public class MoleculeAligner
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
static javax.vecmath.Vector2d |
X_AXIS |
static javax.vecmath.Vector2d |
Y_AXIS |
Modifier and Type | Method and Description |
---|---|
static void |
alignToAxis(org.openscience.cdk.interfaces.IAtomContainer atomContainer,
javax.vecmath.Vector2d axisFrom,
javax.vecmath.Vector2d axisTo,
javax.vecmath.Point2d center) |
static void |
alignToMaxWidth(org.openscience.cdk.interfaces.IAtomContainer atomContainer,
javax.vecmath.Vector2d axis) |
static void |
alignToMinAreaBox(org.openscience.cdk.interfaces.IAtomContainer atomContainer,
javax.vecmath.Vector2d axis)
Finds the minimum-area bounding box of the atom container and uses the
longest side as the central axis.
|
static javax.vecmath.Vector2d |
getMaxWidthVector(org.openscience.cdk.interfaces.IAtomContainer atomContainer) |
static double |
getMinAngle(javax.vecmath.Vector2d axisFrom,
javax.vecmath.Vector2d axisTo)
Given two axes as vectors, calculate the minimum angle needed to rotate
one onto the other.
|
public static final javax.vecmath.Vector2d X_AXIS
public static final javax.vecmath.Vector2d Y_AXIS
public static void alignToMinAreaBox(org.openscience.cdk.interfaces.IAtomContainer atomContainer, javax.vecmath.Vector2d axis)
atomContainer
- the atoms to alignaxis
- the axis to align topublic static javax.vecmath.Vector2d getMaxWidthVector(org.openscience.cdk.interfaces.IAtomContainer atomContainer)
atomContainer
- public static void alignToMaxWidth(org.openscience.cdk.interfaces.IAtomContainer atomContainer, javax.vecmath.Vector2d axis)
atomContainer
- axis
- public static double getMinAngle(javax.vecmath.Vector2d axisFrom, javax.vecmath.Vector2d axisTo)
axisFrom
vector is treated as a line
- so both directions along it are considered - while the
axisTo
vector is treated as a vector.axisFrom
- axisTo
- public static void alignToAxis(org.openscience.cdk.interfaces.IAtomContainer atomContainer, javax.vecmath.Vector2d axisFrom, javax.vecmath.Vector2d axisTo, javax.vecmath.Point2d center)
atomContainer
- axisFrom
- axisTo
- center
-