public static void Align(List <Vector>[] ensemble)
{
List <Vector> meanconf = ensemble[0].HClone();
int iter = 0;
while (true)
{
iter++;
List <Vector> meanconf0 = meanconf.HClone();
for (int i = 0; i < ensemble.Length; i++)
{
MinRMSD.Align(meanconf, ref ensemble[i]);
}
for (int i = 0; i < meanconf.Count; i++)
{
meanconf[i] = new double[3];
foreach (List <Vector> conf in ensemble)
{
meanconf[i] += conf[i];
}
meanconf[i] /= ensemble.Length;
}
double maxmove = VectorBlock.PwSub(meanconf0, meanconf).ToVector().ToArray().HAbs().Max();
if (maxmove < 0.001)
{
break;
}
if (iter >= 100)
{
break;
}
}
}
public static void Align(List <Vector> coords1
, ref List <Vector> coords2
, int maxiteration = int.MaxValue
, HPack <List <Trans3[]> > outTrajTrans = null
)
{
List <Vector>[] ensemble = new List <Vector>[]
{
coords1.HClone(),
coords2.HClone()
};
Align(ref ensemble, maxiteration: maxiteration, outTrajTrans: outTrajTrans);
Trans3 trans = MinRMSD.GetTrans(coords1, ensemble[0]);
Vector[] ensemble0 = trans.GetTransformed(ensemble[0]).ToArray();
Vector[] ensemble1 = trans.GetTransformed(ensemble[1]).ToArray();
coords2 = new List <Vector>(ensemble1);
}
public static Trans3 GetTrans(IList <Vector> C1
, IList <Vector> C2
, IList <double> weight
//, Pack<List<Vector>> C2new = null
)
{
if (HDebug.Selftest())
{
double[] tweight = new double[weight.Count];
for (int i = 0; i < tweight.Length; i++)
{
tweight[i] = 0.2;
}
Trans3 ttrans0 = GetTrans(C1, C2, tweight);
Trans3 ttrans1 = MinRMSD.GetTrans(C1, C2);
HDebug.AssertTolerance(0.0001, ttrans0.ds - ttrans1.ds);
HDebug.AssertTolerance(0.0001, ttrans0.dt - ttrans1.dt);
HDebug.AssertTolerance(0.0001, new Vector(ttrans0.dr.ToArray()) - ttrans1.dr.ToArray());
HDebug.AssertTolerance(0.0001, (ttrans0.TransformMatrix - ttrans1.TransformMatrix));
}
HDebug.Assert(C1.Count == C2.Count);
HDebug.Assert(C1.Count == weight.Count);
//Trans3 trans = ICP3.OptimalTransform(C2, C1);
Trans3 trans = ICP3.OptimalTransformWeighted(C2, C1, weight);
if (HDebug.IsDebuggerAttached)
{
Vector[] C2updated = trans.GetTransformed(C2).ToArray();
double RMSD0 = 0;
double RMSD1 = 0;
for (int i = 0; i < C1.Count; i++)
{
RMSD0 += (C1[i] - C2[i]).Dist2;
RMSD1 += (C1[i] - C2updated[i]).Dist2;
}
//Debug.AssertTolerance(0.00000001, Math.Abs(RMSD1 - RMSD0));
}
return(trans);
}
