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Did you know...

Cart to frac

= Overview =

This script will convert the real space orthonormal cartesian coordinates of a selection to the fractional coordinates given the loaded cell symmetry.

Example

# load the script

run cart_to_frac.py

# fetch a protein and test

fetch 1rx1, async=0

# get the coordinates for the organic small
# molecule as fractional coordinates

print cart_to_frac("org")

The Code

<source lang="python"> from pymol import cmd

def cart_to_frac(objSel,quiet=0,_self=cmd):

   """
   Returns an array of fractional atomic coordinates
   for a given object or selection.
   PARAMS
     objSel -- any object or selection
     quiet -- suppress output (default, no)
     _self -- core CMD object; or none
   RETURNS
     Python list of fractional coordinates
   NOTES/EXAMPLES
     cart_to_frac org
     x = cart_to_frac("solvent", quiet=1)
   """
   import numpy
   from numpy import cos, sin, sqrt
   a2r =  ..→
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