public static void SelfTest()
{
Matlab.NumericSolver.Register();
//{
// Pdb pdb = Pdb.FromPdbid("1GIA");
// List<Pdb.Atom> atoms = pdb.atoms.SelectByChainID().SelectByAltLoc().SelectByName("CA");
// List<Vector> coords = atoms.ListCoord();
// Matlab.PutMatrix("coords", coords.ToMatrix(false));
// Matlab.PutMatrix("hv_mine", GetHessCa(coords));
// Matlab.Execute("[hv1,hv2,hv3,hv4] = STeM(coords);");
// Matlab.Execute("hv_tul = hv1 + hv2 + hv3 + hv4;");
// Matlab.Execute("hv_diff = hv_mine - hv_tul;");
// Matlab.Execute("max(max(abs(hv_diff)));");
// // ans = 2.4158e-13
//}
if (_SelfTest == false)
{
return;
}
_SelfTest = false;
Random rand = new Random();
Vector[] caArray = new Vector[100];
for (int i = 0; i < caArray.Length; i++)
{
caArray[i] = new double[3] {
rand.NextDouble() *100, rand.NextDouble() *100, rand.NextDouble() *100
}
}
;
HessMatrix hess0;
hess0 = GetHessCa_matlab(caArray);
HessMatrix hess1 = GetHessCa(caArray);
HessMatrix hess2 = GetHessCa_v2(caArray);
HDebug.Assert(HDebug.CheckToleranceMatrix(0.00000001, hess1 - hess2));
HDebug.Assert(HDebug.CheckToleranceMatrix(0.00000001, hess0 - hess1));
HDebug.Assert(HDebug.CheckToleranceMatrix(0.00000001, hess0 - hess2));
HDebug.Assert(SelfTest_1AAC());
}