public class SmilesMeasure extends Object
Modifier and Type | Field and Description |
---|---|
(package private) int |
index |
private int[] |
indices |
(package private) boolean |
isNot |
private float[] |
minmax |
(package private) int |
nPoints |
private javajs.util.P3[] |
points |
private static float |
radiansPerDegree |
(package private) SmilesSearch |
search |
(package private) int |
type |
(package private) static String |
TYPES |
Constructor and Description |
---|
SmilesMeasure(SmilesSearch search,
int index,
int type,
boolean isNot,
float[] minmax) |
Modifier and Type | Method and Description |
---|---|
(package private) boolean |
addPoint(int index) |
(package private) boolean |
check() |
static float |
setTorsionData(javajs.util.T3 pt1a,
javajs.util.T3 pt1,
javajs.util.T3 pt2,
javajs.util.T3 pt2a,
VTemp v,
boolean withDihedral)
calculate temporary points
|
String |
toString() |
SmilesSearch search
int nPoints
int type
int index
boolean isNot
private int[] indices
static final String TYPES
private final float[] minmax
private static final float radiansPerDegree
private final javajs.util.P3[] points
SmilesMeasure(SmilesSearch search, int index, int type, boolean isNot, float[] minmax)
boolean addPoint(int index)
boolean check()
public static float setTorsionData(javajs.util.T3 pt1a, javajs.util.T3 pt1, javajs.util.T3 pt2, javajs.util.T3 pt2a, VTemp v, boolean withDihedral)
pt1a
- pt1
- pt2
- pt2a
- v
- withDihedral
-