public Pattern Calculate(FormMap fm, double limit, long charge)
{
Pattern tmp = new Pattern();
Pattern result = new Pattern();
result.Add(new Peak()
{
Mz = 0.0, Intensity = 1.0
});
foreach (var i in fm)
{
int atom_index = i.Key;
SuperAtomList sal = sad[atom_index];
int n = i.Value;
int j = 0;
while (n > 0)
{
int sz = sal.Count;
if (j == sz)
{
sal.Add(new Pattern());
convolute_basic(sal[j], sal[j - 1], sal[j - 1]);
Prune(sal[j], limit);
}
if ((n & 1) == 1)
{ // digit is 1, convolute result
convolute_basic(tmp, result, sal[j]);
Prune(tmp, limit);
result.Clear();
result.AddRange(tmp);
}
n >>= 1;
j++;
}
}
// take charge into account
foreach (var p in result)
{
if (charge > 0)
{
p.Mz = p.Mz / Math.Abs(charge) - ELECTRON_MASS;
}
else if (charge < 0)
{
p.Mz = p.Mz / Math.Abs(charge) + ELECTRON_MASS;
}
}
if (result.Count == 0)
{
throw new Exception("Calculate profile failed");
}
return(result);
}
public object Clone()
{
FormMap result = new FormMap();
foreach (var key in this.Keys)
{
result[key] = this[key];
}
return(result);
}
public void Add(FormMap add)
{
foreach (var key in add.Keys)
{
if (this.ContainsKey(key))
{
this[key] = this[key] + add[key];
}
else
{
this[key] = add[key];
}
}
CleanUp();
}
public void Subtract(FormMap sub)
{
foreach (var key in sub.Keys)
{
if (this.ContainsKey(key))
{
this[key] = this[key] - sub[key];
}
else
{
this[key] = -sub[key];
}
}
CleanUp();
}
public Pattern Calculate(AtomComposition ac, double limit, long charge)
{
FormMap fm = new FormMap();
foreach (var key in ac.Keys)
{
if (IsotopicMap.ContainsKey(key.Symbol))
{
fm[IsotopicMap[key.Symbol]] = ac[key];
}
else
{
throw new Exception(MyConvert.Format("Atom {0} is not defined in EmassCalculator", key.Symbol));
}
}
return(Calculate(fm, limit, charge));
}