/// <summary>
/// Open the Dictionary OWLReact.
/// </summary>
/// <param name="nameDict">Name of the Dictionary</param>
/// <param name="reaction">The IReactionProcess</param>
/// <returns>The entry for this reaction</returns>
private EntryReact InitiateDictionary(string nameDict, IReactionProcess reaction)
{
DictionaryDatabase db = new DictionaryDatabase();
dictionary = db.GetDictionary(nameDict);
string entryString = reaction.Specification.SpecificationReference;
entryString = entryString.Substring(entryString.IndexOf('#') + 1);
return((EntryReact)dictionary[entryString.ToLowerInvariant()]);
}
/// <summary>
/// Constructor of the ReactionEngine object.
/// </summary>
public ReactionEngine()
{
try
{
IReactionProcess reaction = (IReactionProcess)this;
EntryReact entry = InitiateDictionary("reaction-processes", (IReactionProcess)reaction);
InitiateParameterMap2(entry);
reaction.ParameterList = ParameterList;
// extract mechanism dependence, if there is one
if (!string.IsNullOrEmpty(entry.Mechanism))
{
ExtractMechanism(entry);
}
}
catch (Exception e)
{
Console.Error.WriteLine(e.StackTrace);
}
}
public void TestCentreActive()
{
IReactionProcess type = reaction;
IParameterReaction ipr = type.GetParameterClass(typeof(SetReactionCenter));
Assert.IsNotNull(ipr);
Assert.IsFalse(ipr.IsSetParameter);
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = true;
paramList.Add(param);
type.ParameterList = paramList;
IParameterReaction ipr2 = type.GetParameterClass(typeof(SetReactionCenter));
Assert.IsTrue(ipr2.IsSetParameter);
}
/// <summary>
/// Set the IReactionProcess to analyzed
///
/// <param name="reactionClass">The IReactionProcess class</param>
// @throws Exception
/// </summary>
public void SetReaction(Type reactionClass)
{
if (dictionary == null)
{
dictionary = OpeningDictionary();
}
var obj = reactionClass.GetConstructor(Type.EmptyTypes).Invoke(Array.Empty <object>());
if (!(obj is IReactionProcess))
{
throw new CDKException("The passed reaction class must be a IReactionProcess");
}
else if (reaction == null)
{
reaction = (IReactionProcess)obj;
entryString = reaction.Specification.SpecificationReference;
entryString = entryString.Substring(entryString.IndexOf("#") + 1);
}
}
