	Return a version of dotted_name with the last attribute removed.
parseMathSqrt(s)
range_to_str(il)	Takes a list of integers, sorts them and returns a string short form.
readIntLine(line[, width])	Reads an (arbitrary length) line of integers with fixed width.
readIntRange(s)	Takes a string, returns a list of integers.
readToExc(llist)	For reading PARAMETERS files; takes a list, returns elements until the first one that starts with an exclamation mark.
readVector(s[, ucell, defRelaltive])	Takes a string 'xyz[f1 f2 f3]', 'abc[f1 f2 f3]' or just '[f1 f2 f3]' and returns the corresponding vector in cartesian coordinates, or None if the string cannot be parsed.
recombineListElements(llist, com)	Takes a list, checks in each element whether the first/last characters are the given combination character, and if so, combines list elements with the list element before/after.
rotation_matrix(angle[, dim])	Returns a (2x2) matrix for in-plane rotation of the given rotation angle.
rotation_matrix_order(order[, dim])	Returns a (2x2) matrix for in-plane rotation of the given rotation order.
splitMaxRight(s, sep)	Same as s.split(sep, maxsplit=1), but splitting at the first instance from the right.
splitSublists(llist, sep)	Takes a list and a separator, splits strings in the list by the separator, returns results as list of lists
split_string_range(range_string)	Return start and stop as strings from "start:stop" or "start-stop".
strip_comments(line)	Return the part of line to the left of comments.

Classes

BackwardsReader(file[, blksize, encoding])	Simple class for reading a large file in reverse without having to read the entire file to memory.
CustomLogFormatter([fmt, datefmt, style, ...])	Logging Formatter for level-dependent message formatting

Exceptions

NonIntegerMatrixError	A matrix that should have integer values does not.
SingularMatrixError	A matrix that needs inversion is singular.