/// <summary>
/// index位置に行を挿入する
/// </summary>
/// <param name="index"></param>
public void InsertItemAt(int index, bool check, DiffractionProfile dp)
{
if (index < this.Rows.Count)
{
DataRow dr = this.NewDataTableProfileRow();
dr[0] = check;
dr[1] = dp;
this.Rows.InsertAt(dr, index);
}
}
public void MoveItem(int srcIndex, int destIndex)
{
if (srcIndex < this.Rows.Count && destIndex < this.Rows.Count)
{
bool check = (bool)this.Rows[srcIndex][0];
this.Rows[srcIndex][0] = this.Rows[destIndex][0];
this.Rows[destIndex][0] = check;
DiffractionProfile c = (DiffractionProfile)this.Rows[srcIndex][1];
this.Rows[srcIndex][1] = this.Rows[destIndex][1];
this.Rows[destIndex][1] = c;
Bitmap bmp = (Bitmap)this.Rows[srcIndex][2];
this.Rows[srcIndex][2] = this.Rows[destIndex][2];
this.Rows[destIndex][2] = bmp;
}
}
/// <summary>
/// よく分からないファイルを読み込む
/// </summary>
/// <param name="fileName"></param>
/// <param name="separater"></param>
/// <returns></returns>
public static DiffractionProfile ConvertUnknownFileToProfileData(string fileName, char separater)
{
List <string> strArray = new List <string>();
StreamReader reader = new StreamReader(fileName, Encoding.GetEncoding("Shift_JIS"));
string tempstr;
while ((tempstr = reader.ReadLine()) != null)
{
strArray.Add(tempstr);
}
reader.Close();
if (strArray.Count <= 3)
{
return(null);
}
List <string[]> stringList = new List <string[]>();
//まず指定されたセパレータで全てを区切る
for (int i = 0; i < strArray.Count; i++)
{
stringList.Add(strArray[i].Split(new char[] { separater }, StringSplitOptions.RemoveEmptyEntries));
}
//その全てを数値に変換する
List <double[]> doubleList = new List <double[]>();
List <double> doubleTemp = new List <double>();
double result;
for (int i = 0; i < stringList.Count; i++)
{
doubleTemp = new List <double>();
for (int j = 0; j < stringList[i].Length; j++)
{
var str = Miscellaneous.IsDecimalPointComma ? stringList[i][j].Replace('.', ',') : stringList[i][j].Replace(',', '.');
if (double.TryParse(str, out result))
{
doubleTemp.Add(result);
}
}
doubleList.Add(doubleTemp.ToArray());
}
int count = 1;
int beforeLength = 0;
int countMax = int.MinValue;
int startColumn = 1;
int endColumn = 0;
//doubleList中で2つ以上数値を含み、10個以上連続しているものばしょをえらぶ
for (int i = 0; i < doubleList.Count; i++)
{
count = 0;
beforeLength = doubleList[i].Length;
if (beforeLength >= 2)
{
for (int j = i; j < doubleList.Count && beforeLength == doubleList[j].Length; j++)
{
count++;
}
if (countMax < count)
{
countMax = count;
startColumn = i;
endColumn = i + count - 1;
}
i += count - 1;
}
}
if (countMax < 10)
{
return(null); //100以下だったらNullをかえす
}
if (endColumn + 1 < doubleList.Count)
{
doubleList.RemoveRange(endColumn + 1, doubleList.Count - endColumn - 1);
}
doubleList.RemoveRange(0, startColumn);
//X軸をきめる 0.00000001以上のステップで100個以上連続しているものをさがす
int xRow = -1;
double tempStep;
countMax = int.MinValue;
startColumn = 0;
endColumn = 0;
for (int i = 0; i < doubleList[0].Length; i++)
{
for (int j = 0; j < doubleList.Count - 1; j++)
{
count = 0;
tempStep = doubleList[j + 1][i] - doubleList[j][i];
for (int k = j + 1; k < doubleList.Count - 1 && Math.Abs(doubleList[k][i] + tempStep - doubleList[k + 1][i]) < 10 && tempStep > 0.00001; k++)
{
count++;
}
if (countMax < count)
{
countMax = count + 2;
startColumn = j;
endColumn = startColumn + count + 1;
xRow = i;
}
j += count;
}
}
if (countMax < 10 || xRow == -1)
{
return(null); //100以下かXを見つけられなかったらNullをかえす
}
if (endColumn + 1 < doubleList.Count)
{
doubleList.RemoveRange(endColumn + 1, doubleList.Count - endColumn - 1);
}
doubleList.RemoveRange(0, startColumn);
//y軸を決める 標準偏差が一番大きい数が格納されている
int yRow = -1;
double Sum, SumSquare, Deviation, DeviationMax;
DeviationMax = double.NegativeInfinity;
for (int i = 0; i < doubleList[0].Length; i++)
{
if (i != xRow)
{
Sum = SumSquare = 0;
for (int j = 0; j < doubleList.Count; j++)
{
Sum += doubleList[j][i];
SumSquare += doubleList[j][i] * doubleList[j][i];
}
Deviation = (doubleList.Count * SumSquare - Sum * Sum) / doubleList.Count / (doubleList.Count - 1);
if (DeviationMax < Deviation)
{
DeviationMax = Deviation;
yRow = i;
}
}
}
if (yRow == -1)
{
return(null);
}
//最後に値を代入
DiffractionProfile dif = new DiffractionProfile();
for (int i = 0; i < doubleList.Count; i++)
{
dif.OriginalProfile.Pt.Add(new PointD(doubleList[i][xRow], doubleList[i][yRow]));
}
return(dif);
}
public static DiffractionProfile[] ReadPdiFile(string fileName)
{
//OriginalFormatType -> SrcAxisMode
//OriginalWaveLength -> SrcWaveLength
//OriginalTakeoffAngle -> SrcTakeoffAngle
try//まずXMLのタグを変更
{
using (StreamReader reader = new StreamReader(fileName, Encoding.GetEncoding("Shift_JIS")))
{
List <string> strList = new List <string>();
string tempstr;
while ((tempstr = reader.ReadLine()) != null)
{
tempstr = tempstr.Replace("OriginalFormatType", "SrcAxisMode");
tempstr = tempstr.Replace("OriginalWaveLength", "SrcWaveLength");
tempstr = tempstr.Replace("OriginalTakeoffAngle", "SrcTakeoffAngle");
tempstr = tempstr.Replace("pt", "Pt");
strList.Add(tempstr);
}
reader.Close();
using (StreamWriter writer = new StreamWriter(fileName, false, Encoding.GetEncoding("Shift_JIS")))
{
for (int i = 0; i < strList.Count; i++)
{
writer.WriteLine(strList[i]);
}
writer.Flush();
writer.Close();
}
}
}
catch { };
System.Xml.Serialization.XmlSerializer serializer = new System.Xml.Serialization.XmlSerializer(typeof(DiffractionProfile[]));
System.IO.FileStream fs = null;
try
{
fs = new System.IO.FileStream(fileName, System.IO.FileMode.Open);
DiffractionProfile[] dp = (DiffractionProfile[])serializer.Deserialize(fs);
fs.Close();
if (dp.Length > 0)
{
return(dp);
}
else
{
return(new DiffractionProfile[0]);
}
}
catch//もしシリアライズできなかったら、name部分に間違った日本語が書かれている可能性あり。
{
if (fs != null)
{
fs.Close();
}
try
{
StreamReader reader = new StreamReader(fileName, Encoding.UTF8);
List <string> strList = new List <string>();
string tempstr;
while ((tempstr = reader.ReadLine()) != null)
{
strList.Add(tempstr);
}
reader.Close();
StreamWriter writer = new StreamWriter(fileName, false, Encoding.UTF8);
for (int i = 0; i < strList.Count; i++)
{
if (strList[i].EndsWith("\0"))
{
writer.WriteLine(strList[i].TrimEnd('\0'));
}
else
{
writer.WriteLine(strList[i]);
}
}
writer.Flush();
writer.Close();
fs = new System.IO.FileStream(fileName, System.IO.FileMode.Open);
DiffractionProfile[] dp = (DiffractionProfile[])serializer.Deserialize(fs);
fs.Close();
if (dp.Length > 0)
{
return(dp);
}
else
{
return(new DiffractionProfile[0]);
}
}
catch
{
try
{
if (fs != null)
{
fs.Close();
}
StreamReader reader = new StreamReader(fileName, Encoding.GetEncoding("Shift_JIS"));
List <string> strList = new List <string>();
string tempstr;
while ((tempstr = reader.ReadLine()) != null)
{
strList.Add(tempstr);
}
reader.Close();
if (strList.Count <= 3)
{
return(new DiffractionProfile[0]);
}
DiffractionProfile diffProf = new DiffractionProfile();
//古いヘッダの書式
//Wave Length (0.1nm):0.4176811455 0
//Camera Length (mm):445.8055943768 1
//Pixel Size Horizontal(mm):0.10080533 2
//AspectRatio(Vertical/Horizontal):1 3
//Mode:Angle 4
//4,733.102005852614 5
if (strList[0].IndexOf("Wave Length") >= 0)
{
if (strList[0].IndexOf("(nm)") >= 0)
{
diffProf.SrcWaveLength = Convert.ToDouble((strList[0].Split(':'))[1]);
}
else if (strList[0].IndexOf("(0.1nm)") >= 0)
{
diffProf.SrcWaveLength = Convert.ToDouble((strList[0].Split(':'))[1]) / 10.0;
}
}
if ((strList[4].Split(':'))[1] == "Angle")
{
diffProf.SrcAxisMode = HorizontalAxis.Angle;
}
else if ((strList[4].Split(':'))[1] == "d-spacing")
{
diffProf.SrcAxisMode = HorizontalAxis.d;
}
else if ((strList[4].Split(':'))[1] == "Energy")
{
diffProf.SrcAxisMode = HorizontalAxis.EnergyXray;
}
else
{
return(new DiffractionProfile[0]);
}
for (int i = 5; i < strList.Count; i++)
{
string[] str = strList[i].Split(',');
diffProf.OriginalProfile.Pt.Add(new PointD(Convert.ToDouble(str[0]), Convert.ToDouble(str[1])));
}
diffProf.Name = fileName.Remove(0, fileName.LastIndexOf('\\') + 1);
return(new DiffractionProfile[] { diffProf });
}
catch { return(new DiffractionProfile[0]); }
}
}
}
/// <summary>
/// 複数のプロファイルを含むCSV形式(PDI独自形式)
/// </summary>
/// <param name="fileName"></param>
/// <returns></returns>
public static DiffractionProfile[] ReadCSVFile(string fileName)
{
var strArray = new List <string>();
using (var reader = new StreamReader(fileName, Encoding.GetEncoding("Shift_JIS")))
{
string tempstr;
while ((tempstr = reader.ReadLine()) != null)
{
strArray.Add(tempstr);
}
}
if (strArray.Count <= 3)
{
return(new DiffractionProfile[0]);
}
if (!strArray[1].StartsWith("X,Y,"))
{
return(new DiffractionProfile[0]);
}
try
{
string[] title = strArray[0].Split(new[] { ',' }, StringSplitOptions.RemoveEmptyEntries);
string[] axis = strArray[1].Split(new[] { ',' }, StringSplitOptions.RemoveEmptyEntries);
string[] value = strArray[2].Split(new[] { ',' }, StringSplitOptions.RemoveEmptyEntries);
if (title.Length * 2 != axis.Length || axis.Length != value.Length)
{
return(new DiffractionProfile[0]);
}
var dp = new DiffractionProfile[title.Length];
for (int i = 0; i < dp.Length; i++)
{
dp[i] = new DiffractionProfile();
dp[i].Name = title[i];
}
for (int i = 2; i < strArray.Count; i++)
{
value = strArray[i].Split(new[] { ',' }, StringSplitOptions.RemoveEmptyEntries);
for (int j = 0; j < value.Length / 2; j++)
{
double x = Convert.ToDouble(value[j * 2]);
double y = Convert.ToDouble(value[j * 2 + 1]);
dp[j].OriginalProfile.Pt.Add(new PointD(x, y));
}
}
for (int i = 0; i < dp.Length; i++)
{
if (title[i] == "")
{
dp[i].Name = $"{Path.GetFileName(fileName)}{(dp.Length > 1 ? $" -{i}" : "")}";
}
else
{
dp[i].Name = title[i];
}
}
return(dp);
}
catch
{
return(new DiffractionProfile[0]);
}
}
private void setGsasFileContents()
{
double div = 100;
if (formMain.AxisMode == HorizontalAxis.NeutronTOF)
{
div = 1;
}
StringBuilder sb = new StringBuilder();
DiffractionProfile dp = (DiffractionProfile)((DataRowView)formMain.bindingSourceProfile.Current).Row[1];;
//一行目
string str = dp.Name;
sb.Append(str + "\r\n");
//二行目
int ptCount = dp.Profile.Pt.Count;
double startAngle = dp.Profile.Pt[0].X * div;
double stepAngle = (dp.Profile.Pt[1].X - dp.Profile.Pt[0].X) * div;
str = "BANK 1 " + ptCount.ToString() + " " + ptCount.ToString() + " CONST " + startAngle.ToString("f2") + " " + stepAngle.ToString("f2") + " 0 0 FXYE";
sb.Append(str + "\r\n");
str = "";
bool validErr = false;
if (dp.Profile.Err != null && dp.Profile.Err.Count == dp.Profile.Pt.Count)
{
for (int i = 0; i < ptCount; i++)
{
if (dp.Profile.Err[i].IsNaN && dp.Profile.Err[i].Y != 0)
{
validErr = true;
break;
}
}
}
for (int i = 0; i < ptCount; i++)
{
string[] value = new string[3];
value[0] = (dp.Profile.Pt[i].X * div).ToString("g12");
value[1] = dp.Profile.Pt[i].Y.ToString("g12");
if (validErr)
{
value[2] = dp.Profile.Err[i].Y.ToString("g12");
}
else
{
value[2] = Math.Sqrt(dp.Profile.Pt[i].Y).ToString("g12");
}
string y = dp.Profile.Pt[i].Y.ToString("g7");
for (int j = 0; j < value.Length; j++)
{
if (value[j].Length > 11)
{
value[j] = value[j].Substring(0, 11);
}
if (value[j].EndsWith("."))
{
value[j] = " " + y.Substring(0, 10);
}
while (value[j].Length < 11)
{
value[j] = " " + value[j];
}
}
sb.Append(" " + value[0] + " " + value[1] + " " + value[2] + "\r\n");
}
richTextBoxGsa.Text = sb.ToString();
#region
/* StringBuilder sb = new StringBuilder();
* DiffractionProfile dp = (DiffractionProfile)((DataRowView)formMain.bindingSourceProfile.Current).Row[1]; ;
*
* //一行目
* string str = dp.Name;
* while (str.Length < 80)
* str += " ";
* sb.Append(str+"\r\n");
*
* //二行目
* int ptCount = dp.Profile.Pt.Count;
* double startAngle = dp.Profile.Pt[0].X * 100;
* double stepAngle = (dp.Profile.Pt[1].X - dp.Profile.Pt[0].X) * 100;
* str = "BANK 1 " + ptCount.ToString() + " " + (ptCount / 5).ToString() + " CONST " + startAngle.ToString("f2") + " " + stepAngle.ToString("f2") + " 0 0 ESD";
* while (str.Length < 80)
* str += " ";
* sb.Append(str + "\r\n");
* str = "";
* int n = 0;
* for (int i = 0; i < ptCount; i++)
* {
* n++;
* string y = dp.Profile.Pt[i].Y.ToString("g7");
* string yErr = Math.Sqrt(dp.Profile.Pt[i].Y).ToString("g8");
* if (y.Length > 7)
* y = y.Substring(0, 7);
* if (y.EndsWith("."))
* y = " " + y.Substring(0, 6);
* while (y.Length < 7)
* y = " " + y;
*
* if (yErr.Length > 7)
* yErr = yErr.Substring(0, 7);
* if (yErr.EndsWith("."))
* yErr = " " + yErr.Substring(0, 6);
* while (yErr.Length < 7)
* yErr = " " + yErr;
*
* str += " " + y + " " + yErr;
* if (n == 5)
* {
* sb.Append(str + "\r\n");
* str = "";
* n = 0;
* }
* else if (i == ptCount - 1)
* {
* while (str.Length < 80)
* str += " ";
* sb.Append(str + "\r\n");
* }
* }
* richTextBoxGsa.Text = sb.ToString();*/
#endregion
}
private void buttonCalibrate_Click(object sender, EventArgs e)
{
//まず、現在のcoeffを保存
DiffractionProfile dp = (DiffractionProfile)((DataRowView)formMain.bindingSourceProfile.Current).Row[1];
coeff0_old = dp.TwoThetaOffsetCoeff0;
coeff1_old = dp.TwoThetaOffsetCoeff1;
coeff2_old = dp.TwoThetaOffsetCoeff2;
buttonCalibrate.Text = "Now calibrationg...";
this.Enabled = false;
for (int n = 0; n < 8; n++)
{
formMain.formFitting.Fitting();
List <double> twoThetaObs = new List <double>();
List <double> twoThetaCalc = new List <double>();
foreach (var p in formMain.formFitting.TargetCrystal.Plane)
{
if (p.IsFittingChecked && !double.IsNaN(p.XObs) && !double.IsNaN(p.XCalc))
{
twoThetaObs.Add(p.XObs);
twoThetaCalc.Add(p.XCalc);
}
}
int count = twoThetaCalc.Count;
if (count == 0)
{
return;
}
int order = Math.Min((int)numericUpDownOrder.Value, count);
var X = new DenseMatrix(count, order);
var Y = new DenseMatrix(count, 1);
for (int i = 0; i < count; i++)
{
double tan = Math.Tan(twoThetaCalc[i] / 360.0 * Math.PI);
for (int j = 0; j < order; j++)
{
X[i, j] = Math.Pow(tan, j);
}
Y[i, 0] = Math.Tan(twoThetaCalc[i] - twoThetaObs[i]);
}
var inv = (X.Transpose() * X).TryInverse();
if (inv != null)
{
var A = inv * X.Transpose() * Y;
if (order > 0)
{
formMain.formProfile.TwoThetaOffsetCoeff0 += A[0, 0] * 0.9;
}
else
{
formMain.formProfile.TwoThetaOffsetCoeff0 = 0;
}
if (order > 1)
{
formMain.formProfile.TwoThetaOffsetCoeff1 += A[1, 0] * 0.9;
}
else
{
formMain.formProfile.TwoThetaOffsetCoeff1 = 0;
}
if (order > 2)
{
formMain.formProfile.TwoThetaOffsetCoeff2 += A[2, 0] * 0.9;
}
else
{
formMain.formProfile.TwoThetaOffsetCoeff2 = 0;
}
}
}
buttonCalibrate.Text = "Calibrate";
this.Enabled = true;
}
