// Based on public domain code from Connelly Barnes: // http://barnesc.blogspot.com/2007/02/eigenvectors-of-3x3-symmetric-matrix.html // which in turn is based on the public domain Java Matrix library JAMA. #include #include // Symmetric Householder reduction to tridiagonal form. // This is derived from the Algol procedures tred2 by // Bowdler, Martin, Reinsch, and Wilkinson, Handbook for // Auto. Comp., Vol.ii-Linear Algebra, and the corresponding // Fortran subroutine in EISPACK. static void tred2(gemmi::Mat33& V, double d[3], double e[3]) { for (int j = 0; j < 3; j++) { d[j] = V[3-1][j]; } // Householder reduction to tridiagonal form. for (int i = 3-1; i > 0; i--) { // Scale to avoid under/overflow. double scale = 0.0; double h = 0.0; for (int k = 0; k < i; k++) { scale = scale + std::fabs(d[k]); } if (scale == 0.0) { e[i] = d[i-1]; for (int j = 0; j < i; j++) { d[j] = V[i-1][j]; V[i][j] = 0.0; V[j][i] = 0.0; } } else { // Generate Householder vector. for (int k = 0; k < i; k++) { d[k] /= scale; h += d[k] * d[k]; } double f = d[i-1]; double g = sqrt(h); if (f > 0) { g = -g; } e[i] = scale * g; h = h - f * g; d[i-1] = f - g; for (int j = 0; j < i; j++) { e[j] = 0.0; } // Apply similarity transformation to remaining columns. for (int j = 0; j < i; j++) { f = d[j]; V[j][i] = f; g = e[j] + V[j][j] * f; for (int k = j+1; k <= i-1; k++) { g += V[k][j] * d[k]; e[k] += V[k][j] * f; } e[j] = g; } f = 0.0; for (int j = 0; j < i; j++) { e[j] /= h; f += e[j] * d[j]; } double hh = f / (h + h); for (int j = 0; j < i; j++) { e[j] -= hh * d[j]; } for (int j = 0; j < i; j++) { f = d[j]; g = e[j]; for (int k = j; k <= i-1; k++) { V[k][j] -= (f * e[k] + g * d[k]); } d[j] = V[i-1][j]; V[i][j] = 0.0; } } d[i] = h; } // Accumulate transformations. for (int i = 0; i < 3-1; i++) { V[3-1][i] = V[i][i]; V[i][i] = 1.0; double h = d[i+1]; if (h != 0.0) { for (int k = 0; k <= i; k++) { d[k] = V[k][i+1] / h; } for (int j = 0; j <= i; j++) { double g = 0.0; for (int k = 0; k <= i; k++) { g += V[k][i+1] * V[k][j]; } for (int k = 0; k <= i; k++) { V[k][j] -= g * d[k]; } } } for (int k = 0; k <= i; k++) { V[k][i+1] = 0.0; } } for (int j = 0; j < 3; j++) { d[j] = V[3-1][j]; V[3-1][j] = 0.0; } V[3-1][3-1] = 1.0; e[0] = 0.0; } // Symmetric tridiagonal QL algorithm. // This is derived from the Algol procedures tql2, by // Bowdler, Martin, Reinsch, and Wilkinson, Handbook for // Auto. Comp., Vol.ii-Linear Algebra, and the corresponding // Fortran subroutine in EISPACK. static void tql2(gemmi::Mat33& V, double d[3], double e[3]) { for (int i = 1; i < 3; i++) { e[i-1] = e[i]; } e[3-1] = 0.0; double f = 0.0; double tst1 = 0.0; double eps = std::pow(2.0,-52.0); for (int l = 0; l < 3; l++) { // Find small subdiagonal element tst1 = std::max(tst1, std::fabs(d[l]) + std::fabs(e[l])); int m = l; // MW: I changed "m < 3" to "m < 2", because if m==2 is followed by m++, // we access out of bounds d[3] in "p = d[m];" and later on e[3], getting // *** stack smashing detected ***. while (m < 2) { if (std::fabs(e[m]) <= eps*tst1) { break; } m++; } // If m == l, d[l] is an eigenvalue, // otherwise, iterate. if (m > l) { int iter = 0; do { iter = iter + 1; // (Could check iteration count here.) // Compute implicit shift double g = d[l]; double p = (d[l+1] - g) / (2.0 * e[l]); double r = std::sqrt(p*p + 1.0); if (p < 0) { r = -r; } d[l] = e[l] / (p + r); d[l+1] = e[l] * (p + r); double dl1 = d[l+1]; double h = g - d[l]; for (int i = l+2; i < 3; i++) { d[i] -= h; } f = f + h; // Implicit QL transformation. p = d[m]; double c = 1.0; double c2 = c; double c3 = c; double el1 = e[l+1]; double s = 0.0; double s2 = 0.0; for (int i = m-1; i >= l; i--) { c3 = c2; c2 = c; s2 = s; g = c * e[i]; h = c * p; r = std::sqrt(p*p + e[i]*e[i]); e[i+1] = s * r; s = e[i] / r; c = p / r; p = c * d[i] - s * g; d[i+1] = h + s * (c * g + s * d[i]); // Accumulate transformation. for (int k = 0; k < 3; k++) { h = V[k][i+1]; V[k][i+1] = s * V[k][i] + c * h; V[k][i] = c * V[k][i] - s * h; } } p = -s * s2 * c3 * el1 * e[l] / dl1; e[l] = s * p; d[l] = c * p; // Check for convergence. } while (std::fabs(e[l]) > eps*tst1); } d[l] = d[l] + f; e[l] = 0.0; } // Sort eigenvalues and corresponding vectors. for (int i = 0; i < 3-1; i++) { int k = i; double p = d[i]; for (int j = i+1; j < 3; j++) { if (d[j] < p) { k = j; p = d[j]; } } if (k != i) { d[k] = d[i]; d[i] = p; for (int j = 0; j < 3; j++) { p = V[j][i]; V[j][i] = V[j][k]; V[j][k] = p; } } } } namespace gemmi { Mat33 eigen_decomposition(const SMat33& A, double (&d)[3]) { double e[3]; Mat33 V = A.as_mat33(); tred2(V, d, e); tql2(V, d, e); return V; } } // namespace gemmi