Field Detail

• unitCellParams

  protected float[] unitCellParams

• matrixCartesianToFractional

  public javajs.util.M4 matrixCartesianToFractional

• matrixFractionalToCartesian

  public javajs.util.M4 matrixFractionalToCartesian

• volume

  public double volume

• toRadians

  protected static final float toRadians

  See Also:

  Constant Field Values

• na

  private int na

• nb

  private int nb

• nc

  private int nc

• a

  protected float a

• b

  protected float b

• c

  protected float c

• alpha

  protected float alpha

• beta

  protected float beta

• gamma

  protected float gamma

• cosAlpha

  protected double cosAlpha

• sinAlpha

  protected double sinAlpha

• cosBeta

  protected double cosBeta

• sinBeta

  protected double sinBeta

• cosGamma

  protected double cosGamma

• sinGamma

  protected double sinGamma

• cA_

  protected double cA_

• cB_

  protected double cB_

• a_

  protected double a_

• b_

  protected double b_

• c_

  protected double c_

• dimension

  protected int dimension

• fractionalOrigin

  private javajs.util.P3 fractionalOrigin

• matrixCtoFANoOffset

  protected javajs.util.M4 matrixCtoFANoOffset

• matrixFtoCNoOffset

  protected javajs.util.M4 matrixFtoCNoOffset

• INFO_DIMENSIONS

  public static final int INFO_DIMENSIONS

  See Also:

  Constant Field Values

• INFO_GAMMA

  public static final int INFO_GAMMA

  See Also:

  Constant Field Values

• INFO_BETA

  public static final int INFO_BETA

  See Also:

  Constant Field Values

• INFO_ALPHA

  public static final int INFO_ALPHA

  See Also:

  Constant Field Values

• INFO_C

  public static final int INFO_C

  See Also:

  Constant Field Values

• INFO_B

  public static final int INFO_B

  See Also:

  Constant Field Values

• INFO_A

  public static final int INFO_A

  See Also:

  Constant Field Values

• SLOP

  public static final float SLOP

  See Also:

  Constant Field Values

• SLOP1

  private static final float SLOP1

  See Also:

  Constant Field Values

Constructor Detail

• SimpleUnitCell

  protected SimpleUnitCell()

Method Detail

• isSupercell

  public boolean isSupercell()

• isValid

  public static boolean isValid​(float[] parameters)

• newA

  public static SimpleUnitCell newA​(float[] params)

  Parameters:

  params - len = 6 [a b c alpha beta gamma] or len = 15 [-1 0 0 0 0 0 va vb vc] or len = 22 [a b c alpha beta gamma m00 m01 .. m33] and/or len = 25 [...................... na nb nc]

  Returns:

  a simple unit cell

• init

  protected void init​(float[] params)

• setParamsFromMatrix

  private void setParamsFromMatrix()

• setABC

  private void setABC​(javajs.util.V3 va,
                      javajs.util.V3 vb,
                      javajs.util.V3 vc)

• setCellParams

  private void setCellParams()

• getFractionalOrigin

  public javajs.util.T3 getFractionalOrigin()

• toSupercell

  public javajs.util.P3 toSupercell​(javajs.util.P3 fpt)

  convenience return only after changing fpt

  Parameters:

  fpt -

  Returns:

  adjusted fpt

• toCartesian

  public final void toCartesian​(javajs.util.T3 pt,
                                boolean ignoreOffset)

• toFractionalM

  public void toFractionalM​(javajs.util.M4 m)

• toFractional

  public final void toFractional​(javajs.util.T3 pt,
                                 boolean isAbsolute)

• isPolymer

  public boolean isPolymer()

• isSlab

  public boolean isSlab()

• getUnitCellParams

  public final float[] getUnitCellParams()

• getUnitCellAsArray

  public final float[] getUnitCellAsArray​(boolean vectorsOnly)

• getInfo

  public final float getInfo​(int infoType)

• ijkToPoint3f

  public static void ijkToPoint3f​(int nnn,
                                  javajs.util.P3 cell,
                                  int offset)

  Expanded cell notation: 111 - 1000 --> center 5,5,5; range 0 to 9 or -5 to +4 1000000 - 1999999 --> center 50,50,50; range 0 to 99 or -50 to +49 1000000000 - 1999999999 --> center 500, 500, 500; range 0 to 999 or -500 to +499

  Parameters:

  nnn -

  cell -

  offset - 0 or 1 typically; < 0 means "apply no offset"

• getCellWeight

  public static float getCellWeight​(javajs.util.P3 pt)

  calculate weighting of 1 (interior), 0.5 (face), 0.25 (edge), or 0.125 (vertex)

  Parameters:

  pt - // * @param tolerance fractional allowance to consider this on an edge

  Returns:

  weighting

• getReciprocal

  public static javajs.util.T3[] getReciprocal​(javajs.util.T3[] abc,
                                               javajs.util.T3[] ret,
                                               float scale)

• setOabc

  public static javajs.util.T3[] setOabc​(java.lang.String abcabg,
                                         float[] params,
                                         javajs.util.T3[] ucnew)

  set cell vectors by string

  Parameters:

  abcabg - "a=...,b=...,c=...,alpha=...,beta=..., gamma=..." or null

  params - to use if not null

  ucnew - to create and return; null if only to set params

  Returns:

  T3[4] origin, a, b c