public override void TestAdd_IAtomContainer()
{
ICrystal crystal = (ICrystal)NewChemObject();
IAtomContainer acetone = crystal.Builder.NewAtomContainer();
IAtom c1 = crystal.Builder.NewAtom("C");
IAtom c2 = crystal.Builder.NewAtom("C");
IAtom o = crystal.Builder.NewAtom("O");
IAtom c3 = crystal.Builder.NewAtom("C");
acetone.Atoms.Add(c1);
acetone.Atoms.Add(c2);
acetone.Atoms.Add(c3);
acetone.Atoms.Add(o);
IBond b1 = crystal.Builder.NewBond(c1, c2, BondOrder.Single);
IBond b2 = crystal.Builder.NewBond(c1, o, BondOrder.Double);
IBond b3 = crystal.Builder.NewBond(c1, c3, BondOrder.Single);
acetone.Bonds.Add(b1);
acetone.Bonds.Add(b2);
acetone.Bonds.Add(b3);
crystal.Add(acetone);
Assert.AreEqual(4, crystal.Atoms.Count);
Assert.AreEqual(3, crystal.Bonds.Count);
}
public virtual void TestStateChanged_EventPropagation_Crystal()
{
ChemObjectListenerImpl listener = new ChemObjectListenerImpl();
IChemModel chemObject = (IChemModel)NewChemObject();
chemObject.Listeners.Add(listener);
ICrystal crystal = chemObject.Builder.NewCrystal();
chemObject.Crystal = crystal;
Assert.IsTrue(listener.Changed);
// reset the listener
listener.Reset();
Assert.IsFalse(listener.Changed);
// changing the set should trigger a change event in the IChemModel
crystal.Add(chemObject.Builder.NewAtomContainer());
Assert.IsTrue(listener.Changed);
}
public virtual void TestStateChanged_ButNotAfterRemoval_Crystal()
{
ChemObjectListenerImpl listener = new ChemObjectListenerImpl();
IChemModel chemObject = (IChemModel)NewChemObject();
chemObject.Listeners.Add(listener);
ICrystal crystal = chemObject.Builder.NewCrystal();
chemObject.Crystal = crystal;
Assert.IsTrue(listener.Changed);
// remove the set from the IChemModel
chemObject.Crystal = null;
// reset the listener
listener.Reset();
Assert.IsFalse(listener.Changed);
// changing the set must *not* trigger a change event in the IChemModel
crystal.Add(chemObject.Builder.NewAtomContainer());
Assert.IsFalse(listener.Changed);
}
/// <summary>
/// Private method that actually parses the input to read a ChemFile
/// object.
///
/// Each PMP frame is stored as a Crystal in a ChemModel. The PMP
/// file is stored as a ChemSequence of ChemModels.
/// </summary>
/// <returns>A ChemFile containing the data parsed from input.</returns>
private IChemFile ReadChemFile(IChemFile chemFile)
{
IChemSequence chemSequence = chemFile.Builder.NewChemSequence();
IChemModel chemModel = chemFile.Builder.NewChemModel();
ICrystal crystal = chemFile.Builder.NewCrystal();
try
{
string line = ReadLine();
while (line != null)
{
if (line.StartsWith("%%Header Start", StringComparison.Ordinal))
{
// parse Header section
while (line != null && !(line.StartsWith("%%Header End", StringComparison.Ordinal)))
{
if (line.StartsWith("%%Version Number", StringComparison.Ordinal))
{
string version = ReadLine().Trim();
if (!string.Equals(version, "3.00", StringComparison.Ordinal))
{
Trace.TraceError("The PMPReader only supports PMP files with version 3.00");
return(null);
}
}
line = ReadLine();
}
}
else if (line.StartsWith("%%Model Start", StringComparison.Ordinal))
{
// parse Model section
modelStructure = chemFile.Builder.NewAtomContainer();
while (line != null && !(line.StartsWith("%%Model End", StringComparison.Ordinal)))
{
var objHeaderMatcher = objHeader.Match(line);
if (objHeaderMatcher.Success)
{
string obj = objHeaderMatcher.Groups[2].Value;
ConstructObject(chemFile.Builder, obj);
int id = int.Parse(objHeaderMatcher.Groups[1].Value, NumberFormatInfo.InvariantInfo);
// Debug.WriteLine(object + " id: " + id);
line = ReadLine();
while (line != null && !(string.Equals(line.Trim(), ")", StringComparison.Ordinal)))
{
// parse object command (or new object header)
var objCommandMatcher = objCommand.Match(line);
objHeaderMatcher = objHeader.Match(line);
if (objHeaderMatcher.Success)
{
// ok, forget about nesting and hope for the best
obj = objHeaderMatcher.Groups[2].Value;
id = int.Parse(objHeaderMatcher.Groups[1].Value, NumberFormatInfo.InvariantInfo);
ConstructObject(chemFile.Builder, obj);
}
else if (objCommandMatcher.Success)
{
string format = objCommandMatcher.Groups[1].Value;
string command = objCommandMatcher.Groups[2].Value;
string field = objCommandMatcher.Groups[3].Value;
ProcessModelCommand(obj, command, format, field);
}
else
{
Trace.TraceWarning("Skipping line: " + line);
}
line = ReadLine();
}
if (chemObject is IAtom)
{
atomids[id] = modelStructure.Atoms.Count;
atomZOrders[int.Parse(chemObject.GetProperty <string>(PMP_ZORDER), NumberFormatInfo.InvariantInfo)] = id;
atomGivenIds[int.Parse(chemObject.GetProperty <string>(PMP_ID), NumberFormatInfo.InvariantInfo)] = id;
modelStructure.Atoms.Add((IAtom)chemObject);
}
else if (chemObject is IBond)
{
// ignored: bonds may be defined before their
// atoms so their handling is deferred until the
// end of the model
}
else
{
Trace.TraceError("chemObject is not initialized or of bad class type");
}
}
line = ReadLine();
}
if (line.StartsWith("%%Model End", StringComparison.Ordinal))
{
// during the Model Start, all bonds are cached as PMP files might
// define bonds *before* the involved atoms :(
// the next lines dump the cache into the atom container
int bondsFound = bondids.Count;
Debug.WriteLine($"Found #bonds: {bondsFound}");
Debug.WriteLine($"#atom ones: {bondAtomOnes.Count}");
Debug.WriteLine($"#atom twos: {bondAtomTwos.Count}");
Debug.WriteLine($"#orders: {bondOrders.Count}");
foreach (var index in bondids.Keys)
{
if (!bondOrders.TryGetValue(index, out double order))
{
order = 1;
}
Debug.WriteLine($"index: {index}");
Debug.WriteLine($"ones: {bondAtomOnes[index]}");
IAtom atom1 = modelStructure.Atoms[atomids[bondAtomOnes[index]]];
IAtom atom2 = modelStructure.Atoms[atomids[bondAtomTwos[index]]];
IBond bond = modelStructure.Builder.NewBond(atom1, atom2);
if (order == 1.0)
{
bond.Order = BondOrder.Single;
}
else if (order == 2.0)
{
bond.Order = BondOrder.Double;
}
else if (order == 3.0)
{
bond.Order = BondOrder.Triple;
}
else if (order == 4.0)
{
bond.Order = BondOrder.Quadruple;
}
modelStructure.Bonds.Add(bond);
}
}
}
else if (line.StartsWith("%%Traj Start", StringComparison.Ordinal))
{
chemSequence = chemFile.Builder.NewChemSequence();
double energyFragment = 0.0;
double energyTotal = 0.0;
int Z = 1;
while (line != null && !(line.StartsWith("%%Traj End", StringComparison.Ordinal)))
{
if (line.StartsWith("%%Start Frame", StringComparison.Ordinal))
{
chemModel = chemFile.Builder.NewChemModel();
crystal = chemFile.Builder.NewCrystal();
while (line != null && !(line.StartsWith("%%End Frame", StringComparison.Ordinal)))
{
// process frame data
if (line.StartsWith("%%Atom Coords", StringComparison.Ordinal))
{
// calculate Z: as it is not explicitely given, try to derive it from the
// energy per fragment and the total energy
if (energyFragment != 0.0 && energyTotal != 0.0)
{
Z = (int)Math.Round(energyTotal / energyFragment);
Debug.WriteLine($"Z derived from energies: {Z}");
}
// add atomC as atoms to crystal
int expatoms = modelStructure.Atoms.Count;
for (int molCount = 1; molCount <= Z; molCount++)
{
IAtomContainer clone = modelStructure.Builder.NewAtomContainer();
for (int i = 0; i < expatoms; i++)
{
line = ReadLine();
IAtom a = clone.Builder.NewAtom();
var st = Strings.Tokenize(line, ' ');
a.Point3D = new Vector3(double.Parse(st[0], NumberFormatInfo.InvariantInfo), double.Parse(st[1], NumberFormatInfo.InvariantInfo), double.Parse(st[2], NumberFormatInfo.InvariantInfo));
a.CovalentRadius = 0.6;
IAtom modelAtom = modelStructure.Atoms[atomids[atomGivenIds[i + 1]]];
a.Symbol = modelAtom.Symbol;
clone.Atoms.Add(a);
}
rebonder.Rebond(clone);
crystal.Add(clone);
}
}
else if (line.StartsWith("%%E/Frag", StringComparison.Ordinal))
{
line = ReadLine().Trim();
energyFragment = double.Parse(line, NumberFormatInfo.InvariantInfo);
}
else if (line.StartsWith("%%Tot E", StringComparison.Ordinal))
{
line = ReadLine().Trim();
energyTotal = double.Parse(line, NumberFormatInfo.InvariantInfo);
}
else if (line.StartsWith("%%Lat Vects", StringComparison.Ordinal))
{
line = ReadLine();
IList <string> st;
st = Strings.Tokenize(line, ' ');
crystal.A = new Vector3(double.Parse(st[0], NumberFormatInfo.InvariantInfo), double.Parse(st[1], NumberFormatInfo.InvariantInfo), double.Parse(st[2], NumberFormatInfo.InvariantInfo));
line = ReadLine();
st = Strings.Tokenize(line, ' ');
crystal.B = new Vector3(double.Parse(st[0], NumberFormatInfo.InvariantInfo), double.Parse(st[1], NumberFormatInfo.InvariantInfo), double.Parse(st[2], NumberFormatInfo.InvariantInfo));
line = ReadLine();
st = Strings.Tokenize(line, ' ');
crystal.C = new Vector3(double.Parse(st[0], NumberFormatInfo.InvariantInfo), double.Parse(st[1], NumberFormatInfo.InvariantInfo), double.Parse(st[2], NumberFormatInfo.InvariantInfo));
}
else if (line.StartsWith("%%Space Group", StringComparison.Ordinal))
{
line = ReadLine().Trim();
// standardize space group name. See Crystal.SetSpaceGroup()
if (string.Equals("P 21 21 21 (1)", line, StringComparison.Ordinal))
{
crystal.SpaceGroup = "P 2_1 2_1 2_1";
}
else
{
crystal.SpaceGroup = "P1";
}
}
else
{
}
line = ReadLine();
}
chemModel.Crystal = crystal;
chemSequence.Add(chemModel);
}
line = ReadLine();
}
chemFile.Add(chemSequence);
}
else
{
// disregard line
}
// read next line
line = ReadLine();
}
}
catch (IOException e)
{
Trace.TraceError($"An IOException happened: {e.Message}");
Debug.WriteLine(e);
chemFile = null;
}
catch (CDKException e)
{
Trace.TraceError($"An CDKException happened: {e.Message}");
Debug.WriteLine(e);
chemFile = null;
}
return(chemFile);
}