private static SuperAtom parse(int[] element_num)
{
SuperAtom origin;
SuperAtom newSuperAtom = new SuperAtom();
newSuperAtom.type = 1;
newSuperAtom.mass[0] = 0;
newSuperAtom.prop[0] = 1;
newSuperAtom.mono_mass = newSuperAtom.mass[0];
int numAtom = 0;
for (int i = 0; i < element_num.Length; ++i)
{
origin = super[i];
numAtom = element_num[i];
while (numAtom > 0)
{
if (numAtom % 2 == 1)
{
newSuperAtom = CalculateMass(newSuperAtom, origin);
}
origin = CalculateMass(origin, origin);
numAtom /= 2;
}
}
return(newSuperAtom);
}
public static SuperAtom[] super = new SuperAtom[150]; //每个元素的质量及丰度
public static SuperAtom CalculateMass(SuperAtom a, SuperAtom b)
{
SuperAtom newSuperAtom = new SuperAtom();
int length_f = a.type;
int length_g = b.type;
int new_type = 0;
for (int k = 0; k < length_f + length_g; ++k)
{
double sumweight = 0, summass = 0;
int start = k < (length_f - 1) ? 0 : k - length_f + 1;
int end = k < (length_g - 1) ? k : length_g - 1;
if (start > end)
{
break;
}
for (int i = start; i <= end; ++i) //start==end==0,单同位素峰
{
double weight = b.prop[i] * a.prop[k - i];
double ma = b.mass[i] + a.mass[k - i];
sumweight += weight;
summass += weight * ma;
}
if (sumweight >= low_scale && sumweight <= high_scale && sumweight != 0)
{
new_type++;
}
else
{
break;
}
if (new_type > newSuperAtom.mass.Length)
{
break;
}
newSuperAtom.mass[new_type - 1] = summass / sumweight;
newSuperAtom.prop[new_type - 1] = sumweight;
}
if (new_type > newSuperAtom.mass.Length)
{
new_type = newSuperAtom.mass.Length;
}
newSuperAtom.type = new_type;
double new_mono_mass = a.mono_mass + b.mono_mass;
double new_min_me = double.MaxValue;
int min_index = -1;
for (int i = 0; i < new_type; ++i)
{
double me = Math.Abs(new_mono_mass - newSuperAtom.mass[i]);
if (me < new_min_me)
{
min_index = i;
new_min_me = me;
}
}
newSuperAtom.mass[min_index] = new_mono_mass;
newSuperAtom.mono_mass = new_mono_mass;
return(newSuperAtom);
}