to_xyz

Zmat.to_xyz(SN_NeRF=False)

Transforms to cartesian space.

Parameters:SN_NeRF (bool) – Use the Self-Normalizing Natural Extension Reference Frame algorithm [1]. In theory this means 30 % less floating point operations, but since this module is in python, floating point operations are not the rate determining step. Nevertheless it is a more elegant method than the “intuitive” conversion. Could make a difference in the future when certain functions will be implemented in Fortran. Returns:Reindexed version of the zmatrix. Return type:Cartesian

[1]	Parsons J, Holmes JB, Rojas JM, Tsai J, Strauss CE (2005). Practical conversion from torsion space to Cartesian space for in silico protein synthesis. J Comput Chem. 26(10) , 1063-8. doi:10.1002/jcc.20237