public MwtCalc(ref MwtWinDll.MolecularWeightCalculator objMwtWin, string sequence)
{
mMwtWin = objMwtWin;
bPeakHolder = null;
yPeakHolder = null;
TestAccessFunctions(sequence);
}
private void button4_Click(object sender, EventArgs e)
{
try
{
string present_formula = name_modification(textBox_formula.Text);
MwtWinDll.MolecularWeightCalculator objMwtWin = new MwtWinDll.MolecularWeightCalculator();
try
{
textBox_mass.Text = objMwtWin.ComputeMass(Convert_formula(present_formula)).ToString();
}
catch { MessageBox.Show("Unable to read formula and calculate mass!"); }
double exact_mass = Convert.ToDouble(textBox_mass.Text);
double estimated_diffusion = 140 * Math.Log(383 / exact_mass);
textBox_difusion.Text = estimated_diffusion.ToString("0.00", CultureInfo.InvariantCulture);
}
catch
{
}
}
public MwtCalc()
{
mMwtWin = new MwtWinDll.MolecularWeightCalculator();
}
private void button_ApplyElement_Click(object sender, EventArgs e)
{
bool pokracuj = true;
bool jetu = false;
foreach (Items Item in ItemColection)
{
if (Item.name == textBox_name.Text)
{
jetu = true;
}
}
if (jetu)
{
if (MessageBox.Show("Do you want to continue?", "Name already exist.",
MessageBoxButtons.YesNo, MessageBoxIcon.Question)
== DialogResult.No)
{
pokracuj = false;
}
}
if (pokracuj)
{
if (jetu)
{
Items removed_item = new Items();
foreach (Items Item in ItemColection)
{
if (Item.name == textBox_name.Text)
{
removed_item = Item;
}
}
ItemColection.Remove(removed_item);
listBox1.Items.Remove(removed_item);
}
Items new_item = new Items();
new_item.name = textBox_name.Text;
new_item.formula = name_modification(textBox_formula.Text);
new_item.s_name = name_modification(textBox_shortname.Text);
new_item.concentration = Convertor(textBox_concentration.Text);
new_item.mobility = item_mobility;
MwtWinDll.MolecularWeightCalculator objMwtWin = new MwtWinDll.MolecularWeightCalculator();
try
{
new_item.mass = objMwtWin.ComputeMass(Convert_formula(new_item.formula));
}
catch { MessageBox.Show("Unable to read formula and calculate mass!"); }
new_item.diffusion = Convertor(textBox_difusion.Text);
if (radioButton_cation.Checked)
{
new_item.cation = true;
}
else
{
new_item.cation = false;
new_item.mobility = new Constant(0.0, true);
new_item.diffusion = 0.0;
}
ItemColection.Add(new_item);
this.listBox1.Items.Add(new_item);
}
}
static void Main(string[] args)
{
MwtWinDll.MolecularWeightCalculator objMwtWin;
// Instantiate the Molecular Weight Calculator
objMwtWin = new MwtWinDll.MolecularWeightCalculator();
string sTestFormula;
double dMass;
// Set the element mode (average, monoisotopic, or integer)
objMwtWin.SetElementMode(MwtWinDll.MWElementAndMassRoutines.emElementModeConstants.emAverageMass);
// Can simply compute the mass of a formula using ComputeMass
sTestFormula = "C6H6";
dMass = objMwtWin.ComputeMass(sTestFormula);
Console.WriteLine("Mass of " + sTestFormula + " is " + dMass.ToString());
Console.WriteLine();
// If we want to do more complex operations, need to fill mMwtWin.Compound with valid info
// Then, can read out values from it
objMwtWin.Compound.SetFormula("Cl2PhH4OH");
if (objMwtWin.Compound.ErrorDescription.Length > 0)
{
Console.WriteLine("Error: " + objMwtWin.Compound.ErrorDescription);
}
else
{
Console.WriteLine("Formula: " + objMwtWin.Compound.FormulaCapitalized);
Console.WriteLine("Expand Abbrev: " + objMwtWin.Compound.ExpandAbbreviations());
Console.WriteLine("Empirical Formula: " + objMwtWin.Compound.ConvertToEmpirical());
// Console.WriteLine("FormulaRTF: " + objMwtWin.Compound.FormulaRTF);
Console.WriteLine();
Console.WriteLine("Mass: " + objMwtWin.Compound.Mass);
Console.WriteLine("Mass with StDev: " + objMwtWin.Compound.MassAndStdDevString);
Console.WriteLine();
objMwtWin.Compound.SetFormula("Cl2PhH4OH");
Console.WriteLine("Formula: " + objMwtWin.Compound.FormulaCapitalized);
Console.WriteLine("CautionDescription: " + objMwtWin.Compound.CautionDescription);
Console.WriteLine();
sTestFormula = "^13c2c4h6fe";
objMwtWin.Compound.SetFormula(sTestFormula);
Console.WriteLine(sTestFormula + " auto-capitalizes to " + objMwtWin.Compound.FormulaCapitalized);
Console.WriteLine("Mass: " + objMwtWin.Compound.Mass);
}
Console.WriteLine();
Console.WriteLine();
clsFragSpecTest objFragTest = new clsFragSpecTest(ref objMwtWin);
objFragTest.TestAccessFunctions();
Console.WriteLine("Press any key to continue");
Console.ReadKey(true);
}
public clsFragSpecTest(ref MwtWinDll.MolecularWeightCalculator objMwtWin)
{
mMwtWin = objMwtWin;
}
public clsFragSpecTest()
{
mMwtWin = new MwtWinDll.MolecularWeightCalculator();
}
