smparker / orient-molecule Goto Github PK

Hi,

thanks, for uploading the useful code.

I am trying to use the code and rotate a molecule around a defined vector. According to the manual, this should be done as:
python orient.py geom.xyz -rv

It is not clear, however, how the values related to angle and x,y,z should be used, e.g.

python orient.py geom.xyz -rv 30 0 0 1
python orient.py geom.xyz -rv 30 [0 0 1]
python orient.py geom.xyz -rv 30 [0, 0, 1]
python orient.py geom.xyz -rv [30 0 0 1]
, ....

I have tried many versions and none of them is working. Can you please specify the correct notation?

Many thanks

Dear Sir,
I am not sure how to use the following capability shown in the readme.

• translations

  • by any specified vector

Could you show an example?
Thanks in advance,
Rafael RP

I needed the masses of some elements beyond Xe and I took a few minutes to complete the whole periodic table. I attach the diff file in case you want to use it.
orient.txt