Rev 7246 | Show entire file | Ignore whitespace | Details | Blame | Last modification | View Log | RSS feed
Rev 7246 | Rev 7292 | ||
---|---|---|---|
Line 112... | Line 112... | ||
112 | { |
112 | { |
113 | writeNative(new BufferedWriter(new OutputStreamWriter(ostr)),mol); |
113 | writeNative(new BufferedWriter(new OutputStreamWriter(ostr)),mol); |
114 | } |
114 | } |
115 | public static void writeNative(BufferedWriter out,Molecule mol) throws IOException |
115 | public static void writeNative(BufferedWriter out,Molecule mol) throws IOException |
116 | { |
116 | { |
117 | DecimalFormat |
117 | DecimalFormat fmt = new DecimalFormat("0.0000",new DecimalFormatSymbols(Locale.US)); |
118 | 118 | ||
119 | out.write("SketchEl!("+mol.numAtoms()+","+mol.numBonds()+")\n"); |
119 | out.write("SketchEl!("+mol.numAtoms()+","+mol.numBonds()+")\n"); |
120 | for (int n=1;n<=mol.numAtoms();n++) |
120 | for (int n=1;n<=mol.numAtoms();n++) |
121 | { |
121 | { |
122 | String hy=mol.atomHExplicit(n)!=Molecule.HEXPLICIT_UNKNOWN ? ("e"+mol.atomHExplicit(n)) : ("i"+mol.atomHydrogens(n)); |
122 | String hy=mol.atomHExplicit(n)!=Molecule.HEXPLICIT_UNKNOWN ? ("e"+mol.atomHExplicit(n)) : ("i"+mol.atomHydrogens(n)); |