public static void GetPotential_SelfTest(string rootpath, string[] args)
{
if (GetPotential_SelfTest_do == false)
{
return;
}
GetPotential_SelfTest_do = false;
Namd.Psf psf = Namd.Psf.FromFile(rootpath + @"\Sample\alanin.psf");
Pdb pdb = Pdb.FromFile(rootpath + @"\Sample\alanin.pdb");
Namd.Prm prm = Namd.Prm.FromFileXPlor(rootpath + @"\Sample\alanin.params", new TextLogger());
Universe univ = Universe.Build(psf, prm, pdb, false);
List <ForceField.IForceField> frcflds = ForceField.GetMindyForceFields();
Vector[] forces = univ.GetVectorsZero();
MatrixByArr hessian = null;
Dictionary <string, object> cache = new Dictionary <string, object>();
double energy = univ.GetPotential(frcflds, ref forces, ref hessian, cache);
double toler = 0.000005;
HDebug.AssertTolerance(toler, SelfTest_alanin_energy - energy);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_bonds - (double)cache["energy_bonds "]);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_angles - (double)cache["energy_angles "]);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_dihedrals - (double)cache["energy_dihedrals "]);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_impropers - (double)cache["energy_impropers "]);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_nonbondeds - (double)cache["energy_nonbondeds"]);
HDebug.AssertTolerance(toler, SelfTest_alanin_energy_unknowns - (double)cache["energy_customs "]);
HDebug.AssertTolerance(toler, SelfTest_alanin_forces.GetLength(0) - forces.Length);
for (int i = 0; i < forces.Length; i++)
{
HDebug.Assert(forces[i].Size == 3);
HDebug.AssertTolerance(toler, SelfTest_alanin_forces[i, 0] - forces[i][0]);
HDebug.AssertTolerance(toler, SelfTest_alanin_forces[i, 1] - forces[i][1]);
HDebug.AssertTolerance(toler, SelfTest_alanin_forces[i, 2] - forces[i][2]);
}
}
