public static void WriteCMLXML(System.IO.StreamWriter output, Molecule mol) { output.Write("<cml>\n"); output.Write(" <molecule xmlns=\"http://www.xml-cml.org/schema/cml2/core\">\n"); output.Write(" <atomArray>\n"); for (int n = 1; n <= mol.NumAtoms(); n++) { output.Write(" <atom id=\"a" + n + "\" elementType=\"" + mol.AtomElement(n) + "\"" + " x2=\"" + mol.AtomX(n) + "\" y2=\"" + mol.AtomY(n) + "\" hydrogenCount=\"" + mol.AtomHydrogens(n) + "\"/>\n"); } output.Write(" </atomArray>\n"); output.Write(" <bondArray>\n"); for (int n = 1; n <= mol.NumBonds(); n++) { output.Write(" <bond id=\"b" + n + "\" atomRefs2=\"a" + mol.BondFrom(n) + " a" + mol.BondTo(n) + "\" order=\"" + mol.BondOrder(n) + "\"/>\n"); } output.Write(" </bondArray>\n"); output.Write(" </molecule>\n"); output.Write("</cml>\n"); output.Flush(); }
public static void WriteNative(System.IO.StreamWriter output, Molecule mol) { //UPGRADE_ISSUE: Class 'java.text.DecimalFormat' was not converted. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1000_javatextDecimalFormat'" //UPGRADE_ISSUE: Constructor 'java.text.DecimalFormat.DecimalFormat' was not converted. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1000_javatextDecimalFormat'" // DecimalFormat fmt = new DecimalFormat("0.0000"); string fmtStr = "N4"; output.Write("SketchEl!(" + mol.NumAtoms() + "," + mol.NumBonds() + ")\n"); for (int n = 1; n <= mol.NumAtoms(); n++) { System.String hy = mol.AtomHExplicit(n) != Molecule.HEXPLICIT_UNKNOWN?("e" + mol.AtomHExplicit(n)):("i" + mol.AtomHydrogens(n)); output.Write(mol.AtomElement(n) + "=" + mol.AtomX(n).ToString(fmtStr) + "," + mol.AtomY(n).ToString(fmtStr) + ";" + mol.AtomCharge(n) + "," + mol.AtomUnpaired(n) + "," + hy + "\n"); } for (int n = 1; n <= mol.NumBonds(); n++) { output.Write(mol.BondFrom(n) + "-" + mol.BondTo(n) + "=" + mol.BondOrder(n) + "," + mol.BondType(n) + "\n"); } output.Write("!End\n"); output.Flush(); }