public static MatrixByArr GetJ(Universe univ, Vector[] coords, List <RotableInfo> rotInfos, string option = null)
{
switch (option)
{
case "mine":
{
MatrixByArr[,] J = TNM_mine.GetJ(univ, coords, rotInfos, fnInv3x3: null);
double tolerance = 0.00001;
HDebug.Assert(CheckEckartConditions(univ, coords, rotInfos, J, tolerance: tolerance));
//if(Debug.IsDebuggerAttachedWithProb(0.1))
//{
// Matrix J0 = Matrix.FromBlockmatrix(J);
// Matrix J1 = Matrix.FromBlockmatrix(GetJ(univ, coords, rotInfos, option:"paper", useNamedLock:false));
// Debug.AssertTolerance(0.00000001, J0 - J1);
//}
return(MatrixByArr.FromMatrixArray(J));
}
case "paper":
{
MatrixByArr[,] J = TNM_paper.GetJ(univ, coords, rotInfos);
HDebug.Assert(CheckEckartConditions(univ, coords, rotInfos, J, 0.0000001));
return(MatrixByArr.FromMatrixArray(J));
}
case "mineopt":
{
MatrixByArr J = TNM_mineopt.GetJ(univ, coords, rotInfos);
if (HDebug.IsDebuggerAttached && univ.GetMolecules().Length == 1)
{
MatrixByArr J0 = TNM.GetJ(univ, coords, rotInfos, option: "paper");
MatrixByArr dJ = J - J0;
//double tolerance = dJ.ToArray().HAbs().HToArray1D().Mean();
//double maxAbsDH = dJ.ToArray().HAbs().HMax();
//if(tolerance == 0)
// tolerance = 0.000001;
HDebug.AssertTolerance(0.00000001, dJ);
}
return(J);
}
case null:
// my implementation has smaller error while checking Eckart conditions
goto case "mineopt";
}
return(null);
}
