private MeasuredIon ValidateCustomIon(string name)
{
var helper = new MessageBoxHelper(this);
string formula = _formulaBox.Formula.ToString(LocalizationHelper.CurrentCulture);
var charge = ValidateCharge();
if (!charge.HasValue)
{
return(null);
}
double monoMass;
double avgMass;
if (!string.IsNullOrEmpty(formula))
{
// Mass is specified by chemical formula
try
{
monoMass = SequenceMassCalc.ParseModMass(BioMassCalc.MONOISOTOPIC, formula);
avgMass = SequenceMassCalc.ParseModMass(BioMassCalc.AVERAGE, formula);
}
catch (ArgumentException x)
{
helper.ShowTextBoxError(_formulaBox, x.Message);
return(null);
}
}
else if (_formulaBox.MonoMass != null ||
_formulaBox.AverageMass != null)
{
// Mass is specified by combination of mz and charge
formula = null;
if (!_formulaBox.ValidateMonoText(helper))
{
return(null);
}
if (!_formulaBox.ValidateAverageText(helper))
{
return(null);
}
_formulaBox.Charge = charge; // This provokes calculation of mass from displayed mz values
monoMass = _formulaBox.MonoMass.Value;
avgMass = _formulaBox.AverageMass.Value;
}
else
{
// User hasn't fully specified either way
_formulaBox.ShowTextBoxErrorFormula(helper,
Resources.EditMeasuredIonDlg_OkDialog_Please_specify_a_formula_or_constant_masses);
return(null);
}
if (MeasuredIon.MIN_REPORTER_MASS > monoMass || MeasuredIon.MIN_REPORTER_MASS > avgMass)
{
_formulaBox.ShowTextBoxErrorMonoMass(helper, string.Format(Resources.EditMeasuredIonDlg_OkDialog_Reporter_ion_masses_must_be_less_than_or_equal_to__0__,
MeasuredIon.MAX_REPORTER_MASS));
return(null);
}
if (monoMass > MeasuredIon.MAX_REPORTER_MASS || avgMass > MeasuredIon.MAX_REPORTER_MASS)
{
_formulaBox.ShowTextBoxErrorAverageMass(helper, string.Format(Resources.EditMeasuredIonDlg_OkDialog_Reporter_ion_masses_must_be_less_than_or_equal_to__0__,
MeasuredIon.MAX_REPORTER_MASS));
return(null);
}
return(new MeasuredIon(name, formula, monoMass, avgMass, charge.Value));
}
private MeasuredIon ValidateCustomIon(string name)
{
var helper = new MessageBoxHelper(this);
string formula = (_formulaBox.NeutralFormula ?? string.Empty).ToString(LocalizationHelper.CurrentCulture);
var charge = ValidateCharge();
if (!charge.HasValue)
{
return(null);
}
double monoMass;
double avgMass;
if (!string.IsNullOrEmpty(formula))
{
// Mass is specified by chemical formula
try
{
monoMass = SequenceMassCalc.FormulaMass(BioMassCalc.MONOISOTOPIC, formula, SequenceMassCalc.MassPrecision);
avgMass = SequenceMassCalc.FormulaMass(BioMassCalc.AVERAGE, formula, SequenceMassCalc.MassPrecision);
}
catch (ArgumentException x)
{
helper.ShowTextBoxError(_formulaBox, x.Message);
return(null);
}
}
else if (_formulaBox.MonoMass != null ||
_formulaBox.AverageMass != null)
{
// Mass is specified by combination of mz and charge
formula = null;
if (!_formulaBox.ValidateMonoText(helper))
{
return(null);
}
if (!_formulaBox.ValidateAverageText(helper))
{
return(null);
}
// CONSIDER(bspratt): should we switch to using adducts instead of baking ions into formula?
_formulaBox.Adduct = Adduct.FromChargeNoMass(charge.Value); // This provokes calculation of mass from displayed mz values
monoMass = _formulaBox.MonoMass.Value;
avgMass = _formulaBox.AverageMass.Value;
}
else
{
// User hasn't fully specified either way
_formulaBox.ShowTextBoxErrorFormula(helper,
Resources.EditMeasuredIonDlg_OkDialog_Please_specify_a_formula_or_constant_masses);
return(null);
}
if (MeasuredIon.MIN_REPORTER_MASS > monoMass || MeasuredIon.MIN_REPORTER_MASS > avgMass)
{
_formulaBox.ShowTextBoxErrorMonoMass(helper, string.Format(Resources.EditMeasuredIonDlg_OkDialog_Reporter_ion_masses_must_be_less_than_or_equal_to__0__,
MeasuredIon.MAX_REPORTER_MASS));
return(null);
}
if (monoMass > MeasuredIon.MAX_REPORTER_MASS || avgMass > MeasuredIon.MAX_REPORTER_MASS)
{
_formulaBox.ShowTextBoxErrorAverageMass(helper, string.Format(Resources.EditMeasuredIonDlg_OkDialog_Reporter_ion_masses_must_be_less_than_or_equal_to__0__,
MeasuredIon.MAX_REPORTER_MASS));
return(null);
}
return(new MeasuredIon(name, formula, monoMass, avgMass, Adduct.FromChargeNoMass(charge.Value))); // Charge-only adduct: user is assumed to have placed ion elements in formula
}