/// <summary>
/// 吸収係数
/// </summary>
/// <param name="elements"></param>
/// <param name="index"></param>
/// <param name="incidentEnergy"></param>
/// <param name="theta"></param>
/// <returns></returns>
public static double AbsorptionCorrectionFunction(Element[] elements, int index, double incidentEnergy, double theta)
{
int z = elements[index].Z;
XrayLine line = elements[index].Line;
XrayLineEdge edge;
if (elements[index].Line == XrayLine.Ka || elements[index].Line == XrayLine.Ka1 || elements[index].Line == XrayLine.Ka2)
{
edge = XrayLineEdge.K;
}
else
{
edge = XrayLineEdge.L3;
}
double mu_rho = 0;
double h = 0;
for (int i = 0; i < elements.Length; i++)
{
mu_rho += elements[i].WeightRatio * AtomConstants.MassAbsorption(AtomConstants.CharacteristicXrayEnergy(z, line), elements[i].Z);
h += elements[i].WeightRatio * 1.2 * AtomConstants.AtomicWeight(elements[i].Z) / elements[i].Z / elements[i].Z;
}
double chi = mu_rho / Math.Sin(theta);
double ec = AtomConstants.CharacteristicXrayEnergy(z, edge);
double sigma = 4.5E5 / (Math.Pow(incidentEnergy, 1.65) - Math.Pow(ec, 1.65));
return((1 + h) / (1 + chi / sigma) / (1 + h * (1 + chi / sigma)));;
}
public Element(int atomicNumber, double valence, double molarAbundance = 1, XrayLine line = XrayLine.Ka, double count = 0, double countTime = 1)
{
Z = atomicNumber;
AtomicName = AtomConstants.AtomicName(Z);
MolarAbundance = molarAbundance;
Valence = valence;
// Isotopes = AtomConstants.IsotopeAbundance[Z];
MolarWeight = AtomConstants.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 = AtomConstants.AtomicName(z);
}
}
static Bonds()
{
var anionNum = new List <int> {
8, 9, 16, 17, 34, 35, 52, 53
};
Anions = anionNum.Select(n => $"{n}: {AtomConstants.AtomicName(n)}").ToList();
var cationNum = new List <int>();
cationNum.AddRange(Enumerable.Range(3, 5));
cationNum.AddRange(Enumerable.Range(11, 5));
cationNum.AddRange(Enumerable.Range(19, 15));
cationNum.AddRange(Enumerable.Range(37, 15));
cationNum.AddRange(Enumerable.Range(55, 20));
Cations = cationNum.Select(n => $"{n}: {AtomConstants.AtomicName(n)}").ToList();
}
/// <summary>
/// 連続X線による蛍光励起補正
/// </summary>
/// <param name="elements"></param>
/// <param name="index"></param>
/// <param name="E0"></param>
/// <param name="TakeoffAngle"></param>
/// <returns></returns>
public static double ChontinuousFluorescenceFactor(Element[] elements, int index, double E0, double TakeoffAngle)
{
int zA = elements[index].Z;
XrayLineEdge edgeA = XrayLineEdge.K;
XrayLine lineA = XrayLine.Ka;
if (elements[index].Line == XrayLine.La1 || elements[index].Line == XrayLine.La2 || elements[index].Line == XrayLine.Lb1 || elements[index].Line == XrayLine.Lb2)
{
edgeA = XrayLineEdge.L3;
lineA = XrayLine.La1;
}
double EcA = AtomConstants.CharacteristicXrayEnergy(zA, edgeA);
double E = AtomConstants.CharacteristicXrayEnergy(zA, elements[index].Line);
double c = lineA == XrayLine.Ka ? 4.34E-6 : 3.13E-6;
double mu_rhoAAe = AtomConstants.MassAbsorption(EcA, zA);
double mu_rhoUnkAe = 0;
double mu_rhoUnkA = 0;
double zAve = 0;
for (int i = 0; i < elements.Length; i++)
{
mu_rhoUnkAe += elements[i].WeightRatio * AtomConstants.MassAbsorption(EcA, elements[i].Z);
mu_rhoUnkA += elements[i].WeightRatio * AtomConstants.MassAbsorption(E, elements[i].Z);
zAve += elements[i].WeightRatio * elements[i].Z;
}
double gamma = AtomConstants.AbsorptionJumpRatio(zA, edgeA);
double gammaMinusOnePerGamma = (gamma - 1) / gamma;
if (lineA == XrayLine.La1)
{
gammaMinusOnePerGamma = (gamma - 1) / gamma / AtomConstants.AbsorptionJumpRatio(zA, XrayLineEdge.L2) / AtomConstants.AbsorptionJumpRatio(zA, XrayLineEdge.L1);
}
double chi = mu_rhoUnkA / Math.Sin(TakeoffAngle);
double g = chi / mu_rhoUnkAe;
double U0A = E0 / EcA;
return(c * elements[index].MolarWeight * zAve * EcA * mu_rhoAAe / mu_rhoUnkAe * gammaMinusOnePerGamma * Math.Log(1 + g * U0A) / g / U0A);
}
/// <summary>
/// 後方散乱係数
/// </summary>
/// <param name="elements"></param>
/// <param name="index"></param>
/// <param name="incidentEnergy"></param>
/// <returns></returns>
public static double BackscatteredFactor(Element[] elements, int index, double incidentEnergy)
{
int z = elements[index].Z;
XrayLine line = elements[index].Line;
XrayLineEdge edge;
if (line == XrayLine.Ka || line == XrayLine.Ka1 || line == XrayLine.Ka2)
{
edge = XrayLineEdge.K;
}
else
{
edge = XrayLineEdge.L3;
}
double r = 0;
for (int i = 0; i < elements.Length; i++)
{
r += elements[i].WeightRatio * AtomConstants.BackScatteredFactor(AtomConstants.CharacteristicXrayEnergy(z, edge), incidentEnergy, elements[i].Z);
}
return(r);
}
/// <summary>
/// Vesta標準のボンドを生成. 入力形式は、原子番号の配列
/// </summary>
/// <param name="atomicNumbers"></param>
/// <returns></returns>
public static Bonds[] GetVestaBonds(IEnumerable <int> atomicNumbers) => GetVestaBonds(atomicNumbers.Select(n => $"{n}: {AtomConstants.AtomicName(n)}"));
public WaveProperty(int xrayElementNumber, XrayLine xrayLine)
{
Source = WaveSource.Xray;
WaveLength = AtomConstants.CharacteristicXrayWavelength(xrayElementNumber, xrayLine);
Energy = AtomConstants.CharacteristicXrayWavelength(xrayElementNumber, xrayLine);
}
/// <summary>
/// 特性X線による蛍光励起補正
/// </summary>
/// <param name="elements"></param>
/// <param name="index"></param>
/// <param name="E0"></param>
/// <param name="takeoff"></param>
/// <returns></returns>
public static double CharacteristicFluorescenceFactor(Element[] elements, int index, double E0, double takeoff)
{
//まず、被励起X線 A[] と励起X線 B[] の組み合わせを選択
int zA = elements[index].Z;
XrayLineEdge edgeA = XrayLineEdge.K;
XrayLine lineA = XrayLine.Ka;
double energyA = AtomConstants.CharacteristicXrayEnergy(zA, elements[index].Line);
if (elements[index].Line == XrayLine.La1 || elements[index].Line == XrayLine.La2 || elements[index].Line == XrayLine.Lb1 || elements[index].Line == XrayLine.Lb2)
{
edgeA = XrayLineEdge.L3;
lineA = XrayLine.La1;
}
double EcA = AtomConstants.CharacteristicXrayEnergy(zA, edgeA);
double fchGamma = 0;
double U0A = E0 / EcA;
double gamma = AtomConstants.AbsorptionJumpRatio(zA, edgeA);
double gammaMinusOnePerGamma = (gamma - 1) / gamma;
if (lineA == XrayLine.La1)
{
gammaMinusOnePerGamma = (gamma - 1) / gamma / AtomConstants.AbsorptionJumpRatio(zA, XrayLineEdge.L2) / AtomConstants.AbsorptionJumpRatio(zA, XrayLineEdge.L1);
}
double mu_rhoUnkA = 0;
for (int k = 0; k < elements.Length; k++)
{
mu_rhoUnkA += elements[k].WeightRatio * AtomConstants.MassAbsorption(energyA, elements[k].Z);
}
double sigmaA = 4.5E5 / (Math.Pow(E0, 1.65) - Math.Pow(EcA, 1.65));
for (int i = 0; i < elements.Length; i++)
{
if (i != index)
{
int zB = elements[i].Z;
double omega = AtomConstantsSub.FluorescentYieldK[zB];
double JAwithoutP = 0.5 * gammaMinusOnePerGamma * omega * AtomConstants.AtomicWeight(zA) / AtomConstants.AtomicWeight(zB);
//"Kab": beta = 1.1; "Kb": beta = 0.1; "Lab": beta = 1.4; "Lb": beta = 0.4; 計算効率を上げるため、一度計算したbetaは再利用する.
double[] beta = new double[0];
if (betaArray[zB] != null && betaArray[zB].ContainsKey(EcA))
{
beta = betaArray[zB][EcA];
}
else
{
if (EcA < AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.La1))
{
beta = new[] { 1.1, 1.4 }
}
;
else if (EcA < AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.Lb1))
{
beta = new[] { 1.1, 0.4 }
}
;
else if (EcA < AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.Ka1))
{
beta = new[] { 1.1 }
}
;
else if (EcA < AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.Kb1))
{
beta = new[] { 0.1 }
}
;
if (betaArray[zB] == null)
{
betaArray[zB] = new Dictionary <double, double[]>();
}
lock (lockObJforBetaArray)
betaArray[zB].Add(EcA, beta);
}
for (int j = 0; j < beta.Length; j++)//j==0ならK系列, j==1ならL系列
{
XrayLineEdge edgeB = j == 0 ? XrayLineEdge.K : XrayLineEdge.L3;
double EcB = AtomConstants.CharacteristicXrayEnergy(zB, edgeB);
double U0B = E0 / EcB;
if (E0 > EcB)
{
double fchCb = elements[i].WeightRatio * beta[j];
double P = 1;
if (lineA == XrayLine.Ka && j == 1)
{
P = 4.2;
}
else if (lineA == XrayLine.La1 && j == 1)
{
P = 0.24;
}
double JA = JAwithoutP * P;
double D = Math.Pow((U0B - 1) / (U0A - 1), 1.67);
double energyB = j == 0 ? AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.Ka) : AtomConstants.CharacteristicXrayEnergy(zB, XrayLine.La1);
double mu_rhoAB = AtomConstants.MassAbsorption(energyB, zA);
double mu_rhoUnkB = 0;
for (int k = 0; k < elements.Length; k++)
{
mu_rhoUnkB += elements[k].WeightRatio * AtomConstants.MassAbsorption(energyB, elements[k].Z);
}
double x = mu_rhoUnkA / mu_rhoUnkB / Math.Sin(takeoff);
double gx = Math.Log(1 + x) / x;
double y = sigmaA / mu_rhoUnkB;
double gy = Math.Log(1 + y) / y;
fchGamma += 0.5 * fchCb * JA * D * mu_rhoAB / mu_rhoUnkB * (gx + gy);
}
}
}
}
return(fchGamma);
}
/// <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)
{
Dictionary <int, double> 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 = AtomConstants.AtomicNumber(str.Substring(i++, 2));
}
else//二文字目が小文字ではないとき
{
z = AtomConstants.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);
}