public EdMatrix getInverse()
{
EdMatrix matforinv = new EdMatrix();
matforinv.matrix = matrix;
/*matforinv.matrix[0, 0] = 1;
* matforinv.matrix[1, 0] = 2;
* matforinv.matrix[2, 0] = 3;
* matforinv.matrix[0, 1] = 0;
* matforinv.matrix[1, 1] = 1;
* matforinv.matrix[2, 1] = 4;
* matforinv.matrix[0, 2] = 5;
* matforinv.matrix[1, 2] = 6;
* matforinv.matrix[2, 2] = 0;*/
double detWhole = determinant(matforinv.matrix);
EdMatrix transpose = new EdMatrix();
EdMatrix adjunct = new EdMatrix();
EdMatrix inverse = new EdMatrix();
if (detWhole != 0)
{
transpose.matrix[0, 0] = matforinv.matrix[0, 0];
transpose.matrix[1, 1] = matforinv.matrix[1, 1];
transpose.matrix[2, 2] = matforinv.matrix[2, 2];
transpose.matrix[0, 1] = matforinv.matrix[1, 0];
transpose.matrix[0, 2] = matforinv.matrix[2, 0];
transpose.matrix[1, 0] = matforinv.matrix[0, 1];
transpose.matrix[1, 2] = matforinv.matrix[2, 1];
transpose.matrix[2, 0] = matforinv.matrix[0, 2];
transpose.matrix[2, 1] = matforinv.matrix[1, 2];
int factor = 1;
for (int i = 0; i < 3; ++i)
{
for (int j = 0; j < 3; ++j)
{
double thisValue = transpose.matrix[i, j];
double[,] reduced = reduceMatrix(transpose.matrix, i, j);
double detReduced = transpose.determinant(reduced);
adjunct.matrix[i, j] = detReduced * factor;
inverse.matrix[i, j] = detReduced * factor / detWhole;
factor *= -1;
}
}
return(inverse);
}
else
{
return(new EdMatrix()); //empty
}
}
/*
* The following functionaility is based on the code in the python library
* https://pdb-eda.readthedocs.io/en/latest/
*
*/
private void calculateOrthoMat()
{
_orthoMat = new EdMatrix();
double alpha = Math.PI / 180 * w14_CELLB_X;
double beta = Math.PI / 180 * w15_CELLB_Y;
double gamma = Math.PI / 180 * w16_CELLB_Z;
double temp = Math.Sqrt(1 - Math.Pow(Math.Cos(alpha), 2) - Math.Pow(Math.Cos(beta), 2) - Math.Pow(Math.Cos(gamma), 2) + 2 * Math.Cos(alpha) * Math.Cos(beta) * Math.Cos(gamma));
_orthoMat.matrix[0, 0] = w11_CELLA_X;
_orthoMat.matrix[0, 1] = w12_CELLA_Y * Math.Cos(gamma);
_orthoMat.matrix[0, 2] = w13_CELLA_Z * Math.Cos(beta);
_orthoMat.matrix[1, 0] = 0;
_orthoMat.matrix[1, 1] = w12_CELLA_Y * Math.Sin(gamma);
_orthoMat.matrix[1, 2] = w13_CELLA_Z * (Math.Cos(alpha) - Math.Cos(beta) * Math.Cos(gamma)) / Math.Sin(gamma);
_orthoMat.matrix[2, 0] = 0;
_orthoMat.matrix[2, 1] = 0;
_orthoMat.matrix[2, 2] = w13_CELLA_Z * temp / Math.Sin(gamma);
_deOrthoMat = _orthoMat.getInverse();
}
