/// <summary>
/// Generates the forcefield, given the topology.
/// </summary>
/// <param name="parentTopology">The topology to spawn the forcefield into.</param>
/// <param name="properties">Properties of the system.</param>
/// <param name="reporter">Reporter to print output to.</param>
/// <returns></returns>
public IForceField GenerateForceField(InstantiatedTopology parentTopology, SystemProperties properties, IReporter reporter)
{
//TODO do any extra stuff thats needed.
var forcefield = new QMLForceField(modelPath, pythonHome, reporter);
reporter.PrintEmphasized("Successfully initialised QML forcefield.");
return(forcefield);
}
static void Main(string[] args)
{
string pythonPath = "";
if (args.Length == 0)
{
Console.WriteLine("Usage: Narupa.QML.Test.exe modelDirectory pythonPath");
}
string modelPath = args[0];
if (args.Length == 2)
{
pythonPath = args[1];
}
var forcefield = new QMLForceField(modelPath, pythonPath);
}
