void compare(const MassDistribution& test, const MassDistribution& good)
{
unit_assert(test.size() == good.size());
for (unsigned int i=0; i<test.size(); i++)
{
unit_assert_equal(test[i].mass, good[i].mass, 1e-12);
unit_assert_equal(test[i].abundance, good[i].abundance, 1e-12);
}
}
MassDistribution calculateDistributionFor2Isotopes(const MassDistribution& isotopeDistribution, int atomCount)
{
MassDistribution result;
if (isotopeDistribution.size() != 2)
throw runtime_error("only implemented for 2 isotopes");
double m0 = isotopeDistribution[0].mass;
double p0 = isotopeDistribution[0].abundance;
double m1 = isotopeDistribution[1].mass;
double p1 = isotopeDistribution[1].abundance;
double mass = m0 * atomCount;
double abundance = pow(p0, atomCount);
//for (int i=0; i<=atomCount; i++)
for (int i=0; i<=4; i++)
{
result.push_back(MassAbundance(mass, abundance));
mass += (m1-m0);
abundance *= p1/p0*(atomCount-i)/(i+1);
}
return result;
}
void test1()
{
MassDistribution md;
md.push_back(MassAbundance(10, 1));
IsotopeTable table(md, 10, 0);
for (int i=1; i<=10; i++)
{
MassDistribution temp = table.distribution(i);
unit_assert(temp.size() == 1);
unit_assert(temp[0] == MassAbundance(i*10, 1));
//cout << i << " atoms:\n" << temp << endl;
}
}
