• RE: Deeper Crystal Search Configuration

    Hi Richard,

    Neat, I made up a similar filter after a search with a crystal before.

    The only problem with this is a crystal is needed to be searched before a filter can be done...

    To be able to do this would I need to setup a specific SQL query if I just wanted to just get all on formula or crystal system?

    Might be more a functionality request but allowing the crystal base search to not need defined reduced cell values. Just queries and compares based on what is instantiated inside a crystal on the search.

    Thanks,
    Dean

  • RE: Deeper Crystal Search Configuration

    Hi Richard,

    Understood, I can see that now. I came up with a little hack of just setting the tolerances to max when searching on a crystal to just find on formula and/or spacegroup. I am not proud of that so maybe some proper method would be nice!

    I have not done any SQL in a while. If you could send over a prototype of a procedure that would be very helpful.

    Thanks,
    Dean

  • RE: Deeper Crystal Search Configuration

    Hi Richard,

    Thanks for the reply!

    To better explain the problem is I wish to configure a crystal to have the criteria of some lattice parameters, chemical formulae, spacegroup or some to none of these at all. Then search based on this new crystal configuration. 

    Is there a way to be searching only on a spacegroup and/or chemical formulae?

    A really good question to be sure is when searching with a crystal does the structure compare all similarity with crystal values? or does it only compare against the ReducedCell values...

    I can just filter nicely like you mentioned on these extra parameters for now, as it is unlikely I would not have done a lattice parameters search already.

    Thanks,
    Dean

  • Deeper Crystal Search Configuration

    Hello,

    New to using the CCDC and was currently using reduced cell search with just passing unit cell parameters. I now wish to search on extra information. Such as Chemical formula, space group etc

    My original idea was too just create my own Crystal class and instantiate what I need from that.

    Then run the searcher on that instantiated Crystal.

    I saw in the documentation however that it is unlikely I will be needed to create a crystal directly...

    Is there a proper way I should be manipulating a Crystal class for searching? or is there alternatives to searching on unit cell values and additionally restricting in the search?


    Let me know if my efforts are misguided!

    Thanks,
    Dean