public static void RaiseInteractionsInformation(MolecularInteractionsInformation information)
{
if (OnInteractionsInformation != null)
{
OnInteractionsInformation(information);
}
}
// Exports inetaction results as an info class. Used to report interactions data in the UI
private void outputInteractionResults(List <AtomInteraction> interactions)
{
MolecularInteractionsInformation info = new MolecularInteractionsInformation();
foreach (AtomInteraction interaction in interactions)
{
if (interaction.InteractionType != null)
{
if (interaction.LennardJonesPotential != null && interaction.LennardJonesPotential != 0)
{
info.SummedInteractionEnergy += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesEnergy += (double)interaction.LennardJonesPotential;
if ((double)interaction.LennardJonesPotential >= 0)
{
info.SummedRepulsionForce += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesRepulsionEnergy += (double)interaction.LennardJonesPotential;
}
else
{
info.SummedAttractionForce += (double)interaction.LennardJonesPotential;
info.SummedLennardJonesAttractionEnergy += (double)interaction.LennardJonesPotential;
}
}
if (interaction.ElectrostaticEnergy != null && interaction.ElectrostaticEnergy != 0)
{
info.SummedInteractionEnergy += (double)interaction.ElectrostaticEnergy;
info.SummedElectrostaticForce += (double)interaction.ElectrostaticEnergy;
if ((double)interaction.ElectrostaticEnergy >= 0)
{
//info.SummedRepulsionForce += (double)interaction.ElectrostaticForce;
info.SummedElectrostaticRepulsionForce += (double)interaction.ElectrostaticEnergy;
}
else
{
//info.SummedAttractionForce += (double)interaction.ElectrostaticForce;
info.SummedElectrostaticAttractionForce += (double)interaction.ElectrostaticEnergy;
}
}
info.TotalInteractions++;
if (interaction.InteractionType == InteractionType.Attractive)
{
info.TotalAttractiveInteractions++;
}
else if (interaction.InteractionType == InteractionType.Stable)
{
info.TotalStableInteractions++;
}
else
{
info.TotalRepulsiveInteractions++;
}
}
}
MoleculeEvents.RaiseInteractionsInformation(info);
}
public void ShowInformation(MolecularInteractionsInformation information)
{
InteractionScoreText.text = getForceString(information.SummedInteractionEnergy) + " kJ/mol";
InformationText.text = "Attraction Energy: " + getForceString(information.SummedAttractionForce) + "\n" +
"Repulsion Energy: " + getForceString(information.SummedRepulsionForce) + "\n\n" +
"Stable Interactions: " + information.TotalStableInteractions + "\n" +
"Attractive Interactions: " + information.TotalAttractiveInteractions + "\n" +
"Repulsive Interactions: " + information.TotalRepulsiveInteractions + "\n" +
"Total Interactions: " + information.TotalInteractions + "\n\n" +
"VDW Energy: " + getForceString(information.SummedLennardJonesEnergy) + "\n" +
"VDW Attraction: " + getForceString(information.SummedLennardJonesAttractionEnergy) + "\n" +
"VDW Repulsion: " + getForceString(information.SummedLennardJonesRepulsionEnergy) + "\n\n" +
"Electrostatic Energy: " + getForceString(information.SummedElectrostaticForce) + "\n" +
"Electrostatic Attraction: " + getForceString(information.SummedElectrostaticAttractionForce) + "\n" +
"Electrostatic Repulsion: " + getForceString(information.SummedElectrostaticRepulsionForce); // + "\n" +
//"\nDebug Info: " + information.DebugString + "\n";
}
public void ShowInteractionsInformation(MolecularInteractionsInformation information)
{
interactionsSettingsPanel.ShowInformation(information);
}
