/// <summary> Rotates a 3D point about a specified line segment by a specified angle.
///
/// The code is based on code available <a href="http://astronomy.swin.edu.au/~pbourke/geometry/rotate/source.c">here</a>.
/// Positive angles are anticlockwise looking down the axis towards the origin.
/// Assume right hand coordinate system.
///
/// </summary>
/// <param name="atom">The atom to rotate
/// </param>
/// <param name="p1"> The first point of the line segment
/// </param>
/// <param name="p2"> The second point of the line segment
/// </param>
/// <param name="angle"> The angle to rotate by (in degrees)
/// </param>
public static void rotate(IAtom atom, Point3d p1, Point3d p2, double angle)
{
double costheta, sintheta;
Point3d r = new Point3d();
r.x = p2.x - p1.x;
r.y = p2.y - p1.y;
r.z = p2.z - p1.z;
normalize(r);
angle = angle * System.Math.PI / 180.0;
costheta = System.Math.Cos(angle);
sintheta = System.Math.Sin(angle);
Point3d p = atom.getPoint3d();
p.x -= p1.x;
p.y -= p1.y;
p.z -= p1.z;
Point3d q = new Point3d(0, 0, 0);
q.x += (costheta + (1 - costheta) * r.x * r.x) * p.x;
q.x += ((1 - costheta) * r.x * r.y - r.z * sintheta) * p.y;
q.x += ((1 - costheta) * r.x * r.z + r.y * sintheta) * p.z;
q.y += ((1 - costheta) * r.x * r.y + r.z * sintheta) * p.x;
q.y += (costheta + (1 - costheta) * r.y * r.y) * p.y;
q.y += ((1 - costheta) * r.y * r.z - r.x * sintheta) * p.z;
q.z += ((1 - costheta) * r.x * r.z - r.y * sintheta) * p.x;
q.z += ((1 - costheta) * r.y * r.z + r.x * sintheta) * p.y;
q.z += (costheta + (1 - costheta) * r.z * r.z) * p.z;
q.x += p1.x;
q.y += p1.y;
q.z += p1.z;
atom.setPoint3d(q);
}
/// <summary> Read a Reaction from a file in MDL RXN format
///
/// </summary>
/// <returns> The Reaction that was read from the MDL file.
/// </returns>
private IMolecule readMolecule(IMolecule molecule)
{
AtomTypeFactory atFactory = null;
try
{
atFactory = AtomTypeFactory.getInstance("mol2_atomtypes.xml", molecule.Builder);
}
catch (System.Exception exception)
{
System.String error = "Could not instantiate an AtomTypeFactory";
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
try
{
System.String line = input.ReadLine();
int atomCount = 0;
int bondCount = 0;
while (line != null)
{
if (line.StartsWith("@<TRIPOS>MOLECULE"))
{
//logger.info("Reading molecule block");
// second line has atom/bond counts?
input.ReadLine(); // disregard the name line
System.String counts = input.ReadLine();
SupportClass.Tokenizer tokenizer = new SupportClass.Tokenizer(counts);
try
{
atomCount = System.Int32.Parse(tokenizer.NextToken());
}
catch (System.FormatException nfExc)
{
System.String error = "Error while reading atom count from MOLECULE block";
//logger.error(error);
//logger.debug(nfExc);
throw new CDKException(error, nfExc);
}
if (tokenizer.HasMoreTokens())
{
try
{
bondCount = System.Int32.Parse(tokenizer.NextToken());
}
catch (System.FormatException nfExc)
{
System.String error = "Error while reading atom and bond counts";
//logger.error(error);
//logger.debug(nfExc);
throw new CDKException(error, nfExc);
}
}
else
{
bondCount = 0;
}
//logger.info("Reading #atoms: ", atomCount);
//logger.info("Reading #bonds: ", bondCount);
//logger.warn("Not reading molecule qualifiers");
}
else if (line.StartsWith("@<TRIPOS>ATOM"))
{
//logger.info("Reading atom block");
for (int i = 0; i < atomCount; i++)
{
line = input.ReadLine().Trim();
SupportClass.Tokenizer tokenizer = new SupportClass.Tokenizer(line);
tokenizer.NextToken(); // disregard the id token
System.String nameStr = tokenizer.NextToken();
System.String xStr = tokenizer.NextToken();
System.String yStr = tokenizer.NextToken();
System.String zStr = tokenizer.NextToken();
System.String atomTypeStr = tokenizer.NextToken();
IAtomType atomType = atFactory.getAtomType(atomTypeStr);
if (atomType == null)
{
atomType = atFactory.getAtomType("X");
//logger.error("Could not find specified atom type: ", atomTypeStr);
}
IAtom atom = molecule.Builder.newAtom("X");
atom.ID = nameStr;
atom.AtomTypeName = atomTypeStr;
atFactory.configure(atom);
try
{
double x = System.Double.Parse(xStr);
double y = System.Double.Parse(yStr);
double z = System.Double.Parse(zStr);
atom.setPoint3d(new Point3d(x, y, z));
}
catch (System.FormatException nfExc)
{
System.String error = "Error while reading atom coordinates";
//logger.error(error);
//logger.debug(nfExc);
throw new CDKException(error, nfExc);
}
molecule.addAtom(atom);
}
}
else if (line.StartsWith("@<TRIPOS>BOND"))
{
//logger.info("Reading bond block");
for (int i = 0; i < bondCount; i++)
{
line = input.ReadLine();
SupportClass.Tokenizer tokenizer = new SupportClass.Tokenizer(line);
tokenizer.NextToken(); // disregard the id token
System.String atom1Str = tokenizer.NextToken();
System.String atom2Str = tokenizer.NextToken();
System.String orderStr = tokenizer.NextToken();
try
{
int atom1 = System.Int32.Parse(atom1Str);
int atom2 = System.Int32.Parse(atom2Str);
double order = 0;
if ("1".Equals(orderStr))
{
order = CDKConstants.BONDORDER_AROMATIC;
}
else if ("2".Equals(orderStr))
{
order = CDKConstants.BONDORDER_DOUBLE;
}
else if ("3".Equals(orderStr))
{
order = CDKConstants.BONDORDER_TRIPLE;
}
else if ("am".Equals(orderStr))
{
order = CDKConstants.BONDORDER_SINGLE;
}
else if ("ar".Equals(orderStr))
{
order = CDKConstants.BONDORDER_AROMATIC;
}
else if ("du".Equals(orderStr))
{
order = CDKConstants.BONDORDER_SINGLE;
}
else if ("un".Equals(orderStr))
{
order = CDKConstants.BONDORDER_SINGLE;
}
else if ("nc".Equals(orderStr))
{
// not connected
order = 0;
}
if (order != 0)
{
molecule.addBond(atom1 - 1, atom2 - 1, order);
}
}
catch (System.FormatException nfExc)
{
System.String error = "Error while reading bond information";
//logger.error(error);
//logger.debug(nfExc);
throw new CDKException(error, nfExc);
}
}
}
line = input.ReadLine();
}
}
catch (System.IO.IOException exception)
{
System.String error = "Error while reading general structure";
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
return(molecule);
}
private IChemModel readChemModel(IChemModel model)
{
int[] atoms = new int[1];
double[] atomxs = new double[1];
double[] atomys = new double[1];
double[] atomzs = new double[1];
double[] atomcharges = new double[1];
int[] bondatomid1 = new int[1];
int[] bondatomid2 = new int[1];
int[] bondorder = new int[1];
int numberOfAtoms = 0;
int numberOfBonds = 0;
try
{
System.String line = input.ReadLine();
while (line != null)
{
SupportClass.Tokenizer st = new SupportClass.Tokenizer(line);
System.String command = st.NextToken();
if ("!Header".Equals(command))
{
//logger.warn("Ignoring header");
}
else if ("!Info".Equals(command))
{
//logger.warn("Ignoring info");
}
else if ("!Atoms".Equals(command))
{
//logger.info("Reading atom block");
// determine number of atoms to read
try
{
numberOfAtoms = System.Int32.Parse(st.NextToken());
//logger.debug(" #atoms: " + numberOfAtoms);
atoms = new int[numberOfAtoms];
atomxs = new double[numberOfAtoms];
atomys = new double[numberOfAtoms];
atomzs = new double[numberOfAtoms];
atomcharges = new double[numberOfAtoms];
for (int i = 0; i < numberOfAtoms; i++)
{
line = input.ReadLine();
SupportClass.Tokenizer atomInfoFields = new SupportClass.Tokenizer(line);
int atomID = System.Int32.Parse(atomInfoFields.NextToken());
atoms[atomID] = System.Int32.Parse(atomInfoFields.NextToken());
//logger.debug("Set atomic number of atom (" + atomID + ") to: " + atoms[atomID]);
}
}
catch (System.Exception exception)
{
//logger.error("Error while reading Atoms block");
//logger.debug(exception);
}
}
else if ("!Bonds".Equals(command))
{
//logger.info("Reading bond block");
try
{
// determine number of bonds to read
numberOfBonds = System.Int32.Parse(st.NextToken());
bondatomid1 = new int[numberOfAtoms];
bondatomid2 = new int[numberOfAtoms];
bondorder = new int[numberOfAtoms];
for (int i = 0; i < numberOfBonds; i++)
{
line = input.ReadLine();
SupportClass.Tokenizer bondInfoFields = new SupportClass.Tokenizer(line);
bondatomid1[i] = System.Int32.Parse(bondInfoFields.NextToken());
bondatomid2[i] = System.Int32.Parse(bondInfoFields.NextToken());
System.String order = bondInfoFields.NextToken();
if ("D".Equals(order))
{
bondorder[i] = 2;
}
else if ("S".Equals(order))
{
bondorder[i] = 1;
}
else if ("T".Equals(order))
{
bondorder[i] = 3;
}
else
{
// ignore order, i.e. set to single
//logger.warn("Unrecognized bond order, using single bond instead. Found: " + order);
bondorder[i] = 1;
}
}
}
catch (System.Exception exception)
{
//logger.error("Error while reading Bonds block");
//logger.debug(exception);
}
}
else if ("!Coord".Equals(command))
{
//logger.info("Reading coordinate block");
try
{
for (int i = 0; i < numberOfAtoms; i++)
{
line = input.ReadLine();
SupportClass.Tokenizer atomInfoFields = new SupportClass.Tokenizer(line);
int atomID = System.Int32.Parse(atomInfoFields.NextToken());
double x = System.Double.Parse(atomInfoFields.NextToken());
double y = System.Double.Parse(atomInfoFields.NextToken());
double z = System.Double.Parse(atomInfoFields.NextToken());
atomxs[atomID] = x;
atomys[atomID] = y;
atomzs[atomID] = z;
}
}
catch (System.Exception exception)
{
//logger.error("Error while reading Coord block");
//logger.debug(exception);
}
}
else if ("!Charges".Equals(command))
{
//logger.info("Reading charges block");
try
{
for (int i = 0; i < numberOfAtoms; i++)
{
line = input.ReadLine();
SupportClass.Tokenizer atomInfoFields = new SupportClass.Tokenizer(line);
int atomID = System.Int32.Parse(atomInfoFields.NextToken());
double charge = System.Double.Parse(atomInfoFields.NextToken());
atomcharges[atomID] = charge;
}
}
catch (System.Exception exception)
{
//logger.error("Error while reading Charges block");
//logger.debug(exception);
}
}
else if ("!End".Equals(command))
{
//logger.info("Found end of file");
// Store atoms
IAtomContainer container = model.Builder.newAtomContainer();
for (int i = 0; i < numberOfAtoms; i++)
{
try
{
IAtom atom = model.Builder.newAtom(IsotopeFactory.getInstance(container.Builder).getElementSymbol(atoms[i]));
atom.AtomicNumber = atoms[i];
atom.setPoint3d(new Point3d(atomxs[i], atomys[i], atomzs[i]));
atom.setCharge(atomcharges[i]);
container.addAtom(atom);
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Object.toString' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
//logger.debug("Stored atom: " + atom);
}
catch (System.Exception exception)
{
//logger.error("Cannot create an atom with atomic number: " + atoms[i]);
//logger.debug(exception);
}
}
// Store bonds
for (int i = 0; i < numberOfBonds; i++)
{
container.addBond(bondatomid1[i], bondatomid2[i], bondorder[i]);
}
ISetOfMolecules moleculeSet = model.Builder.newSetOfMolecules();
moleculeSet.addMolecule(model.Builder.newMolecule(container));
model.SetOfMolecules = moleculeSet;
return(model);
}
else
{
//logger.warn("Skipping line: " + line);
}
line = input.ReadLine();
}
}
catch (System.Exception exception)
{
//logger.error("Error while reading file");
//logger.debug(exception);
}
// this should not happen, file is lacking !End command
return(null);
}
/// <summary> Reads a set of coordinates into ChemFrame.
///
/// </summary>
/// <param name="model">Description of the Parameter
/// </param>
/// <throws> IOException if an I/O error occurs </throws>
/// <throws> CDKException Description of the Exception </throws>
private void readCoordinates(IChemModel model)
{
ISetOfMolecules moleculeSet = model.Builder.newSetOfMolecules();
IMolecule molecule = model.Builder.newMolecule();
System.String line = input.ReadLine();
line = input.ReadLine();
line = input.ReadLine();
line = input.ReadLine();
while (input.Peek() != -1)
{
line = input.ReadLine();
if ((line == null) || (line.IndexOf("-----") >= 0))
{
break;
}
int atomicNumber;
System.IO.StringReader sr = new System.IO.StringReader(line);
SupportClass.StreamTokenizerSupport token = new SupportClass.StreamTokenizerSupport(sr);
token.NextToken();
// ignore first token
if (token.NextToken() == SupportClass.StreamTokenizerSupport.TT_NUMBER)
{
//UPGRADE_WARNING: Data types in Visual C# might be different. Verify the accuracy of narrowing conversions. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1042'"
atomicNumber = (int)token.nval;
if (atomicNumber == 0)
{
// Skip dummy atoms. Dummy atoms must be skipped
// if frequencies are to be read because Gaussian
// does not report dummy atoms in frequencies, and
// the number of atoms is used for reading frequencies.
continue;
}
}
else
{
throw new CDKException("Error while reading coordinates: expected integer.");
}
token.NextToken();
// ignore third token
double x;
double y;
double z;
if (token.NextToken() == SupportClass.StreamTokenizerSupport.TT_NUMBER)
{
x = token.nval;
}
else
{
throw new System.IO.IOException("Error reading x coordinate");
}
if (token.NextToken() == SupportClass.StreamTokenizerSupport.TT_NUMBER)
{
y = token.nval;
}
else
{
throw new System.IO.IOException("Error reading y coordinate");
}
if (token.NextToken() == SupportClass.StreamTokenizerSupport.TT_NUMBER)
{
z = token.nval;
}
else
{
throw new System.IO.IOException("Error reading z coordinate");
}
System.String symbol = "Du";
try
{
symbol = IsotopeFactory.getInstance(model.Builder).getElementSymbol(atomicNumber);
}
catch (System.Exception exception)
{
throw new CDKException("Could not determine element symbol!", exception);
}
IAtom atom = model.Builder.newAtom(symbol);
atom.setPoint3d(new Point3d(x, y, z));
molecule.addAtom(atom);
}
/*
* this is the place where we store the atomcount to
* be used as a counter in the nmr reading
*/
atomCount = molecule.AtomCount;
moleculeSet.addMolecule(molecule);
model.SetOfMolecules = moleculeSet;
}
/// <summary> Reads the atoms, coordinates and charges.
///
/// <p>IMPORTANT: it does not support the atom list and its negation!
/// </summary>
public virtual void readAtomBlock(IAtomContainer readData)
{
bool foundEND = false;
while (Ready && !foundEND)
{
System.String command = readCommand();
if ("END ATOM".Equals(command))
{
// FIXME: should check wether 3D is really 2D
foundEND = true;
}
else
{
//logger.debug("Parsing atom from: " + command);
SupportClass.Tokenizer tokenizer = new SupportClass.Tokenizer(command);
IAtom atom = readData.Builder.newAtom("C");
// parse the index
try
{
System.String indexString = tokenizer.NextToken();
atom.ID = indexString;
}
catch (System.Exception exception)
{
System.String error = "Error while parsing atom index";
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
// parse the element
System.String element = tokenizer.NextToken();
bool isElement = false;
try
{
isElement = IsotopeFactory.getInstance(atom.Builder).isElement(element);
}
catch (System.Exception exception)
{
throw new CDKException("Could not determine if element exists!", exception);
}
if (isPseudoAtom(element))
{
atom = readData.Builder.newPseudoAtom(atom);
}
else if (isElement)
{
atom.Symbol = element;
}
else
{
System.String error = "Cannot parse element of type: " + element;
//logger.error(error);
throw new CDKException("(Possible CDK bug) " + error);
}
// parse atom coordinates (in Angstrom)
try
{
System.String xString = tokenizer.NextToken();
System.String yString = tokenizer.NextToken();
System.String zString = tokenizer.NextToken();
double x = System.Double.Parse(xString);
double y = System.Double.Parse(yString);
double z = System.Double.Parse(zString);
atom.setPoint3d(new Point3d(x, y, z));
atom.setPoint2d(new Point2d(x, y)); // FIXME: dirty!
}
catch (System.Exception exception)
{
System.String error = "Error while parsing atom coordinates";
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
// atom-atom mapping
System.String mapping = tokenizer.NextToken();
if (!mapping.Equals("0"))
{
//logger.warn("Skipping atom-atom mapping: " + mapping);
} // else: default 0 is no mapping defined
// the rest are key value things
if (command.IndexOf("=") != -1)
{
System.Collections.Hashtable options = parseOptions(exhaustStringTokenizer(tokenizer));
System.Collections.IEnumerator keys = options.Keys.GetEnumerator();
//UPGRADE_TODO: Method 'java.util.Enumeration.hasMoreElements' was converted to 'System.Collections.IEnumerator.MoveNext' which has a different behavior. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1073_javautilEnumerationhasMoreElements'"
while (keys.MoveNext())
{
//UPGRADE_TODO: Method 'java.util.Enumeration.nextElement' was converted to 'System.Collections.IEnumerator.Current' which has a different behavior. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1073_javautilEnumerationnextElement'"
System.String key = (System.String)keys.Current;
System.String value_Renamed = (System.String)options[key];
try
{
if (key.Equals("CHG"))
{
int charge = System.Int32.Parse(value_Renamed);
if (charge != 0)
{
// zero is no charge specified
atom.setFormalCharge(charge);
}
}
else
{
//logger.warn("Not parsing key: " + key);
}
}
catch (System.Exception exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error while parsing key/value " + key + "=" + value_Renamed + ": " + exception.Message;
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
}
}
// store atom
readData.addAtom(atom);
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Object.toString' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
//logger.debug("Added atom: " + atom);
}
}
}
/// <summary> Read a Molecule from a file in MDL sd format
///
/// </summary>
/// <returns> The Molecule that was read from the MDL file.
/// </returns>
private IMolecule readMolecule(IMolecule molecule)
{
//logger.debug("Reading new molecule");
int linecount = 0;
int atoms = 0;
int bonds = 0;
int atom1 = 0;
int atom2 = 0;
int order = 0;
int stereo = 0;
int RGroupCounter = 1;
int Rnumber = 0;
System.String[] rGroup = null;
double x = 0.0;
double y = 0.0;
double z = 0.0;
double totalZ = 0.0;
//int[][] conMat = new int[0][0];
//String help;
IBond bond;
IAtom atom;
System.String line = "";
try
{
//logger.info("Reading header");
line = input.ReadLine(); linecount++;
if (line == null)
{
return(null);
}
//logger.debug("Line " + linecount + ": " + line);
if (line.StartsWith("$$$$"))
{
//logger.debug("File is empty, returning empty molecule");
return(molecule);
}
if (line.Length > 0)
{
molecule.setProperty(CDKConstants.TITLE, line);
}
line = input.ReadLine(); linecount++;
//logger.debug("Line " + linecount + ": " + line);
line = input.ReadLine(); linecount++;
//logger.debug("Line " + linecount + ": " + line);
if (line.Length > 0)
{
molecule.setProperty(CDKConstants.REMARK, line);
}
//logger.info("Reading rest of file");
line = input.ReadLine(); linecount++;
//logger.debug("Line " + linecount + ": " + line);
atoms = System.Int32.Parse(line.Substring(0, (3) - (0)).Trim());
//logger.debug("Atomcount: " + atoms);
bonds = System.Int32.Parse(line.Substring(3, (6) - (3)).Trim());
//logger.debug("Bondcount: " + bonds);
// read ATOM block
//logger.info("Reading atom block");
for (int f = 0; f < atoms; f++)
{
line = input.ReadLine(); linecount++;
//UPGRADE_TODO: The differences in the format of parameters for constructor 'java.lang.Double.Double' may cause compilation errors. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1092'"
x = System.Double.Parse(line.Substring(0, (10) - (0)).Trim());
//UPGRADE_TODO: The differences in the format of parameters for constructor 'java.lang.Double.Double' may cause compilation errors. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1092'"
y = System.Double.Parse(line.Substring(10, (20) - (10)).Trim());
//UPGRADE_TODO: The differences in the format of parameters for constructor 'java.lang.Double.Double' may cause compilation errors. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1092'"
z = System.Double.Parse(line.Substring(20, (30) - (20)).Trim());
totalZ += System.Math.Abs(z); // *all* values should be zero, not just the sum
//logger.debug("Coordinates: " + x + "; " + y + "; " + z);
System.String element = line.Substring(31, (34) - (31)).Trim();
//logger.debug("Atom type: ", element);
if (IsotopeFactory.getInstance(molecule.Builder).isElement(element))
{
atom = IsotopeFactory.getInstance(molecule.Builder).configure(molecule.Builder.newAtom(element));
}
else
{
//logger.debug("Atom ", element, " is not an regular element. Creating a PseudoAtom.");
//check if the element is R
rGroup = element.Split(new char[] { '^', 'R' }); // ????
if (rGroup.Length > 1)
{
try
{
Rnumber = System.Int32.Parse(rGroup[(rGroup.Length - 1)]);
RGroupCounter = Rnumber;
}
catch (System.Exception ex)
{
Rnumber = RGroupCounter;
RGroupCounter++;
}
element = "R" + Rnumber;
}
atom = molecule.Builder.newPseudoAtom(element);
}
// store as 3D for now, convert to 2D (if totalZ == 0.0) later
atom.setPoint3d(new Point3d(x, y, z));
// parse further fields
System.String massDiffString = line.Substring(34, (36) - (34)).Trim();
//logger.debug("Mass difference: ", massDiffString);
if (!(atom is IPseudoAtom))
{
try
{
int massDiff = System.Int32.Parse(massDiffString);
if (massDiff != 0)
{
IIsotope major = IsotopeFactory.getInstance(molecule.Builder).getMajorIsotope(element);
atom.AtomicNumber = major.AtomicNumber + massDiff;
}
}
catch (System.Exception exception)
{
//logger.error("Could not parse mass difference field");
}
}
else
{
//logger.error("Cannot set mass difference for a non-element!");
}
System.String chargeCodeString = line.Substring(36, (39) - (36)).Trim();
//logger.debug("Atom charge code: ", chargeCodeString);
int chargeCode = System.Int32.Parse(chargeCodeString);
if (chargeCode == 0)
{
// uncharged species
}
else if (chargeCode == 1)
{
atom.setFormalCharge(+3);
}
else if (chargeCode == 2)
{
atom.setFormalCharge(+2);
}
else if (chargeCode == 3)
{
atom.setFormalCharge(+1);
}
else if (chargeCode == 4)
{
}
else if (chargeCode == 5)
{
atom.setFormalCharge(-1);
}
else if (chargeCode == 6)
{
atom.setFormalCharge(-2);
}
else if (chargeCode == 7)
{
atom.setFormalCharge(-3);
}
try
{
// read the mmm field as position 61-63
System.String reactionAtomIDString = line.Substring(60, (63) - (60)).Trim();
//logger.debug("Parsing mapping id: ", reactionAtomIDString);
try
{
int reactionAtomID = System.Int32.Parse(reactionAtomIDString);
if (reactionAtomID != 0)
{
atom.ID = reactionAtomIDString;
}
}
catch (System.Exception exception)
{
//logger.error("Mapping number ", reactionAtomIDString, " is not an integer.");
//logger.debug(exception);
}
}
catch (System.Exception exception)
{
// older mol files don't have all these fields...
//logger.warn("A few fields are missing. Older MDL MOL file?");
}
molecule.addAtom(atom);
}
// convert to 2D, if totalZ == 0
if (totalZ == 0.0 && !forceReadAs3DCoords.Set)
{
//logger.info("Total 3D Z is 0.0, interpreting it as a 2D structure");
IAtom[] atomsToUpdate = molecule.Atoms;
for (int f = 0; f < atomsToUpdate.Length; f++)
{
IAtom atomToUpdate = atomsToUpdate[f];
Point3d p3d = atomToUpdate.getPoint3d();
atomToUpdate.setPoint2d(new Point2d(p3d.x, p3d.y));
atomToUpdate.setPoint3d(null);
}
}
// read BOND block
//logger.info("Reading bond block");
for (int f = 0; f < bonds; f++)
{
line = input.ReadLine(); linecount++;
atom1 = System.Int32.Parse(line.Substring(0, (3) - (0)).Trim());
atom2 = System.Int32.Parse(line.Substring(3, (6) - (3)).Trim());
order = System.Int32.Parse(line.Substring(6, (9) - (6)).Trim());
if (line.Length > 12)
{
stereo = System.Int32.Parse(line.Substring(9, (12) - (9)).Trim());
}
else
{
//logger.warn("Missing expected stereo field at line: " + line);
}
//if (//logger.DebugEnabled)
//{
// //logger.debug("Bond: " + atom1 + " - " + atom2 + "; order " + order);
//}
if (stereo == 1)
{
// MDL up bond
stereo = CDKConstants.STEREO_BOND_UP;
}
else if (stereo == 6)
{
// MDL down bond
stereo = CDKConstants.STEREO_BOND_DOWN;
}
else if (stereo == 4)
{
//MDL bond undefined
stereo = CDKConstants.STEREO_BOND_UNDEFINED;
}
// interpret CTfile's special bond orders
IAtom a1 = molecule.getAtomAt(atom1 - 1);
IAtom a2 = molecule.getAtomAt(atom2 - 1);
if (order == 4)
{
// aromatic bond
bond = molecule.Builder.newBond(a1, a2, CDKConstants.BONDORDER_AROMATIC, stereo);
// mark both atoms and the bond as aromatic
bond.setFlag(CDKConstants.ISAROMATIC, true);
a1.setFlag(CDKConstants.ISAROMATIC, true);
a2.setFlag(CDKConstants.ISAROMATIC, true);
molecule.addBond(bond);
}
else
{
bond = molecule.Builder.newBond(a1, a2, (double)order, stereo);
molecule.addBond(bond);
}
}
// read PROPERTY block
//logger.info("Reading property block");
while (true)
{
line = input.ReadLine(); linecount++;
if (line == null)
{
throw new CDKException("The expected property block is missing!");
}
if (line.StartsWith("M END"))
{
break;
}
bool lineRead = false;
if (line.StartsWith("M CHG"))
{
// FIXME: if this is encountered for the first time, all
// atom charges should be set to zero first!
int infoCount = System.Int32.Parse(line.Substring(6, (9) - (6)).Trim());
SupportClass.Tokenizer st = new SupportClass.Tokenizer(line.Substring(9));
for (int i = 1; i <= infoCount; i++)
{
System.String token = st.NextToken();
int atomNumber = System.Int32.Parse(token.Trim());
token = st.NextToken();
int charge = System.Int32.Parse(token.Trim());
molecule.getAtomAt(atomNumber - 1).setFormalCharge(charge);
}
}
else if (line.StartsWith("M ISO"))
{
try
{
System.String countString = line.Substring(6, (9) - (6)).Trim();
int infoCount = System.Int32.Parse(countString);
SupportClass.Tokenizer st = new SupportClass.Tokenizer(line.Substring(9));
for (int i = 1; i <= infoCount; i++)
{
int atomNumber = System.Int32.Parse(st.NextToken().Trim());
int absMass = System.Int32.Parse(st.NextToken().Trim());
if (absMass != 0)
{
IAtom isotope = molecule.getAtomAt(atomNumber - 1);
isotope.MassNumber = absMass;
}
}
}
catch (System.FormatException exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error (" + exception.Message + ") while parsing line " + linecount + ": " + line + " in property block.";
//logger.error(error);
throw new CDKException("NumberFormatException in isotope information on line: " + line, exception);
}
}
else if (line.StartsWith("M RAD"))
{
try
{
System.String countString = line.Substring(6, (9) - (6)).Trim();
int infoCount = System.Int32.Parse(countString);
SupportClass.Tokenizer st = new SupportClass.Tokenizer(line.Substring(9));
for (int i = 1; i <= infoCount; i++)
{
int atomNumber = System.Int32.Parse(st.NextToken().Trim());
int spinMultiplicity = System.Int32.Parse(st.NextToken().Trim());
if (spinMultiplicity > 1)
{
IAtom radical = molecule.getAtomAt(atomNumber - 1);
for (int j = 2; j <= spinMultiplicity; j++)
{
// 2 means doublet -> one unpaired electron
// 3 means triplet -> two unpaired electron
molecule.addElectronContainer(molecule.Builder.newSingleElectron(radical));
}
}
}
}
catch (System.FormatException exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error (" + exception.Message + ") while parsing line " + linecount + ": " + line + " in property block.";
//logger.error(error);
throw new CDKException("NumberFormatException in radical information on line: " + line, exception);
}
}
else if (line.StartsWith("G "))
{
try
{
System.String atomNumberString = line.Substring(3, (6) - (3)).Trim();
int atomNumber = System.Int32.Parse(atomNumberString);
//String whatIsThisString = line.substring(6,9).trim();
System.String atomName = input.ReadLine();
// convert Atom into a PseudoAtom
IAtom prevAtom = molecule.getAtomAt(atomNumber - 1);
IPseudoAtom pseudoAtom = molecule.Builder.newPseudoAtom(atomName);
if (prevAtom.getPoint2d() != null)
{
pseudoAtom.setPoint2d(prevAtom.getPoint2d());
}
if (prevAtom.getPoint3d() != null)
{
pseudoAtom.setPoint3d(prevAtom.getPoint3d());
}
AtomContainerManipulator.replaceAtomByAtom(molecule, prevAtom, pseudoAtom);
}
catch (System.FormatException exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.toString' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error (" + exception.ToString() + ") while parsing line " + linecount + ": " + line + " in property block.";
//logger.error(error);
throw new CDKException("NumberFormatException in group information on line: " + line, exception);
}
}
if (!lineRead)
{
//logger.warn("Skipping line in property block: ", line);
}
}
}
catch (CDKException exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error while parsing line " + linecount + ": " + line + " -> " + exception.Message;
//logger.error(error);
//logger.debug(exception);
throw exception;
}
catch (System.Exception exception)
{
//UPGRADE_TODO: The equivalent in .NET for method 'java.lang.Throwable.getMessage' may return a different value. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1043'"
System.String error = "Error while parsing line " + linecount + ": " + line + " -> " + exception.Message;
//logger.error(error);
//logger.debug(exception);
throw new CDKException(error, exception);
}
return(molecule);
}
