/// <summary>Sets the parameters attribute of the ForceFieldConfigurator object, default is mm2 force field</summary>
public void SetMM2Parameters()
{
try
{
if (mm2 == null)
{
mm2 = new MM2BasedParameterSetReader();
}
mm2.ReadParameterSets();
}
catch (Exception ex1)
{
throw new CDKException("Problem within readParameterSets due to:" + ex1.ToString(), ex1);
}
parameterSet = mm2.GetParamterSet();
atomTypes = mm2.AtomTypes;
}
/// <summary>
///Constructor for the ForceFieldConfigurator object
/// </summary>
/// <param name="ffname">name of the force field data file</param>
public void SetForceFieldConfigurator(string ffname)
{
ffname = ffname.ToLowerInvariant();
bool check = false;
if (ffname == ffName && parameterSet != null)
{
}
else
{
check = this.CheckForceFieldType(ffname);
ffName = ffname;
if (string.Equals(ffName, "mm2", StringComparison.Ordinal))
{
ins = ResourceLoader.GetAsStream("NCDK.Modelings.ForceField.Data.mm2.prm");
mm2 = new MM2BasedParameterSetReader();
mm2.SetInputStream(ins);
try
{
this.SetMM2Parameters();
}
catch (Exception ex1)
{
throw new CDKException("Problems with set MM2Parameters due to " + ex1.ToString(), ex1);
}
}
else if (ffName.Equals("mmff94", StringComparison.Ordinal) || !check)
{
ins = ResourceLoader.GetAsStream("NCDK.Modelings.ForceField.Data.mmff94.prm");
mmff94 = new MMFF94BasedParameterSetReader();
mmff94.SetInputStream(ins);
try
{
this.SetMMFF94Parameters();
}
catch (Exception ex2)
{
throw new CDKException("Problems with set MM2Parameters due to" + ex2.ToString(), ex2);
}
}
}
}