Package org.jmol.adapter.writers
Class MOLWriter
java.lang.Object
org.jmol.adapter.writers.MOLWriter
-
Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionboolean
addMolFile
(String title, int iModel, javajs.util.SB mol, javajs.util.BS bsAtoms, javajs.util.BS bsBonds, boolean asV3000, boolean asJSON, boolean noAromatic, javajs.util.Quat q, boolean is2d) private String
private 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, boolean is2d) private void
output80CharWrap
(javajs.util.SB mol, String data, int maxN) private void
outputLines
(javajs.util.SB mol, String data, int maxN)
-
Field Details
-
vwr
-
ptTemp
private javajs.util.P3 ptTemp -
vNorm
private javajs.util.T3 vNorm -
vTemp
private javajs.util.T3 vTemp -
connections
private int[] connections
-
-
Constructor Details
-
MOLWriter
public MOLWriter()
-
-
Method Details
-
setViewer
-
addMolFile
public boolean addMolFile(String title, int iModel, javajs.util.SB mol, javajs.util.BS bsAtoms, javajs.util.BS bsBonds, boolean asV3000, boolean asJSON, boolean noAromatic, javajs.util.Quat q, boolean is2d) -
getAtomRecordMOL
-
getAtomParity
-
getAtomPropertyAsString
-
getBondRecordMOL
private void getBondRecordMOL(javajs.util.SB mol, int n, Bond b, int[] atomMap, boolean asV3000, boolean asJSON, boolean noAromatic, boolean is2d) -
output80CharWrap
- Parameters:
mol
-data
-maxN
- 80 for multi-line wrap; something smaller for single line output
-
outputLines
-