FragmentDB/FragmentDB.phil at master · pcxod/FragmentDB · GitHub

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FragmentDB{
  gui{
    location = 'tools'
      .type = str
      .help = The tab item where the FragmentDB GUI shall appear.
    before = 'images'
      .type = str
      .help = The tool before which the FragementDB GUI shall appear.
    }

  fragment{
    fragId = 0
      .type = int
      .help = Database Id of the current fragment.

    use_residue = False
      .type = bool
      .help = Decides wether a residue should be used or not.

    resinum = 0
      .type = int
      .help = Places the fragment in the residue with the respective number.

    resi_class = ""
      .type = str
      .help = Defines the class (name) of the residue.

    frag_part = 0
      .type = int
      .help = Defines the part number of the fragment.

    frag_occ = 1.0
      .type = float
      .help = Defines the occupancy of the whole fragment.

    frag_fvar = 1
      .type = int
      .help = Defines the free variable for the occupancy of a fragment.

    errormessage = ""
      .type = str
      .help = error messages from FragmentDB plugin

    use_dfix = False
      .type = bool
      .help = Enables DFIX/DANG/FLAT restraints calculated from fragments geometry.

    invert = False
      .type = bool
      .help = Inverts the fragment geometry.

    replace = False
      .type = bool
      .help = Enables replace mode.

    rigid = False
      .type = bool
      .help = Put the fragment into a rigid group.

    fvarocc = 11.0
      .type = float
      .help = Defines the shelx free variable/occupancy number

    roff = False
      .type = bool
      .help = Decides if restraints should be applied to the fragment or not.

    revert = False
      .type = bool
      .help = Revertes last structure version.

    }


  new_fragment{

    frag_name = ""
        .type = str
        .help = The name of the fragment.

    frag_atoms = ""
      .type = str
      .help = Insert atoms here like "C1 1 0.3412 1.231 0.9876"

    frag_cell = ""
      .type = str
      .help = Unit cell of the fragment like "12.3 11.23 8.01 90 102.4 90"

    frag_resiclass = ""
      .type = str
      .help = Insert residue class here. Up to four characters and numbers beginning with a character.

    frag_restraints = ""
      .type = str
      .help = Enter restraints here.

    frag_reference = ""
      .type = str
      .help = Reference of the fragment
  }


}