class chemcoord.zmat_functions.Zmat(init)[source]

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