public override List <double> GetProfile(AtomComposition ac, int profileLength)
{
return(GetProfile(ac.GetAtomCount(Atom.C), profileLength));
}
public override List <double> GetProfile(AtomComposition ac, int profileLength)
{
int countC = ac.GetAtomCount(Atom.C);
int countH = ac.GetAtomCount(Atom.H);
int countO = ac.GetAtomCount(Atom.O);
int countN = ac.GetAtomCount(Atom.N);
int countS = ac.GetAtomCount(Atom.S);
int maxC13 = Math.Min(profileLength, countC);
int maxH2 = Math.Min(profileLength, countH);
int maxO18 = Math.Min(profileLength / 2, countO);
int maxN15 = Math.Min(profileLength, countN);
int maxS34 = Math.Min(profileLength / 2, countS);
var profile = new double[profileLength];
for (int countC13 = 0; countC13 <= maxC13; countC13++)
{
int pcLength = countC13;
double combC = StatisticsUtils.GetCombinationProbability(countC13, countC, C13, C12);
for (int countH2 = 0; countH2 <= maxH2; countH2++)
{
int phLength = pcLength + countH2;
if (phLength >= profileLength)
{
break;
}
double combH = StatisticsUtils.GetCombinationProbability(countH2, countH, H2, H);
for (int countN15 = 0; countN15 <= maxN15; countN15++)
{
int pnLength = phLength + countN15;
if (pnLength >= profileLength)
{
break;
}
double combN = StatisticsUtils.GetCombinationProbability(countN15, countN, N15, N14);
for (int countO18 = 0; countO18 <= maxO18; countO18++)
{
int poLength = pnLength + countO18 * 2;
if (poLength >= profileLength)
{
break;
}
double combO = StatisticsUtils.GetCombinationProbability(countO18, countO, O18, O16);
for (int countS34 = 0; countS34 <= maxS34; countS34++)
{
int psLength = poLength + countS34 * 2;
if (psLength >= profileLength)
{
break;
}
double combS = StatisticsUtils.GetCombinationProbability(countS34, countS, S34, S32);
double totalProbability = combC * combH * combN * combO * combS;
profile[psLength] += totalProbability;
}
}
}
}
}
var result = new List <double>();
foreach (double value in profile)
{
result.Add(value);
}
return(result);
}
