ZMatrixLine.from_string(string)

to_s

size

initialize

ZMatrix.from_file(filename)

ZMatrix.from_string(string)

to_s

to_geometry

== (zmatrix) #=> true/false

Compares two z-matrices. Both the topology and the coordinates must be identical.

same_topology?(zmatrix) # => true/false

Compares topology of two z-matrices. The topology is considered identical if the z-matrices contain the same atoms in the same order, and all coordinates are defined identicaly. The only thing that can be different are values of the coordinates.

ZMatrix.interpolate(zmat_a, zmat_b, ratio) # => ZMatrix

to_vector

from_vector(vector)

grad_from_cartesian(geometry)

grad_to_vector