Author Topic: Steinhardt order parameters  (Read 40 times)

avik

  • Newbie
  • *
  • Posts: 1
Steinhardt order parameters
« on: September 14, 2018, 06:19:58 PM »
Is it possible to calculate the Steinhardt order parameters (Phys. Rev. B 28 784–805) from OVITO?


Alexander Stukowski

  • Administrator
  • Sr. Member
  • *****
  • Posts: 464
Re: Steinhardt order parameters
« Reply #1 on: September 15, 2018, 10:39:00 AM »
No, Steinhardt parameter calculation is currently not a built-in function of OVITO.

If you are interested in doing this calculation with OVITO, it would be possible to write a user-defined modifier function in Python that implements the calculation of the Steinhardt parameters. The scripting documentation contains a code example demonstrating the calculation of a local order parameter from the neighbor vectors of an atom, which can serve as a good starting point:

Ovito 3.0-dev:
http://ovito.org/manual_testing/python/introduction/examples.html#example-m2-custom-order-parameter-calculation

Ovito 2.9.0:
http://ovito.org/manual/python/introduction/examples.html#implementing-an-advanced-analysis-modifier

Alexander Stukowski

  • Administrator
  • Sr. Member
  • *****
  • Posts: 464
Re: Steinhardt order parameters
« Reply #2 on: September 15, 2018, 10:44:01 AM »
This is not related to OVITO, but here is a simple C++ code I wrote more than 6 years ago for a review paper which can calculate the Steinhardt parameters (at least some of them):

http://asa.ovito.org