public Compound(Molecule mol, string fileName, string directory, int compoundType, string formula,
int compoundState, bool isTarget, double weight, double density, Unit mols,
Unit mass, Unit volume)
{
molFileName = fileName;
this.directory = directory;
this.type = compoundType;
this.molecule = mol;
this.state = compoundState;
this.isTarget = isTarget;
this.density = density;
this.mols = mols;
this.mass = mass;
this.volume = volume;
DisplayRefNameWhenDrawn = false;
}
public Compound(Molecule mol)
{
this.molecule = mol;
this.mols = new Unit(0, "mol", (int)UNIT_POWERS.none);
this.mass = new Unit(0, "g", (int)UNIT_POWERS.none);
this.Volume = new Unit(0, "l", (int)UNIT_POWERS.m);
DisplayRefNameWhenDrawn = false;
}
public void SetProperties(int compoundType, int compoundState, Unit mols, Unit mass, Unit volume, Solution solution)
{
this.type = compoundType;
this.state = compoundState;
this.mols = mols;
this.mass = mass;
this.volume = volume;
this.solution = solution;
}
public Compound(string name, string refid, string localid, int fileid, int compoundType, int compoundState, bool isLimiting, bool isTarget, string formula,
double density, Unit mols, Unit mass, Unit volume, Solution solution)
{
this.type = compoundType;
this.molecule = new Molecule();
this.molecule.Name = name;
this.refName = refid;
this.localid = localid;
this.fileid = fileid;
this.state = compoundState;
this.isLimiting = isLimiting;
this.isTarget = isTarget;
this.molecule.Formula = formula;
this.density = density;
this.mols = mols;
this.mass = mass;
this.volume = volume;
this.solution = solution;
DisplayRefNameWhenDrawn = false;
}
public Compound(Molecule mol, string refname, int compoundType, int compoundState, bool isLimiting, bool isTarget,
double density, Unit mols, Unit mass, Unit volume, Solution solution)
{
this.type = compoundType;
this.refName = refname;
this.molecule = mol;
this.state = compoundState;
this.isLimiting = isLimiting;
this.isTarget = isTarget;
this.density = density;
this.mols = mols;
this.mass = mass;
this.volume = volume;
this.solution = solution;
DisplayRefNameWhenDrawn = false;
}
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;
}
public Solution(string solventName, Unit conc)
{
SolventName = solventName;
Concentration = conc;
}