Zmat

class chemcoord.zmat_functions.Zmat(init)

The main class for dealing with internal coordinates.

Chemical Methods

build_list()	Return the buildlist which is necessary to create this Zmat
change_numbering([new_index, inplace])	Change numbering to a new index.
add_data([list_of_columns, inplace])	Adds a column with the requested data.
read_zmat(inputfile[, implicit_index])	Reads a zmat file.
to_xyz([SN_NeRF])	Transforms to cartesian space.
write(outputfile[, implicit_index])	Writes the zmatrix into a file.

Technical Methods

__init__(init)	How to initialize a Zmat instance.
index	Returns the index.
columns	Returns the columns.
replace([to_replace, value, inplace, limit, ...])	Replace values given in ‘to_replace’ with ‘value’.
sort_index([axis, level, ascending, ...])	Sort object by labels (along an axis)
set_index(keys[, drop, append, inplace, ...])	Set the DataFrame index (row labels) using one or more existing columns.
append(other[, ignore_index, verify_integrity])	Append rows of other to the end of this frame, returning a new object.
insert(loc, column, value[, ...])	Insert column into DataFrame at specified location.
sort_values(by[, axis, ascending, inplace, ...])	Sort by the values along either axis