March 29, 2024, 08:38:20 AM
Forum Rules: Read This Before Posting


Topic: Platon / Structure Tidy  (Read 8682 times)

0 Members and 1 Guest are viewing this topic.

Offline Rudi

  • Regular Member
  • ***
  • Posts: 23
  • Mole Snacks: +2/-0
  • Gender: Male
Platon / Structure Tidy
« on: October 04, 2007, 12:52:19 PM »
Hi! Is here anyone who use Structure Tidy implemented in the Platon program package?

I don't fully understand this and unfortunatly it's not documentated in the Platon manual as far as I know.


Offline AWK

  • Retired Staff
  • Sr. Member
  • *
  • Posts: 7979
  • Mole Snacks: +555/-93
  • Gender: Male
AWK

Offline Rudi

  • Regular Member
  • ***
  • Posts: 23
  • Mole Snacks: +2/-0
  • Gender: Male
Re: Platon / Structure Tidy
« Reply #2 on: October 05, 2007, 01:42:35 PM »
AWK, thank you for your answer. Did you ever use Structure Tidy?

I read in my res-file or cif-file whatever with Platon. When I choose Structure Tidy from the Platon graphical menue, two files are created: name.lis and name.sty

In the lis-file different sets with coordinates are present. Is it necessary to paste the last one into a new ins-file by hand and continue structure refinement?

And what is about this sty-file?

Is Structure Tidy even suitable for molecular structures or just for pure inorganic structures like the example in your link KNaV2O6?

Offline AWK

  • Retired Staff
  • Sr. Member
  • *
  • Posts: 7979
  • Mole Snacks: +555/-93
  • Gender: Male
Re: Platon / Structure Tidy
« Reply #3 on: October 08, 2007, 09:38:27 AM »
Structure tidy subroutine is intended for standarization of inorganic structures only (limit 150 atoms) and on the base of Wyckoff sequences for comparison with ther other wyckoff sequences. File*.sty should contain your coordinated. File *.lis conatins eventually new coordinated according to rules formulated by Parthé & Gelato [Acta Cryst. (1984). A40, 169-183]
I do not know, if refinement with new generated positions is possible.
There is no use of structure tidy for organic structures.
AWK

Sponsored Links