public class MolWriter
extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
private int[] |
connections |
private javajs.util.P3 |
ptTemp |
private javajs.util.T3 |
vNorm |
private javajs.util.T3 |
vTemp |
private Viewer |
vwr |
Constructor and Description |
---|
MolWriter() |
Modifier and Type | Method and Description |
---|---|
boolean |
addMolFile(int iModel,
javajs.util.SB mol,
javajs.util.BS bsAtoms,
javajs.util.BS bsBonds,
boolean asV3000,
boolean asJSON,
boolean noAromatic,
javajs.util.Quat q) |
private java.lang.String |
getAtomParity(Atom a) |
private java.lang.String |
getAtomPropertyAsString(Atom a,
int tok) |
private void |
getAtomRecordMOL(int iModel,
ModelSet ms,
javajs.util.SB mol,
int n,
Atom a,
javajs.util.Quat q,
javajs.util.P3 pTemp,
boolean asV3000,
boolean asJSON,
javajs.util.SB atomValues,
int tokValue,
boolean asSDF) |
private void |
getBondRecordMOL(javajs.util.SB mol,
int n,
Bond b,
int[] atomMap,
boolean asV3000,
boolean asJSON,
boolean noAromatic) |
private void |
output80CharWrap(javajs.util.SB mol,
java.lang.String data,
int maxN) |
private void |
outputLines(javajs.util.SB mol,
java.lang.String data,
int maxN) |
MolWriter |
setViewer(Viewer vwr) |
private Viewer vwr
private javajs.util.P3 ptTemp
private javajs.util.T3 vNorm
private javajs.util.T3 vTemp
private int[] connections
public boolean addMolFile(int iModel, javajs.util.SB mol, javajs.util.BS bsAtoms, javajs.util.BS bsBonds, boolean asV3000, boolean asJSON, boolean noAromatic, javajs.util.Quat q)
private void getAtomRecordMOL(int iModel, ModelSet ms, javajs.util.SB mol, int n, Atom a, javajs.util.Quat q, javajs.util.P3 pTemp, boolean asV3000, boolean asJSON, javajs.util.SB atomValues, int tokValue, boolean asSDF)
private java.lang.String getAtomParity(Atom a)
private java.lang.String getAtomPropertyAsString(Atom a, int tok)
private void getBondRecordMOL(javajs.util.SB mol, int n, Bond b, int[] atomMap, boolean asV3000, boolean asJSON, boolean noAromatic)
private void output80CharWrap(javajs.util.SB mol, java.lang.String data, int maxN)
mol
- data
- maxN
- 80 for multi-line wrap; something smaller for single line outputprivate void outputLines(javajs.util.SB mol, java.lang.String data, int maxN)