/// <summary>
/// get symmetry matrix for a specific symmetry operation string
/// may need translation
/// linear search
/// </summary>
/// <param name="symOpMatrices"></param>
/// <param name="symOpString"></param>
/// <returns></returns>
public SymOpMatrix GetSymmetryMatrixFromSymmetryString(SymOpMatrix[] symOpMatrices, string symOpString)
{
int index1 = symOpString.IndexOf("_");
int index2 = symOpString.LastIndexOf("_");
string symOpNum = "";
string symString = "";
if (index1 == index2)
{
symOpNum = symOpString.Substring(0, index1);
symString = symOpString.Substring(index1 + 1, symOpString.Length - index1 - 1);
}
else
{
symOpNum = symOpString.Substring(index1 + 1, index2 - index1 - 1);
symString = symOpString.Substring(index2 + 1, symOpString.Length - index2 - 1);
}
SymOpMatrix convertedSymOpMatrix = null;
foreach (SymOpMatrix symOpMatrix in symOpMatrices)
{
if (symOpMatrix.symmetryOpNum == symOpNum)
{
convertedSymOpMatrix = (SymOpMatrix)symOpMatrix.Clone();
break;
}
}
if (convertedSymOpMatrix != null)
{
if (symString.Length == 3)
{
for (int i = 0; i < 3; i++)
{
if (symString[i] == '5')
{
continue;
}
convertedSymOpMatrix.Add(i, 3, convertedSymOpMatrix.Value(i, 3) + (double)(Convert.ToInt32(symString[i].ToString()) - 5));
}
}
/* should deal with a symmetry string with translate vectors > 5
* format of this type of symmetry string: 1_+10-1+6
* translate vector (+5, -6, +1)
*/
else if (symString.Length > 3)
{
string[] vectStrings = SeparateSymmetryString(symString);
convertedSymOpMatrix.Add(0, 3, convertedSymOpMatrix.Value(0, 3) +
(double)(Convert.ToInt32(vectStrings[0]) - 5));
convertedSymOpMatrix.Add(1, 3, convertedSymOpMatrix.Value(1, 3) +
(double)(Convert.ToInt32(vectStrings[1]) - 5));
convertedSymOpMatrix.Add(2, 3, convertedSymOpMatrix.Value(2, 3) +
(double)(Convert.ToInt32(vectStrings[2]) - 5));
}
}
return(convertedSymOpMatrix);
}
/// <summary>
/// convert a symmetry matrix into a full symmetry string
/// </summary>
/// <param name="symOpMatrix">symmetry matrix</param>
/// <returns>full symmetry string</returns>
public string ConvertMatrixToSymString(SymOpMatrix symOpMatrix, int precision)
{
string symOpString = "";
string thisDimSymString = "";
for (int dimNo = 0; dimNo < 3; dimNo++)
{
thisDimSymString = "";
// X value
int elemVal = (int)symOpMatrix.Value(dimNo, 0);
if (elemVal > 0)
{
if (thisDimSymString != "")
{
thisDimSymString += "+X";
}
else
{
thisDimSymString += "X";
}
}
else if (elemVal < 0)
{
thisDimSymString += "-X";
}
// Y value
elemVal = (int)symOpMatrix.Value(dimNo, 1);
if (elemVal > 0)
{
if (thisDimSymString != "")
{
thisDimSymString += "+Y";
}
else
{
thisDimSymString += "Y";
}
}
else if (elemVal < 0)
{
thisDimSymString += "-Y";
}
// Z value
elemVal = (int)symOpMatrix.Value(dimNo, 2);
if (elemVal > 0)
{
if (thisDimSymString != "")
{
thisDimSymString += "+Z";
}
else
{
thisDimSymString += "Z";
}
}
else if (elemVal < 0)
{
thisDimSymString += "-Z";
}
// for the translation vector
double vectVal = symOpMatrix.Value(dimNo, 3);
if (vectVal != 0.0)
{
int i = 0;
string stringFormat = "0.";
while (i < precision)
{
stringFormat += "0";
i++;
}
thisDimSymString += vectVal.ToString(stringFormat);
}
symOpString += thisDimSymString;
symOpString += ",";
}
return(symOpString.TrimEnd(','));
}