`pyqmmm.qm.xyz_flipper`¶

Reverses an xyz trajectory, for example if it was run backwards for better convergence.

Module Contents¶

`read_xyz`(file)	Read an xyz trajectory file and return a list of frames.
`write_xyz`(file, frames)	Write frames to an xyz trajectory file.
`xyz_flipper`(input_file)	Takes an xyz file and reverses the order of the frames.

pyqmmm.qm.xyz_flipper.read_xyz(file)[source]¶

Read an xyz trajectory file and return a list of frames.

Parameters:: file (str) – The name of the xyz file to read.
Returns:: frames – A list of tuples containing the number of atoms, title, and atom lines for each frame.
Return type:: list

pyqmmm.qm.xyz_flipper.write_xyz(file, frames)[source]¶

Write frames to an xyz trajectory file.

Parameters:

file (str) – The name of the output xyz file.
frames (list) – A list of tuples containing the number of atoms, title, and atom lines for each frame.

pyqmmm.qm.xyz_flipper.xyz_flipper(input_file)[source]¶

Takes an xyz file and reverses the order of the frames.

Parameters:: input_file (str) – The name of the input xyz file to reverse.

Notes

The input file should be an xyz trajectory file, usually named scan_optim in TeraChem. The output file will be named as “{input_file}_reversed.xyz”.