Class WyckoffFinder

java.lang.Object
org.jmol.symmetry.WyckoffFinder

public class WyckoffFinder extends Object
A class to calculate, store, and retrieve Wyckoff information as per BCS nph-trgen at https://www.cryst.ehu.es/cgi-bin/cryst/programs//nph-trgen?gnum=146invalid input: '&what'=wposinvalid input: '&trmat'=2/3a+1/3b+1/3c,-1/3a+1/3b+1/3c,-1/3a-2/3b+1/3cinvalid input: '&unconv'=R%203%20:Rinvalid input: '&from'=ita For the 611 standard setting in ITA GENPOS, we are just reading the json file and loading its information. For setting not found through GENPOS, we calculate the Wyckoff positions.
  • Field Details

    • WYCKOFF_RET_LABEL

      public static final int WYCKOFF_RET_LABEL
      positive numbers will be label characters or '*'
      See Also:
    • WYCKOFF_RET_COORD

      public static final int WYCKOFF_RET_COORD
      See Also:
    • WYCKOFF_RET_COORDS

      public static final int WYCKOFF_RET_COORDS
      See Also:
    • WYCKOFF_RET_ALL_ARRAY

      public static final int WYCKOFF_RET_ALL_ARRAY
      See Also:
    • WYCKOFF_RET_COORDS_ALL

      public static final int WYCKOFF_RET_COORDS_ALL
      See Also:
    • WYCKOFF_RET_GENERAL

      public static final int WYCKOFF_RET_GENERAL
      See Also:
    • WYCKOFF_RET_CENTERING

      public static final int WYCKOFF_RET_CENTERING
      See Also:
    • WYCKOFF_RET_CENTERING_STRING

      public static final int WYCKOFF_RET_CENTERING_STRING
      See Also:
    • WYCKOFF_RET_WITH_MULT

      public static final int WYCKOFF_RET_WITH_MULT
      See Also:
    • centerings

      protected P3[] centerings
    • centeringStr

      protected String[] centeringStr
  • Constructor Details

    • WyckoffFinder

      public WyckoffFinder()
  • Method Details

    • wrap

      protected static SB wrap(String xyz, SB sb)
      Just wrap the coordinate with parentheses.
      Parameters:
      xyz -
      sb -
      Returns:
      sb for continued appending