示例#1
0
            public static Trans3 GetTrans(IList <Vector> C1, IList <Anisou> anisou1, IList <Vector> C2, HPack <double> optEnergy = null)
            {
                int size = C1.Count;

                HDebug.Assert(size == C1.Count, size == C2.Count);

                Vector[] C1s   = C1.ToArray().Clone(3);
                Vector[] C2s   = C2.ToArray().Clone(3);
                double[] W1s   = new double[size * 3];
                double[] enrgs = new double[size * 3];
                for (int i = 0; i < size; i++)
                {
                    HDebug.Assert(anisou1[i].eigvals[0] >= 0); W1s[i * 3 + 0] = (anisou1[i].eigvals[0] <= 0) ? 0 : 1 / anisou1[i].eigvals[0];
                    HDebug.Assert(anisou1[i].eigvals[1] >= 0); W1s[i * 3 + 1] = (anisou1[i].eigvals[1] <= 0) ? 0 : 1 / anisou1[i].eigvals[1];
                    HDebug.Assert(anisou1[i].eigvals[2] >= 0); W1s[i * 3 + 2] = (anisou1[i].eigvals[2] <= 0) ? 0 : 1 / anisou1[i].eigvals[2];
                    enrgs[i * 3 + 0] = enrgs[i * 3 + 1] = enrgs[i * 3 + 2] = double.NaN;
                }

                //Trans3 trans = ICP3.OptimalTransform(C2, C1);
                Trans3 trans    = new Trans3(new double[] { 0, 0, 0 }, 1, Quaternion.UnitRotation);// = transICP3.OptimalTransformWeighted(C2, C1, W1s);
                int    iter     = 0;
                int    iter_max = 1000;

                //double enrg = double.NaN;
                while (iter < iter_max)
                {
                    iter++;
                    Vector[] C2sUpdated = trans.GetTransformed(C2s);

                    //for(int i=0; i<size; i++)
                    System.Threading.Tasks.Parallel.For(0, size, delegate(int i)
                    {
                        for (int j = 0; j < 3; j++)
                        {
                            Vector planeNormal = anisou1[i].axes[j];
                            Vector planeBase   = C1[i];
                            Vector query       = C2sUpdated[i * 3 + j];
                            Vector closest     = query - LinAlg.DotProd(planeNormal, query - planeBase) * planeNormal;
                            HDebug.AssertTolerance(0.00001, LinAlg.DotProd(closest - planeBase, planeNormal));
                            C1s[i * 3 + j]   = closest;
                            enrgs[i * 3 + j] = W1s[i * 3 + j] * (query - closest).Dist2;
                        }
                    });
                    Trans3 dtrans = ICP3.OptimalTransformWeighted(C2sUpdated, C1s, W1s);
                    trans = Trans3.AppendTrans(trans, dtrans);
                    double max_dtrans_matrix = (dtrans.TransformMatrix - LinAlg.Eye(4)).ToArray().HAbs().HMax();
                    if (max_dtrans_matrix < 0.0000001)
                    {
                        break;
                    }
                }

                if (optEnergy != null)
                {
                    optEnergy.value = enrgs.Sum() / size;
                }

                return(trans);
            }
示例#2
0
文件: MinWRMSD.cs 项目: htna/explsolv
            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);
            }
示例#3
0
            public static Trans3 GetTrans(IList <Vector> C1, IList <Anisou> anisou1, IList <Vector> C2, IList <Anisou> anisou2, HPack <double> optEnergy = null)
            {
                int size = C1.Count;

                HDebug.Assert(size == C1.Count, size == C2.Count);

                Vector[] srcs = new Vector[size * 3 * 2]; // sources
                Vector[] tars = new Vector[size * 3 * 2]; // targets
                double[] weis = new double[size * 3 * 2]; // weights
                double[] engs = new double[size * 3 * 2]; // energies

                //for(int i=0; i<size; i++)
                //{
                //    Debug.Assert(anisou1[i].eigvals[0] >= 0); W1s[i*3+0] = (anisou1[i].eigvals[0] <= 0) ? 0 : 1 / anisou1[i].eigvals[0];
                //    Debug.Assert(anisou1[i].eigvals[1] >= 0); W1s[i*3+1] = (anisou1[i].eigvals[1] <= 0) ? 0 : 1 / anisou1[i].eigvals[1];
                //    Debug.Assert(anisou1[i].eigvals[2] >= 0); W1s[i*3+2] = (anisou1[i].eigvals[2] <= 0) ? 0 : 1 / anisou1[i].eigvals[2];
                //    enrgs[i*3+0] = enrgs[i*3+1] = enrgs[i*3+2] = double.NaN;
                //}

                //Trans3 trans = ICP3.OptimalTransform(C2, C1);
                Trans3 trans    = new Trans3(new double[] { 0, 0, 0 }, 1, Quaternion.UnitRotation);// = transICP3.OptimalTransformWeighted(C2, C1, W1s);
                int    iter     = 0;
                int    iter_max = 1000;

                //double enrg = double.NaN;
                while (iter < iter_max)
                {
                    iter++;

                    //for(int i=0; i<size; i++)
                    System.Threading.Tasks.Parallel.For(0, size, delegate(int i)
                    {
                        for (int j = 0; j < 3; j++)
                        {
                            Vector p1 = C1[i];
                            Vector n1 = anisou1[i].axes[j];
                            double w1 = anisou1[i].eigvals[j]; w1 = (w1 <= 0) ? 0 : 1 / w1;

                            Vector p2 = trans.DoTransform(C2[i]);
                            Vector n2 = (trans.DoTransform(C2[i] + anisou2[i].axes[j]) - p2).UnitVector();
                            double w2 = anisou2[i].eigvals[j]; w2 = (w2 <= 0) ? 0 : 1 / w2;

                            Vector clo12 = p2 - LinAlg.DotProd(n1, p2 - p1) * n1; // closest point from p1 to plane2
                            Vector clo21 = p1 - LinAlg.DotProd(n2, p1 - p2) * n2; // closest point from p1 to plane2
                            HDebug.AssertTolerance(0.00001, LinAlg.DotProd(clo12 - p1, n1));
                            HDebug.AssertTolerance(0.00001, LinAlg.DotProd(clo21 - p2, n2));

                            // p2 -> (pt closest to p2 on plane1 with w1)
                            srcs[(i * 3 + j) * 2 + 0] = p2;
                            tars[(i * 3 + j) * 2 + 0] = clo12;
                            weis[(i * 3 + j) * 2 + 0] = w1;
                            engs[(i * 3 + j) * 2 + 0] = w1 * (p2 - clo12).Dist2;
                            // inverse of {p1 -> (pt closest to p1 on plane2 with w2)}
                            // = (pt closest to p1 on plane2 with w2) -> p1
                            srcs[(i * 3 + j) * 2 + 1] = clo21;
                            tars[(i * 3 + j) * 2 + 1] = p1;
                            weis[(i * 3 + j) * 2 + 1] = w2;
                            engs[(i * 3 + j) * 2 + 1] = w2 * (clo21 - p1).Dist2;
                        }
                    });
                    Trans3 dtrans = ICP3.OptimalTransformWeighted(srcs, tars, weis);
                    trans = Trans3.AppendTrans(trans, dtrans);
                    double max_dtrans_matrix = (dtrans.TransformMatrix - LinAlg.Eye(4)).ToArray().HAbs().HMax();
                    if (max_dtrans_matrix < 0.0000001)
                    {
                        break;
                    }
                }

                if (optEnergy != null)
                {
                    optEnergy.value = engs.Sum() / size;
                }

                return(trans);
            }