public Element(int atomicNumber, double valence, double molarAbundance = 1, XrayLine line = XrayLine.Ka, double count = 0, double countTime = 1)
{
Z = atomicNumber;
AtomicName = AtomStatic.AtomicName(Z);
MolarAbundance = molarAbundance;
Valence = valence;
// Isotopes = AtomConstants.IsotopeAbundance[Z];
MolarWeight = AtomStatic.AtomicWeight(Z);
}
/// <summary>
/// 単原子分子のコンストラクタ
/// </summary>
/// <param name="z">原子番号</param>
/// <param name="valence">価数</param>
/// <param name="weightRatio">重量比</param>
public Molecule(int z, double valence = 0, double weightRatio = 0, double molarAbundance = 0)
{
if (z != 0)
{
Element e = new Element(z, 0);
Elements = new List <Element>();
Elements.Add(e);
e.MolarAbundance = 1;
MolarWeight = e.MolarWeight;
Valence = valence;
WeightRatio = weightRatio;
MolarAbundance = molarAbundance;
Formula = AtomStatic.AtomicName(z);
}
}
/// <summary>
/// 文字列を分解して、化学組成を返す。戻り値は、Dictionary<Key, Value> で、Keyには原子番号、Valueにはモル比
/// </summary>
/// <param name="compound"></param>
/// <returns></returns>
public static Dictionary <int, double> GetFormula(string str)
{
var formula = new Dictionary <int, double>();
for (int i = 0; i < str.Length; i++)
{
if (str[i] >= 'A' && str[i] <= 'Z')//一文字目が大文字のとき
{
int z = 0;
if (i + 1 < str.Length && str[i + 1] >= 'a' && str[i + 1] <= 'z')//二文字目が小文字のとき
{
z = AtomStatic.AtomicNumber(str.Substring(i++, 2));
}
else//二文字目が小文字ではないとき
{
z = AtomStatic.AtomicNumber(str.Substring(i, 1));
}
string numStr = "";
while (i + 1 < str.Length && str[i + 1] >= '0' && str[i + 1] <= '9')//次に続く文字が数字の時
{
numStr += str[i++ + 1];
}
int num = numStr == "" ? 1 : Convert.ToInt32(numStr);
if (formula.ContainsKey(z))
{
formula[z] += num;
}
else
{
formula.Add(z, num);
}
}
if (str[i] == '(') //かっこの始まりが現れたら
{
int count = 1;
for (int j = i + 1; j < str.Length; j++)//対応するかっこの終りをみつける
{
if (str[j] == '(')
{
count++;
}
else if (str[j] == ')')
{
count--;
}
if (count == 0)//見つかったら
{
Dictionary <int, double> temp = GetFormula(str.Substring(i + 1, j - i - 1));
string numStr = "";
while (j + 1 < str.Length && str[j + 1] >= '0' && str[j + 1] <= '9')// ")"のあとが数値だったら
{
numStr += str[j++ + 1];
}
int num = numStr == "" ? 1 : Convert.ToInt32(numStr);
foreach (int n in temp.Keys)
{
if (formula.ContainsKey(n))
{
formula[n] += num * temp[n];
}
else
{
formula.Add(n, num * temp[n]);
}
}
i = j;
break;
}
}
}
}
return(formula);
}
public WaveProperty(int xrayElementNumber, XrayLine xrayLine)
{
Source = WaveSource.Xray;
WaveLength = AtomStatic.CharacteristicXrayWavelength(xrayElementNumber, xrayLine);
Energy = AtomStatic.CharacteristicXrayWavelength(xrayElementNumber, xrayLine);
}
