org.jmol.symmetry
Class UnitCell
java.lang.Object
org.jmol.util.SimpleUnitCell
org.jmol.symmetry.UnitCell
class UnitCell
- extends SimpleUnitCell
a class private to the org.jmol.symmetry package
to be accessed only through the SymmetryInterface API
adds vertices and offsets orientation,
and a variety of additional calculations that in
principle could be put in SimpleUnitCell
if desired, but for now are in this optional package.
Fields inherited from class org.jmol.util.SimpleUnitCell |
a, a_, alpha, b, b_, beta, c, c_, cA_, cB_, cosAlpha, cosBeta, cosGamma, dimension, gamma, INFO_A, INFO_ALPHA, INFO_B, INFO_BETA, INFO_C, INFO_DIMENSIONS, INFO_GAMMA, matrixCartesianToFractional, matrixCtoFAbsolute, matrixFractionalToCartesian, matrixFtoCAbsolute, notionalUnitcell, sinAlpha, sinBeta, sinGamma, toRadians, volume |
Constructor Summary |
UnitCell(float[] notionalUnitcell)
|
Method Summary |
private void |
calcUnitcellVertices()
|
boolean |
checkDistance(javax.vecmath.Point3f f1,
javax.vecmath.Point3f f2,
float distance,
float dx,
int iRange,
int jRange,
int kRange,
javax.vecmath.Point3f ptOffset)
|
(package private) java.lang.String |
dumpInfo(boolean isFull)
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(package private) javax.vecmath.Point3f[] |
getCanonicalCopy(float scale)
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(package private) javax.vecmath.Point3f |
getCartesianOffset()
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(package private) java.lang.Object[] |
getEllipsoid(float[] parBorU)
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java.lang.Object[] |
getEllipsoid(javax.vecmath.Vector3f[] vectors,
float a,
float b,
float c)
|
(package private) javax.vecmath.Point3f |
getFractionalOffset()
|
javax.vecmath.Point3f |
getUnitCellMultiplier()
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(package private) javax.vecmath.Point3f[] |
getVertices()
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(package private) void |
setAllFractionalRelative(boolean TF)
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(package private) void |
setMinMaxLatticeParameters(javax.vecmath.Point3i minXYZ,
javax.vecmath.Point3i maxXYZ)
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(package private) void |
setOffset(int nnn)
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(package private) void |
setOffset(javax.vecmath.Point3f pt)
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(package private) void |
setOrientation(javax.vecmath.Matrix3f mat)
|
private static float |
toFractional(float x)
|
(package private) void |
toUnitCell(javax.vecmath.Point3f pt,
javax.vecmath.Point3f offset)
when offset is null, |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
vertices
private javax.vecmath.Point3f[] vertices
cartesianOffset
private javax.vecmath.Point3f cartesianOffset
fractionalOffset
private javax.vecmath.Point3f fractionalOffset
allFractionalRelative
private boolean allFractionalRelative
unitCellMultiplier
private javax.vecmath.Point3f unitCellMultiplier
twoP2
private static final double twoP2
- See Also:
- Constant Field Values
UnitCell
UnitCell(float[] notionalUnitcell)
setOrientation
void setOrientation(javax.vecmath.Matrix3f mat)
toUnitCell
final void toUnitCell(javax.vecmath.Point3f pt,
javax.vecmath.Point3f offset)
- when offset is null,
- Parameters:
pt
- offset
-
setAllFractionalRelative
void setAllFractionalRelative(boolean TF)
setOffset
void setOffset(javax.vecmath.Point3f pt)
setOffset
void setOffset(int nnn)
setMinMaxLatticeParameters
void setMinMaxLatticeParameters(javax.vecmath.Point3i minXYZ,
javax.vecmath.Point3i maxXYZ)
dumpInfo
final java.lang.String dumpInfo(boolean isFull)
getVertices
javax.vecmath.Point3f[] getVertices()
getCartesianOffset
javax.vecmath.Point3f getCartesianOffset()
getFractionalOffset
javax.vecmath.Point3f getFractionalOffset()
getEllipsoid
java.lang.Object[] getEllipsoid(float[] parBorU)
getEllipsoid
public java.lang.Object[] getEllipsoid(javax.vecmath.Vector3f[] vectors,
float a,
float b,
float c)
getCanonicalCopy
javax.vecmath.Point3f[] getCanonicalCopy(float scale)
toFractional
private static float toFractional(float x)
calcUnitcellVertices
private void calcUnitcellVertices()
checkDistance
public boolean checkDistance(javax.vecmath.Point3f f1,
javax.vecmath.Point3f f2,
float distance,
float dx,
int iRange,
int jRange,
int kRange,
javax.vecmath.Point3f ptOffset)
- Parameters:
f1
- f2
- distance
- dx
- iRange
- jRange
- kRange
- ptOffset
- TODO
- Returns:
- TRUE if pt has been set.
getUnitCellMultiplier
public javax.vecmath.Point3f getUnitCellMultiplier()