public void AddCompound(Compound compound)
{
switch (compound.Type)
{
case COMPOUND_TYPES.Reactant:
currentSynthesis.Reactants.Add(compound);
break;
case COMPOUND_TYPES.Reagent:
currentSynthesis.Reagents.Add(compound);
break;
case COMPOUND_TYPES.Product:
currentSynthesis.Products.Add(compound);
break;
}
currentSynthesis.UpdateSynthesis();
Console.WriteLine("AddCompound reac {0}, reag {1}, prod {2}", currentSynthesis.Reactants.Count, currentSynthesis.Reagents.Count, currentSynthesis.Products.Count);
}
//-------------------Other Methods------------------------------------------
public void AddCompound(Compound compound)
{
switch (compound.Type)
{
case COMPOUND_TYPES.Reactant:
currentSynthesis.Reactants.Add(compound);
break;
case COMPOUND_TYPES.Reagent:
currentSynthesis.Reagents.Add(compound);
break;
case COMPOUND_TYPES.Product:
currentSynthesis.Products.Add(compound);
break;
}
currentSynthesis.UpdateSynthesis();
gridView.DataSource = currentSynthesis.AllCompounds;
reactionViewer1.Synth = currentSynthesis;
reactionViewer1.UpdateControl();
Console.WriteLine("AddCompound reac {0}, reag {1}, prod {2}", currentSynthesis.Reactants.Count, currentSynthesis.Reagents.Count, currentSynthesis.Products.Count);
}
private void DrawCompoundText(Compound comp, RectangleF region, Graphics g, bool displayRefName)
{
//Find the center of the region
PointF center = new PointF(region.Location.X + region.Width * 0.5f, region.Location.Y + region.Height * 0.5f);
string name = string.Empty;
//if we display refname the name is that otherwise we just write the formula
if (displayRefName)
name = comp.RefName;
else
name = comp.Formula;
SizeF stringSize = g.MeasureString(name, font);
PointF drawPos = new PointF(center.X - stringSize.Width * 0.5f, center.Y);
g.DrawString(name, font, Brushes.Black, drawPos);
}
public CompoundRegion(Compound comp, Molecule visualComp, RectangleF rect)
{
this.compound = comp;
this.rect = rect;
this.visualMol = visualComp;
}
private void addCompoundButton_Click(object sender, EventArgs e)
{
//Before anything else we check that the molecule is initialized either by formula or structure
if (molecule == null)
{
MessageBox.Show("There is no molecular data, please enter a formula or paste a structure.", "Error");
return;
}
//First we get all of the values in the text boxes
double density = 0, massVal = 0, molsVal = 0, volVal = 0, concVal = 0;
string refname = string.Empty;
try
{
massVal = double.Parse(massTextBox.Text);
molsVal = double.Parse(molsTextBox.Text);
if(densityTextBox.Enabled)
density = double.Parse(densityTextBox.Text);
if(volumeTextBox.Enabled)
volVal = double.Parse(volumeTextBox.Text);
if(concentrationTextBox.Enabled)
concVal = double.Parse(concentrationTextBox.Text);
}
catch (FormatException)
{
MessageBox.Show("Some input was not a number, please check your input and add the compound again");
return;
}
if (!string.IsNullOrEmpty(nameTextBox.Text))
refname = nameTextBox.Text;
//Build the new compound
bool isLimiting = false;
bool isTarget = false;
if (typeSelection.SelectedIndex == (int)COMPOUND_TYPES.Product)
{
//if it is the product we get the checkbox value and set limiting to false
isLimiting = false;
isTarget = isLimitingCheckBox.Checked;
}
else
{
isLimiting = isLimitingCheckBox.Checked;
isTarget = false;
}
//Finally build the dictionaries
Unit mols, mass, volume;
mols = new Unit(molsVal, "mol", molUnitSelection.SelectedIndex);
mass = new Unit(massVal, "g", massUnitSelection.SelectedIndex);
volume = new Unit(volVal, "l", volumeUnitSelection.SelectedIndex);
Solution solution = new Solution(solventTextBox.Text, new Unit(concVal, "mol/l",(int)UNIT_POWERS.none));
Compound comp = new Compound(molecule, refname, typeSelection.SelectedIndex, stateSelection.SelectedIndex, isLimiting, isTarget, density, mols, mass, volume, solution);
if (comp.State == PHASE_STATE.Liquid)
Console.WriteLine("Liquid, my mass is " + comp.Mass.ToString());
parent.AddCompound(comp);
this.Close();
}
private static ObservableCollection<Compound> ReadBlock(XmlNodeList compoundList, COMPOUND_TYPES type)
{
ObservableCollection<Compound> returnList = new ObservableCollection<Compound>();
foreach (XmlNode node in compoundList)
{
string localid = string.Empty;
string name = string.Empty;
string refid = string.Empty;
int fileid = 0; //In the files each compound is recognized by a five digit number, so we can attach mol data
int state = 0;
string formula = string.Empty;
float density = 0.0f;
Unit mols = new Unit(0, "mol", (int)UNIT_POWERS.none);
Unit mass = new Unit(0, "g", (int)UNIT_POWERS.none);
Unit volume = new Unit(0, "l", (int)UNIT_POWERS.none);
Solution solvent = new Solution("null", new Unit(0, "mol/l", (int)UNIT_POWERS.none));
bool isLimiting = false;
bool isTarget = false;
foreach (XmlNode inner in node.ChildNodes)
{
switch (inner.Name)
{
case "fileid":
fileid = int.Parse(inner.InnerText); break;
case "localid":
localid = inner.InnerText; break;
case "name":
name = inner.InnerText; break;
case "refid":
refid = inner.InnerText; break;
case "formula":
formula = inner.InnerText; break;
case "state":
string text = inner.InnerText;
if (text == "solid") state = 0;
if (text == "liquid") state = 1;
if (text == "gas") state = 2;
if (text == "solvated") state = 3;
break;
case "islimiting":
isLimiting = bool.Parse(inner.InnerText);
break;
case "istarget":
isTarget = bool.Parse(inner.InnerText);
break;
case "density":
if (inner.InnerText == "null") break;
density = float.Parse(inner.InnerText); break;
case "mols":
if(inner.InnerText == "null") break;
mols = new Unit(double.Parse(inner.InnerText), inner.Attributes["unit"].Value, int.Parse(inner.Attributes["unit_power"].Value));
break;
case "mass":
if (inner.InnerText == "null") break;
mass = new Unit(double.Parse(inner.InnerText), inner.Attributes["unit"].Value, int.Parse(inner.Attributes["unit_power"].Value));
break;
case "volume":
if (inner.InnerText == "null") break;
volume = new Unit(double.Parse(inner.InnerText), inner.Attributes["unit"].Value, int.Parse(inner.Attributes["unit_power"].Value));
break;
case "solvent":
if (inner.InnerText == "null") break;
solvent = new Solution(inner.InnerText, new Unit(float.Parse(inner.Attributes["conc"].Value), inner.Attributes["conc_unit"].Value, int.Parse(inner.Attributes["unit_power"].Value)));
break;
}
}
Compound c = new Compound(name, refid, localid, fileid, (int)type, state, isLimiting, isTarget, formula, density, mols, mass, volume, solvent);
Console.WriteLine(c.ToString());
returnList.Add(c);
}
return returnList;
}
private void SetEquivalency(Compound comp)
{
if (LimitingReactant != null)
comp.Equivalency = comp.Mols.BaseValue / LimitingReactant.Mols.BaseValue;
else
comp.Equivalency = 1;
}
/// <summary>
/// Balances the other reactants and reagents from their equivalency to the sender which is the limiting reactant
/// </summary>
/// <param name="_sender">The limiting reactant</param>
private void BalanceFromEquivalency(Compound _sender)
{
if (reactants.Count >= 2)
{
foreach (Compound reactant in reactants)
{
//continue on if the reactant is this one
if (reactant == _sender)
continue;
reactant.Mols = new Unit(_sender.Mols.BaseValue * reactant.Equivalency, _sender.Mols.UnitType, _sender.Mols.Power);
reactant.Mass = new Unit(reactant.Mols.BaseValue * reactant.MolWeight, "g", (int)UNIT_POWERS.none);
//Volume is density / mass and we multiply by 10^-3 to get it in liters (this is expecting density as g/ml
reactant.Volume = new Unit(reactant.Mass.BaseValue / reactant.Density, "l", (int)UNIT_POWERS.none);
}
}
foreach (Compound reagent in reagents)
{
if (reagent == _sender)
continue;
reagent.Mols = new Unit(_sender.Mols.BaseValue * reagent.Equivalency, _sender.Mols.UnitType, _sender.Mols.Power);
reagent.Mass = new Unit(reagent.Mols.BaseValue * reagent.MolWeight, "g", (int)UNIT_POWERS.none);
//Volume is density / mass and we multiply by 10^-3 to get it in liters (this is expecting density as g/ml
reagent.Volume = new Unit(reagent.Mass.BaseValue / reagent.Density, "l", (int)UNIT_POWERS.none);
}
OnSynthesisChanged(EventArgs.Empty);
}
public void RemoveCompound(Compound comp)
{
if (reactants.Contains(comp))
reactants.Remove(comp);
if (reagents.Contains(comp))
reagents.Remove(comp);
if (products.Contains(comp))
products.Remove(comp);
OnSynthesisChanged(EventArgs.Empty);
}
