public Tolerance GetProductTolerance()
{
double value = (double)numericUpDown1.Value;
ToleranceUnit type = (ToleranceUnit)comboBox1.SelectedItem;
return(new Tolerance(type, value));
}
public static Tolerance CalculatePrecursorMassError(double theoreticalMass, double observedMass, out int nominalMassOffset, out double adjustedObservedMass, double difference = Constants.C13C12Difference,
ToleranceUnit type = ToleranceUnit.PPM)
{
double massError = observedMass - theoreticalMass;
nominalMassOffset = (int)Math.Round(massError / difference);
double massOffset = nominalMassOffset * difference;
adjustedObservedMass = observedMass - massOffset;
return(new Tolerance(type, adjustedObservedMass, theoreticalMass));
}
public static double GetTolerance(double experimental, double theoretical, ToleranceUnit type)
{
switch (type)
{
case ToleranceUnit.PPM:
return(Math.Abs((experimental - theoretical) / theoretical * 1e6));
default:
return(Math.Abs(experimental - theoretical));
}
}
public static double GetTolerance(double experimental, double theoretical, ToleranceUnit type)
{
switch (type)
{
case ToleranceUnit.MMU:
return((experimental - theoretical) * 1000.0);
case ToleranceUnit.PPM:
return((experimental - theoretical) / theoretical * 1e6);
default:
return(experimental - theoretical);
}
}
public Tolerance(ToleranceUnit unit, double experimental, double theoretical, ToleranceType type = ToleranceType.PlusAndMinus)
: this(unit, GetTolerance(experimental, theoretical, unit), type)
{
}
public Tolerance(ToleranceUnit unit, double value, ToleranceType type = ToleranceType.PlusAndMinus)
{
Unit = unit;
Value = value;
Type = type;
}
/// <summary>
/// Creates a new tolerance given a unit, two points (one experimental and one theoretical), and whether the tolerance is ±
/// </summary>
/// <param name="unit">The units for this tolerance</param>
/// <param name="experimental">The experimental value</param>
/// <param name="theoretical">The theoretical value</param>
/// <param name="type">Whether the tolerance is full or half width</param>
public Tolerance(ToleranceUnit unit, double experimental, double theoretical, ToleranceType type = ToleranceType.PlusAndMinus)
: this(unit, GetTolerance(experimental, theoretical, unit), type)
{
}
/// <summary>
/// Creates a new tolerance given a unit, value, and whether the tolerance is ±
/// </summary>
/// <param name="unit">The units for this tolerance</param>
/// <param name="value">The numerical value of the tolerance</param>
/// <param name="type">Whether the tolerance is full or half width</param>
public Tolerance(ToleranceUnit unit, double value, ToleranceType type = ToleranceType.PlusAndMinus)
{
Unit = unit;
Value = value;
Type = type;
}
public static double GetTolerance(double experimental, double theoretical, ToleranceUnit type)
{
switch (type)
{
case ToleranceUnit.MMU:
return (experimental - theoretical)*1000.0;
case ToleranceUnit.PPM:
return (experimental - theoretical)/theoretical*1e6;
default:
return experimental - theoretical;
}
}
public static Tolerance CalculatePrecursorMassError(double theoreticalMass, double observedMass, out int nominalMassOffset, out double adjustedObservedMass, double difference = Constants.C13C12Difference,
ToleranceUnit type = ToleranceUnit.PPM)
{
double massError = observedMass - theoreticalMass;
nominalMassOffset = (int) Math.Round(massError/difference);
double massOffset = nominalMassOffset*difference;
adjustedObservedMass = observedMass - massOffset;
return new Tolerance(type, adjustedObservedMass, theoreticalMass);
}
public Tolerance(double value, ToleranceUnit unit)
{
_value = value;
_unit = unit;
}
public Tolerance(double value, ToleranceUnit unit)
{
_value = value;
_unit = unit;
}
/// <summary>
/// Creates a new tolerance given a unit, two points (one experimental and one theoretical), and whether the tolerance is ±
/// </summary>
/// <param name="unit">The units for this tolerance</param>
/// <param name="experimental">The experimental value</param>
/// <param name="theoretical">The theoretical value</param>
public Tolerance(ToleranceUnit unit, double experimental, double theoretical)
: this(unit, GetTolerance(experimental, theoretical, unit))
{
}
/// <summary>
/// Creates a new tolerance given a unit, value, and whether the tolerance is ±
/// </summary>
/// <param name="unit">The units for this tolerance</param>
/// <param name="value">The numerical value of the tolerance</param>
public Tolerance(ToleranceUnit unit, double value)
{
Unit = unit;
Value = Math.Abs(value);
}
