From e1311df4df9ffe2520d0dd7b019ebe76783caca0 Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Fri, 6 Mar 2026 16:19:42 -0500 Subject: [PATCH 1/8] Initial port of codes from EMsoft to average orientations Signed-off-by: Michael Jackson --- Source/EbsdLib/Core/DirectionalStats.cpp | 872 +++++++++++++++++++++++ Source/EbsdLib/Core/DirectionalStats.hpp | 97 +++ Source/EbsdLib/Core/SourceList.cmake | 2 + Source/Test/CMakeLists.txt | 3 + Source/Test/DirectionalStatsTest.cpp | 61 ++ 5 files changed, 1035 insertions(+) create mode 100644 Source/EbsdLib/Core/DirectionalStats.cpp create mode 100644 Source/EbsdLib/Core/DirectionalStats.hpp create mode 100644 Source/Test/DirectionalStatsTest.cpp diff --git a/Source/EbsdLib/Core/DirectionalStats.cpp b/Source/EbsdLib/Core/DirectionalStats.cpp new file mode 100644 index 0000000..89c08cc --- /dev/null +++ b/Source/EbsdLib/Core/DirectionalStats.cpp @@ -0,0 +1,872 @@ +#include "DirectionalStats.hpp" + +#include "EbsdLib/Orientation/Quaternion.hpp" + +// ======================= DirectionStats::EMforDS_ (QuatD + OrientationD) ================= +// +// Assumptions (adjust names if they differ in your codebase): +// using QuatD = Quaternion; // your alias +// class Quaternion { +// Quaternion(T x, T y, T z, T w); // (x,y,z,w) +// void normalize(); +// void makePositive(); // canonicalize sign like Fortran's quat_pos() +// Quaternion operator*(const Quaternion&) const; +// }; +// +// class OrientationD { // Rodrigues-like; ctor: (x, y, z, l) +// OrientationD(double x, double y, double z, double l); +// }; +// +// class Symmetry { +// int getQnumber() const; +// QuatD getQuatfromArray(int one_based_index) const; // Fortran-style indexing +// }; +// +// class DirectionStats { +// int getN() const; +// int NumEM, NumIter, pgnum; +// Symmetry qsym; +// std::vector Estep_(const QuatD& Mu, double Kappa) const; // size N*Pmdims +// // Returns [w,x,y,z,kappa] in Fortran order: +// std::array Mstep_(const std::vector& R, int N, int Pmdims) const; +// void getQandL_(const std::array& MuKa, +// const std::vector& R, +// double& Qout, double& Lout) const; +// }; + +#include +#include +#include +#include +#include + +#include +#include + +using namespace ebsdlib; + +namespace +{ // ---------- Random helpers mirroring the Fortran routines ---------- + +template ::value>> +T BesselI0(T x) noexcept +{ + // Coefficients (cast to T) + const T P1 = T(1.0); + const T P2 = T(3.5156229); + const T P3 = T(3.0899424); + const T P4 = T(1.2067492); + const T P5 = T(0.2659732); + const T P6 = T(0.0360768); // 0.360768D-1 + const T P7 = T(0.0045813); // 0.45813D-2 + + const T Q1 = T(0.39894228); + const T Q2 = T(0.01328592); // 0.1328592D-1 + const T Q3 = T(0.00225319); // 0.225319D-2 + const T Q4 = T(-0.00157565); // -0.157565D-2 + const T Q5 = T(0.00916281); // 0.916281D-2 + const T Q6 = T(-0.02057706); // -0.2057706D-1 + const T Q7 = T(0.02635537); // 0.2635537D-1 + const T Q8 = T(-0.01647633); // -0.1647633D-1 + const T Q9 = T(0.00392377); // 0.392377D-2 + + const T ax = std::abs(x); + if(ax < T(3.75)) + { + const T y = (x / T(3.75)) * (x / T(3.75)); + return P1 + y * (P2 + y * (P3 + y * (P4 + y * (P5 + y * (P6 + y * P7))))); + } + else + { + const T y = T(3.75) / ax; + const T bx = std::exp(ax) / std::sqrt(ax); + const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); + return a * bx; + } +} + +template ::value>> +T BesselI1(T x) noexcept +{ + // Coefficients (from the Fortran routine), cast to T + const T P1 = T(0.5); + const T P2 = T(0.87890594); + const T P3 = T(0.51498869); + const T P4 = T(0.15084934); + const T P5 = T(0.02658733); // 0.2658733D-1 + const T P6 = T(0.00301532); // 0.301532D-2 + const T P7 = T(0.00032411); // 0.32411D-3 + + const T Q1 = T(0.39894228); + const T Q2 = T(-0.03988024); // -0.3988024D-1 + const T Q3 = T(-0.00362018); // -0.362018D-2 + const T Q4 = T(0.00163801); // 0.163801D-2 + const T Q5 = T(-0.01031555); // -0.1031555D-1 + const T Q6 = T(0.02282967); // 0.2282967D-1 + const T Q7 = T(-0.02895312); // -0.2895312D-1 + const T Q8 = T(0.01787654); // 0.1787654D-1 + const T Q9 = T(-0.00420059); // -0.420059D-2 + + const T ax = std::abs(x); + if(ax < T(3.75)) + { + const T y = (x / T(3.75)) * (x / T(3.75)); + // Small-argument series: note the leading factor x + return x * (P1 + y * (P2 + y * (P3 + y * (P4 + y * (P5 + y * (P6 + y * P7)))))); + } + else + { + const T y = T(3.75) / ax; + const T bx = std::exp(ax) / std::sqrt(ax); + const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); + // As in the provided Fortran, this branch does not apply sign(x). + return a * bx; + } +} + +// Assumes templated BesselI0 and BesselI1 are available. + +// Modified Bessel function of the first kind, integer order N: I_N(x) +template ::value>> +T BesselIn(T x, int N) noexcept +{ + // Special cases + if(N == 0) + return BesselI0(x); + if(N == 1) + return BesselI1(x); + if(x == T(0)) + return T(0); + + // Constants (mirroring Fortran) + constexpr int IACC = 40; + const T BIGNO = T(1e10); + const T BIGNI = T(1e-10); + + // Set up Miller downward recurrence + const T tox = T(2) / x; + T bip = T(0); + T bi = T(1); + T bessi = T(0); + + // M = 2 * ( N + int(sqrt(IACC * N)) ) + const int M = 2 * (N + static_cast(std::sqrt(static_cast(IACC * N)))); + + for(int j = M; j >= 1; --j) + { + const T bim = bip + static_cast(j) * tox * bi; + bip = bi; + bi = bim; + + if(std::abs(bi) > BIGNO) + { + bi *= BIGNI; + bip *= BIGNI; + bessi *= BIGNI; + } + if(j == N) + bessi = bip; + } + + // Normalize using I0(x) + bessi = bessi * BesselI0(x) / bi; + return bessi; +} + +// ---- small helper for I2 using a stable recurrence + small-x series ---- +template ::value>> +T BesselI2(T x) noexcept +{ + const T ax = std::abs(x); + if(ax < T(1e-6)) + { + // Series: I2(x) = x^2/8 + x^4/96 + O(x^6) + const T x2 = x * x; + return x2 * (T(1) / T(8)) + x2 * x2 * (T(1) / T(96)); + } + // Recurrence: I_{ν-1} - I_{ν+1} = (2ν/x) I_ν, with ν=1 -> I0 - I2 = (2/x) I1 + // => I2 = I0 - (2/x) * I1 + return BesselI0(x) - (T(2) / x) * BesselI1(x); +} + +double r8_uniform_01(uint32_t& seed) +{ + // Simple 32-bit LCG; returns (0,1). (Not cryptographically secure.) + seed = 1664525u * seed + 1013904223u; + // Map to (0,1); avoid exact 0 to keep log() safe + double u = (static_cast(seed) + 0.5) / static_cast(std::numeric_limits::max()); + if(u <= 0.0) + u = std::numeric_limits::min(); + if(u >= 1.0) + u = std::nextafter(1.0, 0.0); + return u; +} + +void r8vec_uniform_01(int m, uint32_t& seed, std::vector& r) +{ + r.resize(m); + for(int i = 0; i < m; ++i) + r[i] = r8_uniform_01(seed); +} + +// Faithful port of the Fortran r8vec_normal_01 +void r8vec_normal_01(int n, uint32_t& seed, double* x) +{ + if(n <= 0) + { + return; + } + + constexpr double r8_pi = 3.141592653589793238462643383279502884; + + int x_lo_index = 0; // Fortran 1-based -> 0-based + int x_hi_index = n - 1; + + // If we need just one new value, handle it directly. + if(x_hi_index - x_lo_index + 1 == 1) + { + double r1 = r8_uniform_01(seed); + if(r1 <= 0.0) + r1 = std::numeric_limits::min(); + double r2 = r8_uniform_01(seed); + x[x_hi_index] = std::sqrt(-2.0 * std::log(r1)) * std::cos(2.0 * r8_pi * r2); + return; + } + + // If we require an even number of values: + if((x_hi_index - x_lo_index) % 2 == 1) + { + const int m = (x_hi_index - x_lo_index + 1) / 2; + std::vector r; + r8vec_uniform_01(2 * m, seed, r); + + // Fill pairs: cos for even positions, sin for odd positions + for(int k = 0; k < m; ++k) + { + const double u1 = r[2 * k]; + const double u2 = r[2 * k + 1]; + const double rho = std::sqrt(-2.0 * std::log(std::max(u1, std::numeric_limits::min()))); + const double theta = 2.0 * r8_pi * u2; + + x[x_lo_index + 2 * k] = rho * std::cos(theta); + x[x_lo_index + 2 * k + 1] = rho * std::sin(theta); + } + return; + } + + // Otherwise, odd number of values (>1): generate an even number, fill all but the last, + // and compute the final one specially. + { + x_hi_index = x_hi_index - 1; + const int m = (x_hi_index - x_lo_index + 1) / 2 + 1; + + std::vector r; + r8vec_uniform_01(2 * m, seed, r); + + // Use the first (m-1) pairs to fill up to x_hi_index + for(int k = 0; k < m - 1; ++k) + { + const double u1 = r[2 * k]; + const double u2 = r[2 * k + 1]; + const double rho = std::sqrt(-2.0 * std::log(std::max(u1, std::numeric_limits::min()))); + const double theta = 2.0 * r8_pi * u2; + + x[x_lo_index + 2 * k] = rho * std::cos(theta); + x[x_lo_index + 2 * k + 1] = rho * std::sin(theta); + } + + // Final value uses the very last pair (2*m-2, 2*m-1) in 0-based indexing + const double u1 = r[2 * m - 2]; + const double u2 = r[2 * m - 1]; + const double rho = std::sqrt(-2.0 * std::log(std::max(u1, std::numeric_limits::min()))); + const double theta = 2.0 * r8_pi * u2; + + x[n - 1] = rho * std::cos(theta); + } +} + +} // anonymous namespace + +DirectionalStats::DirectionalStats(const std::string& DSType, LaueOps::Pointer laueOps) +: DStype(DSType) +{ + m_LaueOps = laueOps; + + // von Mises-Fisher mode: (DStype='VMF') + // the next part of the initial Matlab code computes a lookup table for the parameter Ap(u) (Appendix in paper) + // this lookup table is only used when the ratio of the BesselI functions is between 0 and 0.95; for the + // region between 0.95 and 1, we use an analytical approximation (see VMF_Mstep routine). + // + // Watson mode: (DStype='WAT') + // we've used a similar approach to create a lookup table for values of kappa that are smaller than 35, in + // which case we use the standard ratio of Kummer functions: Kummer[3/2,3,k]/Kummer[1/2,2,k]/k. For + // larger kappa values, we have an expansion using the large argument behavior of the modified Bessel functions. + // + + // ----- Optional DStype setup and lookup table generation ----- + if(!DSType.empty()) + { + // this->DStype = DStype; + + // Allocate/size parameter arrays + this->Apnum = 35000; + this->xAp.resize(this->Apnum); + this->yAp.resize(this->Apnum); + + // Define xAp(i) = 0.001 + (i-1)*0.001, i=1..Apnum (Fortran 1-based) + // In 0-based C++: xAp[k] = 0.001 + k*0.001 + for(int k = 0; k < this->Apnum; ++k) + { + this->xAp[k] = 0.001 + static_cast(k) * 0.001; + } + + if(this->DStype == "VMF") + { + // yAp(i) = I2(x) / I1(x) + for(int k = 0; k < this->Apnum; ++k) + { + const double x = this->xAp[k]; + const double denom = static_cast(BesselI1(x)); + const double numer = static_cast(BesselI2(x)); + // Guard against zero denom (very small x) + const double safeDen = (std::abs(denom) > 1e-300) ? denom : std::numeric_limits::min(); + this->yAp[k] = numer / safeDen; + } + } + else if(this->DStype == "WAT") + { + // yAp(i) = I1(x/2) / ((I0(x/2) - I1(x/2)) * x) + for(int k = 0; k < this->Apnum; ++k) + { + const double x = this->xAp[k]; + const double xh = 0.5 * x; + const double I1h = static_cast(BesselI1(xh)); + const double I0h = static_cast(BesselI0(xh)); + double denom = (I0h - I1h) * x; + if(!(std::abs(denom) > 0.0)) + denom = std::numeric_limits::min(); // guard + this->yAp[k] = I1h / denom; + } + } + } + + // ----- Optional symmetry initialization ----- + // if (PGnumOpt >= 0) + // { + // this->pgnum = PGnumOpt; + // this->qsym.QSym_Init(this->pgnum); + // this->Pmdims_ = m_LaueOps->getNumSymOps(); + // } +} + +DirectionalStats::~DirectionalStats() = default; + +// author: MDG, based on 2015 Chen's Matlab code, with simplifications +// version: 1.0 +// date: 01/23/20 +// +// Expectation maximization approach to maximum likelihood problem for mu and kappa +// +// this routine expects the input quaternion array to be stored in Xquats using the setQuatArray method +void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, bool verbose) +{ + // In this routine, we perform the EM algorithm to obtain an estimate for the + // mean direction and concentration parameter of the modified von Mises-Fisher (mVMF) + // distribution that models the statistics of the orientation point cloud. + + // array sizes + const int N = this->getN(); + const int Pmdims = m_LaueOps->getNumSymOps(); + const int NumEM = this->NumEM_; + const int NumIter = this->NumIter_; + + // initialize some auxiliary arrays + std::vector Mu_All(NumEM); // + std::vector Kappa_All(NumEM, 0.0); + std::vector L_All(NumEM, 0.0); + + // auto idxMu = [&](int init, int k) { return init * 4 + k; }; // k=0..3 → (w,x,y,z) + // main loop (EM typically uses a few starting parameter sets to make sure we don't get stuck in a local maximum) + for(int init = 0; init < NumEM; ++init) + { + // generate a normal random vector and normalize it as a starting guess for Mu (i.e., a unit quaternion) + std::array v; + r8vec_normal_01(4, seed, v.data()); + QuatD Mu = QuatD(v[0], v[1], v[2], v[3]).normalize().getPositiveOrientation(); + + // starting value for Kappa + double Kappa = 30.0; + // define the number of iterations and the Q and L function arrays + std::vector Q(NumIter, 0.0); + std::vector L(NumIter, 0.0); + + // and here we go with the EM iteration... + // we use quaternion multiplication throughout instead of the matrix version in the Matlab version + // quaternion multiplication has been verified against the 4x4 matrix multiplication of the Matlab code on 01/02/15 + for(int i = 0; i < NumIter; ++i) + { + // E-step + std::vector R = this->Estep_(Mu, Kappa); + + // M-step — returns MuKa + std::array MuKa = this->Mstep_(R, N, Pmdims); + + // Q and Likelihood + double Qi = 0.0, Li = 0.0; + this->getQandL_(MuKa, R, Qi, Li); + Q[i] = Qi; + L[i] = Li; + + // Persist latest params for this init + // MuKa is [x,y,z,w,kappa] matching QuatD(x,y,z,w) constructor + Mu_All[init] = QuatD(MuKa[0], MuKa[1], MuKa[2], MuKa[3]); + Kappa_All[init] = MuKa[4]; + L_All[init] = L[i]; + + // Update Mu/Kappa for next iter + Mu = Mu_All[init].getPositiveOrientation(); + Kappa = Kappa_All[init]; + + // Convergence: |Q(i) - Q(i-1)| < 0.01 + if(i >= 1 && std::fabs(Q[i] - Q[i - 1]) < 0.01) + { + break; + } + } + } + + // Pick best init by max likelihood + int dd = 0; + { + double best = -std::numeric_limits::infinity(); + for(int i = 0; i < NumEM; ++i) + { + if(L_All[i] > best) + { + best = L_All[i]; + dd = i; + } + } + } + + // Recover Mu for best init + QuatD Mu = Mu_All[dd]; + Mu.positiveOrientation(); + kappahat = Kappa_All[dd]; + + // Ensure Mu lies in the fundamental zone: + // Cycle symmetry equivalents (Fortran loop i=1..Pmdims → C++ i=0..Pmdims-1 with +1) + QuatD quat = Mu; + for(int i = 0; i < Pmdims; ++i) + { + QuatD qi = m_LaueOps->getQuatSymOp(i); // 1-based access + QuatD qu = (quat * qi).getPositiveOrientation(); + + // test FZ, and, if inside, convert back + if(m_LaueOps->IsInsideFZ(qu, m_LaueOps->getFZType(), m_LaueOps->getAxisOrderingType())) + { + muhat = qu; + return; + } + } + + // Fallback (once stubs are real, we should have returned above) + muhat = Mu; + muhat.positiveOrientation(); +} + +// Computes the E-step responsibilities matrix R (size N x Pmdims), column-major. +// Fortran reference: +// C = self%logCp_(kappa) +// do j=1,self%Pmdims +// PmMu = Mu * self%qsym%getQuatfromArray(j) +// R(1:self%N,j) = self%Density_(PmMu%get_quatd(), Kappa, C) +// end do +// Rdenom = 1.D0/sum(R,2) // row-wise sum over columns +// do j=1,self%Pmdims +// R(1:self%N,j) = R(1:self%N,j)*Rdenom(1:self%N) +// end do +// +// Assumed DirectionStats API (adjust if names differ): +// int getN() const; +// Symmetry qsym; // qsym.getQuatfromArray(1..Pmdims) +// int Pmdims == qsym.getQnumber() +// double logCp_(double kappa) const; +// std::vector Density_(const QuatD& q, double kappa, double C) const; // returns N-length vector +// +// Returns: std::vector of length N*Pmdims, column-major. +std::vector DirectionalStats::Estep_(const QuatD& Mu, double Kappa) const +{ + const int N = this->getN(); + const int Pmdims = m_LaueOps->getNumSymOps(); + + std::vector R(static_cast(N) * Pmdims, 0.0); + std::vector rowsum(N, 0.0); + + // C = logCp_(Kappa) + const double C = this->logCp_(Kappa); + + // Fill columns j = 0..Pmdims-1 (Fortran j=1..Pmdims) + for(int j = 0; j < Pmdims; ++j) + { + QuatD PmMu = Mu * m_LaueOps->getQuatSymOp(j); + + // Column vector of densities (length N) + std::vector col = this->Density_(PmMu, Kappa, C); + if(static_cast(col.size()) != N) + { + // Defensive: if Density_ returns unexpected length, truncate/pad. + col.resize(N, 0.0); + } + + // Store column in R (column-major) and accumulate row-sums + const size_t base = static_cast(j) * N; + for(int i = 0; i < N; ++i) + { + const double val = col[i]; + R[base + i] = val; + rowsum[i] += val; + } + } + + // Normalize rows: R(i, j) /= sum_j R(i, j) + // Guard against zero row-sum (very unlikely but defensive) + constexpr double tiny = 1e-300; + for(int j = 0; j < Pmdims; ++j) + { + const size_t base = static_cast(j) * N; + for(int i = 0; i < N; ++i) + { + const double denom = (rowsum[i] > tiny) ? rowsum[i] : tiny; + R[base + i] /= denom; + } + } + + return R; +} + +// Returns y of length N, where +// VMF: y_j = exp( C + kappa * dot(mu, q_j) ) +// WAT: y_j = exp( C + kappa * dot(mu, q_j)^2 ) +// +// Args: +// mu : mean direction (QuatD; stored as (x,y,z,w)) +// kappa : concentration parameter +// C : precomputed logCp(kappa) (i.e., log normalization constant) +// +// Notes: +// - Fortran used dot product on (w,x,y,z); here we compute the dot in (x,y,z,w) +// for both operands consistently, which is equivalent. +std::vector DirectionalStats::Density_(const QuatD& mu, double kappa, double C) const +{ + const int N = this->getN(); + std::vector y(N); + + const bool isVMF = (this->DStype == "VMF"); + const bool isWAT = (this->DStype == "WAT"); + + for(int j = 0; j < N; ++j) + { + QuatD q = m_XQuats[j]; + + const double dp = mu.dotProduct(q); + + if(isVMF) + { + y[j] = std::exp(C + kappa * dp); + } + else if(isWAT) + { + y[j] = std::exp(C + kappa * (dp * dp)); + } + else + { + // Default to VMF if type is unrecognized (you can throw/log if preferred) + y[j] = std::exp(C + kappa * dp); + } + } + + return y; +} + +double DirectionalStats::logCp_(double kappa) const +{ + // Precomputed constants (copied verbatim from Fortran) + // C = ln(1 / (2*pi)^2) + // C2 = ln(512 / sqrt(2) / pi^(3/2)) + // C2W = ln(128 * sqrt(pi)) + constexpr double C = -3.675754132818690967; // ln(1/(2*pi)^2) + constexpr double C2 = 4.1746562059854348688; // ln(512/sqrt(2)/pi^(3/2)) + constexpr double C2W = 5.4243952068443172530; // ln(128*sqrt(pi)) + + const bool isVMF = (this->DStype == "VMF"); + const bool isWAT = (this->DStype == "WAT"); + + double lCp = 0.0; + + if(isVMF) + { + // For kappa > 30: approximation + if(kappa > 30.0) + { + // lCp = C2 - kappa + log( kappa^4.5 / (-105 + 8*kappa*(-15 + 16*kappa*(-3 + 8*kappa))) ) + // Compute in log-space for stability: + const double num_log = 4.5 * std::log(kappa); + const double den_poly = -105.0 + 8.0 * kappa * (-15.0 + 16.0 * kappa * (-3.0 + 8.0 * kappa)); + lCp = C2 - kappa + (num_log - std::log(std::abs(den_poly))); + } + else + { + // lCp = C + log( kappa / I1(kappa) ) + const double I1 = BesselI1(kappa); + const double denom = (I1 > 0.0) ? I1 : std::numeric_limits::min(); + lCp = C + std::log(kappa / denom); + } + return lCp; + } + + if(isWAT) + { + if(kappa > 20.0) + { + // lCp = C2W - kappa + log( kappa^4.5 / (525 + 4*kappa*(45 + 8*kappa*(3 + 4*kappa))) ) + const double num_log = 4.5 * std::log(kappa); + const double den_poly = 525.0 + 4.0 * kappa * (45.0 + 8.0 * kappa * (3.0 + 4.0 * kappa)); + lCp = C2W - kappa + (num_log - std::log(den_poly)); + } + else + { + // lCp = -0.5*kappa - log( I0(0.5*kappa) - I1(0.5*kappa) ) + const double x = 0.5 * kappa; + const double I0 = BesselI0(x); + const double I1 = BesselI1(x); + double diff = I0 - I1; + if(!(diff > 0.0)) + diff = std::numeric_limits::min(); // guard + lCp = -0.5 * kappa - std::log(diff); + } + return lCp; + } + + // Fallback (if DStype is neither VMF nor WAT): return something sane; VMF default. + // You might prefer to throw or assert instead. + const double I1 = BesselI1(kappa); + const double denom = (I1 > 0.0) ? I1 : std::numeric_limits::min(); + return C + std::log(kappa / denom); +} + +std::array DirectionalStats::Mstep_(const std::vector& R, int N, int Pmdims) const +{ + std::array MuKa{0, 0, 0, 0, 0}; // [x,y,z,w,kappa] (EbsdLib order) + auto norm4 = [](const std::array& a) -> double { return std::sqrt(a[0] * a[0] + a[1] * a[1] + a[2] * a[2] + a[3] * a[3]); }; + + double y_scalar = 0.0; // "y" in the Fortran, used to compute kappa at the end + + if(this->DStype == "VMF") + { + // ----- VMF branch ----- + // tmpGamma = sum_{j=1..Pmdims} sum_{i=1..N} R(i,j) * (X_i * conj(qsym_j)) + std::array tmpGamma{0, 0, 0, 0}; // + + for(int j = 0; j < Pmdims; ++j) + { + const QuatD symj_conj = m_LaueOps->getQuatSymOp(j).conjugate(); + const size_t colBase = static_cast(j) * N; + + for(int i = 0; i < N; ++i) + { + const double rij = R[colBase + i]; + QuatD xi = this->m_XQuats[i]; // + QuatD qu = xi * symj_conj; + + // accumulate in EbsdLib (x,y,z,w) order + tmpGamma[0] += rij * qu.x(); + tmpGamma[1] += rij * qu.y(); + tmpGamma[2] += rij * qu.z(); + tmpGamma[3] += rij * qu.w(); + } + } + + const double nGamma = norm4(tmpGamma); + if(nGamma > 0.0) + { + MuKa[0] = tmpGamma[0] / nGamma; // x + MuKa[1] = tmpGamma[1] / nGamma; // y + MuKa[2] = tmpGamma[2] / nGamma; // z + MuKa[3] = tmpGamma[3] / nGamma; // w + } + else + { + MuKa[0] = MuKa[1] = MuKa[2] = 0.0; + MuKa[3] = 1.0; // fallback: identity quaternion + } + + y_scalar = nGamma / static_cast(N); + } + else if(this->DStype == "WAT") + { + // ----- WAT branch ----- + // Build Tscatt = (1/N) * sum_{j,i} R(i,j) * (x x^T), with x in (w,x,y,z) + Eigen::Matrix4d Tscatt = Eigen::Matrix4d::Zero(); + + for(int j = 0; j < Pmdims; ++j) + { + const QuatD symj_conj = m_LaueOps->getQuatSymOp(j).conjugate(); + const size_t colBase = static_cast(j) * N; + + for(int i = 0; i < N; ++i) + { + const double rij = R[colBase + i]; + QuatD xi = m_XQuats[i]; + QuatD qu = xi * symj_conj; + + // x in wxyz + Eigen::Vector4d xwxyz; + xwxyz << qu.w(), qu.x(), qu.y(), qu.z(); + + Tscatt.noalias() += rij * (xwxyz * xwxyz.transpose()); + } + } + + if(N > 0) + Tscatt *= (1.0 / static_cast(N)); + + // Largest eigenpair of symmetric Tscatt + Eigen::SelfAdjointEigenSolver es(Tscatt); + // Eigenvalues are ascending; the dominant eigenvector is the last column + const Eigen::Vector4d qq = es.eigenvectors().col(3); + + // Mu = dominant eigenvector (Fortran used A(:,4) from DSYEV with UPLO='U') + // qq is in (w,x,y,z) order from Eigen; store in EbsdLib (x,y,z,w) order + MuKa[0] = qq(1); // x + MuKa[1] = qq(2); // y + MuKa[2] = qq(3); // z + MuKa[3] = qq(0); // w + + // y = qq^T * Tscatt * qq + y_scalar = (qq.transpose() * Tscatt * qq)(0, 0); + } + else + { + // Unknown type conservative fallback: identity quaternion in (x,y,z,w) + MuKa[0] = MuKa[1] = MuKa[2] = 0.0; + MuKa[3] = 1.0; + y_scalar = 1.0 / static_cast(std::max(1, N)); + } + + // ----- Convert y -> kappa (same as Fortran) ----- + if(y_scalar >= 0.94) + { + if(this->DStype == "VMF") + { + MuKa[4] = (15.0 - 3.0 * y_scalar + std::sqrt(15.0 + 90.0 * y_scalar + 39.0 * y_scalar * y_scalar)) / (16.0 * (1.0 - y_scalar)); + } + else if(this->DStype == "WAT") + { + MuKa[4] = (5.0 * y_scalar - 11.0 - std::sqrt(39.0 - 12.0 * y_scalar + 9.0 * y_scalar * y_scalar)) / (8.0 * (y_scalar - 1.0)); + } + else + { + // default VMF-style + MuKa[4] = (15.0 - 3.0 * y_scalar + std::sqrt(15.0 + 90.0 * y_scalar + 39.0 * y_scalar * y_scalar)) / (16.0 * (1.0 - y_scalar)); + } + } + else + { + // Lookup: minloc(|y - yAp|), with the Fortran quirk (if idx==1 → use 2) + int M = static_cast(this->Apnum); // mirror Fortran's Apnum + if(M <= 0) + { + MuKa[4] = 30.0; // defensive default + } + else + { + // assume xAp and yAp are sized at least Apnum + int idx = 0; + double best = std::numeric_limits::infinity(); + for(int k = 0; k < M; ++k) + { + const double d = std::abs(y_scalar - this->yAp[k]); + if(d < best) + { + best = d; + idx = k; + } + } + if(idx == 0 && M > 1) + idx = 1; // Fortran: if (minp.eq.1) minp = 2 + MuKa[4] = this->xAp[idx]; + } + } + + return MuKa; +} + +// Computes Q and L given MuKa = [x,y,z,w,kappa] (EbsdLib order) +// and R (responsibilities, N x Pmdims, column-major). +void DirectionalStats::getQandL_(const std::array& MuKa, const std::vector& R, double& Q, double& L) const +{ + const int N = this->getN(); + const int Pmdims = m_LaueOps->getNumSymOps(); + + // Keep old values in case Phi has non-positive entries + const double oldQ = Q; + const double oldL = L; + + // C = logCp_(kappa); For VMF ONLY, Fortran exponentiates C before passing to Density_ + double C = this->logCp_(MuKa[4]); // MuKa[4] is kappa + if(this->DStype == "VMF") + { + C = std::exp(C); + } + + // Build Phi(N, Pmdims) column-wise using Density_(PmMu, kappa, C) + // MuKa is (x,y,z,w) matching QuatD convention + const QuatD qu(MuKa[0], MuKa[1], MuKa[2], MuKa[3]); + + std::vector Phi_storage(static_cast(N) * Pmdims, 0.0); + Eigen::Map> Phi(Phi_storage.data(), N, Pmdims); + + for(int j = 0; j < Pmdims; ++j) + { + // PmMu = qsym(j+1) * qu (Fortran did: PmMu = qsym(j) * qu) + QuatD PmMu = m_LaueOps->getQuatSymOp(j) * qu; + + // Density_ returns an N-length vector + std::vector col = this->Density_(PmMu, MuKa[4], C); + if(static_cast(col.size()) != N) + col.resize(N, 0.0); + + // Store as column j (column-major) + for(int i = 0; i < N; ++i) + { + Phi(i, j) = col[i]; + } + } + + if(Pmdims > 0) + { + Phi.array() /= static_cast(Pmdims); + } + + // If minval(Phi) > 0, compute: + // L = sum( log( sum(Phi, 2) ) ) // row-wise sum, then log and sum + // Q = sum( R * log(Phi) ) // elementwise + const double minPhi = Phi.minCoeff(); + if(minPhi > 0.0) + { + // L + Eigen::VectorXd rowSums = Phi.rowwise().sum(); + L = rowSums.array().log().sum(); + + // Q + Eigen::Map> Rm(R.data(), N, Pmdims); + Q = (Rm.array() * Phi.array().log()).sum(); + } + else + { + // Reuse old values if any Phi <= 0 + L = oldL; + Q = oldQ; + } +} diff --git a/Source/EbsdLib/Core/DirectionalStats.hpp b/Source/EbsdLib/Core/DirectionalStats.hpp new file mode 100644 index 0000000..3316859 --- /dev/null +++ b/Source/EbsdLib/Core/DirectionalStats.hpp @@ -0,0 +1,97 @@ +#pragma once + +#include "EbsdLib/Core/EbsdLibConstants.h" + +#include "EbsdLib/EbsdLib.h" +#include "EbsdLib/LaueOps/LaueOps.h" + +#include +#include +#include + +namespace ebsdlib +{ +class EbsdLib_EXPORT DirectionalStats +{ + public: + DirectionalStats(const std::string& DSType, LaueOps::Pointer laueOps); + virtual ~DirectionalStats(); + + DirectionalStats(const DirectionalStats&) = delete; + DirectionalStats(DirectionalStats&&) noexcept = delete; + DirectionalStats& operator=(const DirectionalStats&) = delete; + DirectionalStats& operator=(DirectionalStats&&) noexcept = delete; + + void setNumEM(int NumEM) + { + NumEM_ = NumEM; + } + void setNumIter(int NumIter) + { + NumIter_ = NumIter; + } + + void EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, bool verbose); + + std::vector Estep_(const QuatD& Mu, double Kappa) const; + + std::vector Density_(const QuatD& mu, double kappa, double C) const; + + double logCp_(double kappa) const; + + std::array Mstep_(const std::vector& R, int N, int Pmdims) const; + + void getQandL_(const std::array& MuKa, const std::vector& R, double& Q, double& L) const; + + // struct qsym_ + // { + // + // + // QuatD getQuatfromArray(int i) const + // { + // return laueOps->getQuatSymOp(i); + // } + // + // } qsym; + + // struct Xquats_ + // { + // + // std::vector Quats; + // } Xquats; + + // int getQnumber() const + // { + // return laueOps->getNumSymOps(); + // } + + QuatD getQuatfromArray(int i) const + { + return m_XQuats[i]; + } + + void setQuatArray(const std::vector& quats) + { + m_XQuats = quats; // THIS IS GOING TO MAKE COPY!!! THIS IS REALLY BAD. + } + + int getN() const + { + return m_XQuats.size(); + } + + private: + int NumEM_ = 0; + int NumIter_ = 0; + std::string DStype = ""; + // int Pmdims_ = 0; // This is just the number of Symmetry operators for a given LaueClass + + int Apnum = 3500; + std::vector xAp; + std::vector yAp; + + std::vector m_XQuats; + + LaueOps::Pointer m_LaueOps; +}; +} diff --git a/Source/EbsdLib/Core/SourceList.cmake b/Source/EbsdLib/Core/SourceList.cmake index 50b1d4b..1322518 100644 --- a/Source/EbsdLib/Core/SourceList.cmake +++ b/Source/EbsdLib/Core/SourceList.cmake @@ -11,6 +11,7 @@ set(EbsdLib_${DIR_NAME}_HDRS ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/OrientationMath.h ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/OrientationTransformation.hpp ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/EbsdStringLiteral.hpp + ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/DirectionalStats.hpp ) set(EbsdLib_${DIR_NAME}_SRCS @@ -18,6 +19,7 @@ set(EbsdLib_${DIR_NAME}_SRCS ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/EbsdTransform.cpp ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/EbsdDataArray.cpp ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/OrientationMath.cpp + ${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/${DIR_NAME}/DirectionalStats.cpp ) if(EbsdLib_INSTALL_FILES) diff --git a/Source/Test/CMakeLists.txt b/Source/Test/CMakeLists.txt index 737d5cb..6cc244e 100644 --- a/Source/Test/CMakeLists.txt +++ b/Source/Test/CMakeLists.txt @@ -48,6 +48,9 @@ set(EbsdLib_UnitTest_SRCS ${EbsdLibProj_SOURCE_DIR}/Source/Test/ModifiedLambertProjectionArrayTest.cpp ${EbsdLibProj_SOURCE_DIR}/Source/Test/PoleFigureUtilitiesTest.cpp ${EbsdLibProj_SOURCE_DIR}/Source/Test/TiffWriterTest.cpp + + ${EbsdLibProj_SOURCE_DIR}/Source/Test/DirectionalStatsTest.cpp + ) diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp new file mode 100644 index 0000000..7094952 --- /dev/null +++ b/Source/Test/DirectionalStatsTest.cpp @@ -0,0 +1,61 @@ +#include + + + +#include "EbsdLib/Core/DirectionalStats.hpp" +#include "EbsdLib/EbsdLib.h" +#include "EbsdLib/LaueOps/LaueOps.h" +#include "EbsdLib/Orientation/Quaternion.hpp" + +#include "UnitTestSupport.hpp" + +#include "EbsdLib/Test/EbsdLibTestFileLocations.h" + +#include + +using namespace ebsdlib; + +//clang-format off +namespace Detail +{ +std::vector k_TestQuats = { + {0.6719963424253053, 0.6129423860730265, 0.1364166710960659, 0.3925723359703083}, {0.295631110116223, 0.8806176765212745, -0.1670640703896814, 0.330460816004792}, + {0.293789811168501, 0.8831169225237752, -0.1660320799434538, 0.3259223779297207}, {0.2947005642746592, 0.8832293192391356, -0.1668647237149576, 0.3243666305773475}, + {0.1769340339862296, 0.9269220251506355, 0.1767900887688091, 0.2797412579887368}, {-0.4895854071041807, 0.7937642457108052, 0.0101229019146293, 0.3607519622103487}, + {-0.4885846329994489, 0.7943361326081295, 0.007316124555987299, 0.3609177733936573}, {-0.4891812284025829, 0.7943711408640211, 0.005622187254144007, 0.3600619493245755}, + {-0.4904884701659861, 0.7944995174028157, 0.01142771077728101, 0.3578560952496329}, {0.6682755620419383, 0.6167302380229949, 0.1345230991224496, 0.3936433950774778}, + {0.669694655986085, 0.6188030782527685, 0.1372821020479966, 0.3869695628158121}, {0.6725537285776072, 0.6116846895234272, 0.1362780204804377, 0.3936262490141125}, + {0.6712100069793456, 0.6122801449826168, 0.1349260392167796, 0.3954555784561961}, {0.1724037140729195, 0.9289624416784542, 0.1788682254529524, 0.27443013545888}, + {0.1753504855620956, 0.9267758042757149, 0.1810262782021287, 0.2785108658966909}, {0.1781196317732192, 0.9243210069735922, 0.1813607833836466, 0.284626666169506}, + {-0.4860300998793424, 0.7962186305444112, 0.01011143900233245, 0.3601505146276495}, {-0.4888952933345148, 0.7960889874984892, 0.007050530465747282, 0.3566146465852751}, + {0.2949445932779656, 0.8840049176186158, -0.16492632529573, 0.3230205871870195}, {0.1773081200034897, 0.9267173624983174, 0.1786384658179278, 0.2790072743768655}, + {-0.4859900547906299, 0.7949907303647343, 0.009415733770101149, 0.3629252667372687}, {-0.4927679779186163, 0.7939850383340995, 0.005047892871246353, 0.3560084235199459}}; + +} +//clang-format on + +TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") +{ + std::vector ops = LaueOps::GetAllOrientationOps(); + + DirectionalStats dictVMF("VMF", ops[1]); // Use Cubic High for this test? + dictVMF.setNumEM(25); + dictVMF.setNumIter(30); + dictVMF.setQuatArray(Detail::k_TestQuats); + + // VMF averaging + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictVMF.EMforDS(seed, muhat, kappahat, false); +} + +TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") +{ + for(size_t sgNum = 1; sgNum <= 230; ++sgNum) + { + auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); + } +} + From 47bf98fe67c2a4fe1e744f1d20535402d344d336 Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Fri, 6 Mar 2026 17:01:44 -0500 Subject: [PATCH 2/8] Adding Unit test for VMF and Watson sampling Orientation Average Signed-off-by: Michael Jackson --- Data/quat_test.txt | 22 ++++++++++ Source/Test/DirectionalStatsTest.cpp | 63 +++++++++++++++++++++++++--- 2 files changed, 79 insertions(+), 6 deletions(-) create mode 100644 Data/quat_test.txt diff --git a/Data/quat_test.txt b/Data/quat_test.txt new file mode 100644 index 0000000..9b4ea00 --- /dev/null +++ b/Data/quat_test.txt @@ -0,0 +1,22 @@ +0.392572 0.671996 0.612942 0.136417 +0.330461 0.295631 0.880618 -0.167064 +0.325922 0.29379 0.883117 -0.166032 +0.324367 0.294701 0.883229 -0.166865 +0.279741 0.176934 0.926922 0.17679 +0.360752 -0.489585 0.793764 0.0101229 +0.360918 -0.488585 0.794336 0.00731612 +0.360062 -0.489181 0.794371 0.00562219 +0.357856 -0.490488 0.7945 0.0114277 +0.393643 0.668276 0.61673 0.134523 +0.38697 0.669695 0.618803 0.137282 +0.393626 0.672554 0.611685 0.136278 +0.395456 0.67121 0.61228 0.134926 +0.27443 0.172404 0.928962 0.178868 +0.278511 0.17535 0.926776 0.181026 +0.284627 0.17812 0.924321 0.181361 +0.360151 -0.48603 0.796219 0.0101114 +0.356615 -0.488895 0.796089 0.00705053 +0.323021 0.294945 0.884005 -0.164926 +0.279007 0.177308 0.926717 0.178638 +0.362925 -0.48599 0.794991 0.00941573 +0.356008 -0.492768 0.793985 0.00504789 \ No newline at end of file diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index 7094952..e03287d 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -7,11 +7,16 @@ #include "EbsdLib/LaueOps/LaueOps.h" #include "EbsdLib/Orientation/Quaternion.hpp" +#include + #include "UnitTestSupport.hpp" #include "EbsdLib/Test/EbsdLibTestFileLocations.h" +#include +#include #include +#include using namespace ebsdlib; @@ -34,28 +39,74 @@ std::vector k_TestQuats = { } //clang-format on +TEST_CASE("DirectionalStatsTest:Test Print", "[DirectionalStatsTest]") +{ + for(const auto& quat : Detail::k_TestQuats) + { + std::cout << quat.w() << " " << quat.x()<< " " << quat.y()<< " " << quat.z() << std::endl; + } +} + + +// Port of the Fortran orav_ subroutine from mod_orav.f90 +// Tests VMF and Watson directional statistics averaging TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") { std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High - DirectionalStats dictVMF("VMF", ops[1]); // Use Cubic High for this test? + // VMF averaging (mirrors Fortran: dictVMF = DirStat_T(DStype='VMF', pgnum=pgnum)) + DirectionalStats dictVMF("VMF", cubicOps); dictVMF.setNumEM(25); dictVMF.setNumIter(30); dictVMF.setQuatArray(Detail::k_TestQuats); - // VMF averaging uint32_t seed = 43514; QuatD muhat = QuatD::identity(); double kappahat = 0.0; dictVMF.EMforDS(seed, muhat, kappahat, false); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion von Mises-Fisher average\n"); + std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %16.12f\n", kappahat); + std::printf(" eq. deg. : %16.12f\n", eqDeg); +} + +TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") +{ + std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High + + // Watson averaging (mirrors Fortran: dictWAT = DirStat_T(DStype='WAT', pgnum=pgnum)) + DirectionalStats dictWAT("WAT", cubicOps); + dictWAT.setNumEM(25); + dictWAT.setNumIter(30); + dictWAT.setQuatArray(Detail::k_TestQuats); + + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictWAT.EMforDS(seed, muhat, kappahat, false); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion Watson average\n"); + std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %16.12f\n", kappahat); + std::printf(" eq. deg. : %16.12f\n", eqDeg); } TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") { - for(size_t sgNum = 1; sgNum <= 230; ++sgNum) - { - auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); - } + for(size_t sgNum = 1; sgNum <= 230; ++sgNum) + { + auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); + } } From c4c0c100e2e0a5d3f54daaa2550e2b09782c4d0f Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Sat, 7 Mar 2026 08:31:13 -0500 Subject: [PATCH 3/8] Fixing the PRNG functions to match EMsoft Signed-off-by: Michael Jackson --- Source/EbsdLib/Core/DirectionalStats.cpp | 20 ++++++++------- Source/Test/DirectionalStatsTest.cpp | 32 ++++++++++++++++++------ 2 files changed, 36 insertions(+), 16 deletions(-) diff --git a/Source/EbsdLib/Core/DirectionalStats.cpp b/Source/EbsdLib/Core/DirectionalStats.cpp index 89c08cc..4a69c05 100644 --- a/Source/EbsdLib/Core/DirectionalStats.cpp +++ b/Source/EbsdLib/Core/DirectionalStats.cpp @@ -189,17 +189,19 @@ T BesselI2(T x) noexcept return BesselI0(x) - (T(2) / x) * BesselI1(x); } +// Park-Miller "minimal standard" PRNG — matches the Fortran r8_uniform_01 exactly. +// Reference: Lewis, Goodman, Miller (1969); Schrage's method to avoid overflow. +// seed = 16807 * seed mod (2^31 - 1) +// result = seed / (2^31 - 1) double r8_uniform_01(uint32_t& seed) { - // Simple 32-bit LCG; returns (0,1). (Not cryptographically secure.) - seed = 1664525u * seed + 1013904223u; - // Map to (0,1); avoid exact 0 to keep log() safe - double u = (static_cast(seed) + 0.5) / static_cast(std::numeric_limits::max()); - if(u <= 0.0) - u = std::numeric_limits::min(); - if(u >= 1.0) - u = std::nextafter(1.0, 0.0); - return u; + int32_t s = static_cast(seed); + const int32_t k = s / 127773; + s = 16807 * (s - k * 127773) - k * 2836; + if(s < 0) + s += 2147483647; + seed = static_cast(s); + return static_cast(s) * 4.656612875e-10; } void r8vec_uniform_01(int m, uint32_t& seed, std::vector& r) diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index e03287d..82f22b9 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -48,6 +48,7 @@ TEST_CASE("DirectionalStatsTest:Test Print", "[DirectionalStatsTest]") } + // Port of the Fortran orav_ subroutine from mod_orav.f90 // Tests VMF and Watson directional statistics averaging TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") @@ -74,6 +75,15 @@ TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); std::printf(" kappa : %16.12f\n", kappahat); std::printf(" eq. deg. : %16.12f\n", eqDeg); + + + REQUIRE (muhat.w() == Approx(0.84950496579883705 )); + REQUIRE (muhat.x() == Approx(-0.11703380290527357)); + REQUIRE (muhat.y() == Approx(-0.41859550518870220)); + REQUIRE (muhat.z() == Approx(0.29903545792507868)); + REQUIRE (kappahat == 31.041324777872255); + REQUIRE (eqDeg == 14.582781149219644); + } TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") @@ -100,13 +110,21 @@ TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); std::printf(" kappa : %16.12f\n", kappahat); std::printf(" eq. deg. : %16.12f\n", eqDeg); -} -TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") -{ - for(size_t sgNum = 1; sgNum <= 230; ++sgNum) - { - auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); - } + REQUIRE (muhat.w() == Approx(0.89092674559930174)); + REQUIRE (muhat.x() == Approx(-3.6428986725595566E-002)); + REQUIRE (muhat.y() == Approx(-0.34211765663628535)); + REQUIRE (muhat.z() == Approx(0.29644218984429377)); + REQUIRE (kappahat == 14.547000000000001); + REQUIRE (eqDeg == 21.368338461543093); + } +// TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") +// { +// for(size_t sgNum = 1; sgNum <= 230; ++sgNum) +// { +// auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); +// } +// } + From cc7a950315a5a19048c3fcf6965d34e9757d19d3 Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Sat, 7 Mar 2026 09:58:49 -0500 Subject: [PATCH 4/8] Fixing DirectionalStats bugs Signed-off-by: Michael Jackson --- Source/EbsdLib/Core/DirectionalStats.cpp | 181 ++++++++++++----------- Source/Test/DirectionalStatsTest.cpp | 94 +++++++----- 2 files changed, 147 insertions(+), 128 deletions(-) diff --git a/Source/EbsdLib/Core/DirectionalStats.cpp b/Source/EbsdLib/Core/DirectionalStats.cpp index 4a69c05..fb3f34b 100644 --- a/Source/EbsdLib/Core/DirectionalStats.cpp +++ b/Source/EbsdLib/Core/DirectionalStats.cpp @@ -48,44 +48,43 @@ using namespace ebsdlib; namespace { // ---------- Random helpers mirroring the Fortran routines ---------- -template ::value>> +template >> T BesselI0(T x) noexcept { // Coefficients (cast to T) - const T P1 = T(1.0); - const T P2 = T(3.5156229); - const T P3 = T(3.0899424); - const T P4 = T(1.2067492); - const T P5 = T(0.2659732); - const T P6 = T(0.0360768); // 0.360768D-1 - const T P7 = T(0.0045813); // 0.45813D-2 - - const T Q1 = T(0.39894228); - const T Q2 = T(0.01328592); // 0.1328592D-1 - const T Q3 = T(0.00225319); // 0.225319D-2 - const T Q4 = T(-0.00157565); // -0.157565D-2 - const T Q5 = T(0.00916281); // 0.916281D-2 - const T Q6 = T(-0.02057706); // -0.2057706D-1 - const T Q7 = T(0.02635537); // 0.2635537D-1 - const T Q8 = T(-0.01647633); // -0.1647633D-1 - const T Q9 = T(0.00392377); // 0.392377D-2 + const T p1 = T(1.0); + const T p2 = T(3.5156229); + const T p3 = T(3.0899424); + const T p4 = T(1.2067492); + const T p5 = T(0.2659732); + const T p6 = T(0.0360768); // 0.360768D-1 + const T p7 = T(0.0045813); // 0.45813D-2 + + const T q1 = T(0.39894228); + const T q2 = T(0.01328592); // 0.1328592D-1 + const T q3 = T(0.00225319); // 0.225319D-2 + const T q4 = T(-0.00157565); // -0.157565D-2 + const T q5 = T(0.00916281); // 0.916281D-2 + const T q6 = T(-0.02057706); // -0.2057706D-1 + const T q7 = T(0.02635537); // 0.2635537D-1 + const T q8 = T(-0.01647633); // -0.1647633D-1 + const T q9 = T(0.00392377); // 0.392377D-2 const T ax = std::abs(x); if(ax < T(3.75)) { const T y = (x / T(3.75)) * (x / T(3.75)); - return P1 + y * (P2 + y * (P3 + y * (P4 + y * (P5 + y * (P6 + y * P7))))); - } - else - { - const T y = T(3.75) / ax; - const T bx = std::exp(ax) / std::sqrt(ax); - const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); - return a * bx; + return p1 + y * (p2 + y * (p3 + y * (p4 + y * (p5 + y * (p6 + y * p7))))); } + + const T y = T(3.75) / ax; + const T bx = std::exp(ax) / std::sqrt(ax); + const T a = q1 + y * (q2 + y * (q3 + y * (q4 + y * (q5 + y * (q6 + y * (q7 + y * (q8 + y * 19))))))); + return a * bx; + } -template ::value>> +template >> T BesselI1(T x) noexcept { // Coefficients (from the Fortran routine), cast to T @@ -114,34 +113,36 @@ T BesselI1(T x) noexcept // Small-argument series: note the leading factor x return x * (P1 + y * (P2 + y * (P3 + y * (P4 + y * (P5 + y * (P6 + y * P7)))))); } - else - { - const T y = T(3.75) / ax; + + const T y = T(3.75) / ax; const T bx = std::exp(ax) / std::sqrt(ax); const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); // As in the provided Fortran, this branch does not apply sign(x). return a * bx; - } + } // Assumes templated BesselI0 and BesselI1 are available. // Modified Bessel function of the first kind, integer order N: I_N(x) -template ::value>> +template >> T BesselIn(T x, int N) noexcept { // Special cases - if(N == 0) + if(N == 0) { return BesselI0(x); - if(N == 1) +} + if(N == 1) { return BesselI1(x); - if(x == T(0)) +} + if(x == T(0)) { return T(0); +} // Constants (mirroring Fortran) - constexpr int IACC = 40; - const T BIGNO = T(1e10); - const T BIGNI = T(1e-10); + constexpr int iacc = 40; + const T bigno = T(1e10); + const T bigni = T(1e-10); // Set up Miller downward recurrence const T tox = T(2) / x; @@ -150,22 +151,23 @@ T BesselIn(T x, int N) noexcept T bessi = T(0); // M = 2 * ( N + int(sqrt(IACC * N)) ) - const int M = 2 * (N + static_cast(std::sqrt(static_cast(IACC * N)))); + const int M = 2 * (N + static_cast(std::sqrt(static_cast(iacc * N)))); for(int j = M; j >= 1; --j) { - const T bim = bip + static_cast(j) * tox * bi; + const T bim = bip + (static_cast(j) * tox * bi); bip = bi; bi = bim; - if(std::abs(bi) > BIGNO) + if(std::abs(bi) > bigno) { - bi *= BIGNI; - bip *= BIGNI; - bessi *= BIGNI; + bi *= bigni; + bip *= bigni; + bessi *= bigni; } - if(j == N) + if(j == N) { bessi = bip; +} } // Normalize using I0(x) @@ -174,7 +176,7 @@ T BesselIn(T x, int N) noexcept } // ---- small helper for I2 using a stable recurrence + small-x series ---- -template ::value>> +template >> T BesselI2(T x) noexcept { const T ax = std::abs(x); @@ -182,11 +184,11 @@ T BesselI2(T x) noexcept { // Series: I2(x) = x^2/8 + x^4/96 + O(x^6) const T x2 = x * x; - return x2 * (T(1) / T(8)) + x2 * x2 * (T(1) / T(96)); + return (x2 * (T(1) / T(8))) + (x2 * x2 * (T(1) / T(96))); } // Recurrence: I_{ν-1} - I_{ν+1} = (2ν/x) I_ν, with ν=1 -> I0 - I2 = (2/x) I1 // => I2 = I0 - (2/x) * I1 - return BesselI0(x) - (T(2) / x) * BesselI1(x); + return BesselI0(x) - ((T(2) / x) * BesselI1(x)); } // Park-Miller "minimal standard" PRNG — matches the Fortran r8_uniform_01 exactly. @@ -197,9 +199,10 @@ double r8_uniform_01(uint32_t& seed) { int32_t s = static_cast(seed); const int32_t k = s / 127773; - s = 16807 * (s - k * 127773) - k * 2836; - if(s < 0) + s = (16807 * (s - k * 127773)) - (k * 2836); + if(s < 0) { s += 2147483647; +} seed = static_cast(s); return static_cast(s) * 4.656612875e-10; } @@ -207,9 +210,10 @@ double r8_uniform_01(uint32_t& seed) void r8vec_uniform_01(int m, uint32_t& seed, std::vector& r) { r.resize(m); - for(int i = 0; i < m; ++i) + for(int i = 0; i < m; ++i) { r[i] = r8_uniform_01(seed); } +} // Faithful port of the Fortran r8vec_normal_01 void r8vec_normal_01(int n, uint32_t& seed, double* x) @@ -228,8 +232,9 @@ void r8vec_normal_01(int n, uint32_t& seed, double* x) if(x_hi_index - x_lo_index + 1 == 1) { double r1 = r8_uniform_01(seed); - if(r1 <= 0.0) + if(r1 <= 0.0) { r1 = std::numeric_limits::min(); +} double r2 = r8_uniform_01(seed); x[x_hi_index] = std::sqrt(-2.0 * std::log(r1)) * std::cos(2.0 * r8_pi * r2); return; @@ -378,59 +383,60 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b // array sizes const int N = this->getN(); - const int Pmdims = m_LaueOps->getNumSymOps(); - const int NumEM = this->NumEM_; - const int NumIter = this->NumIter_; + const int pmdims = m_LaueOps->getNumSymOps(); + const int numEm = this->NumEM_; + const int numIter = this->NumIter_; // initialize some auxiliary arrays - std::vector Mu_All(NumEM); // - std::vector Kappa_All(NumEM, 0.0); - std::vector L_All(NumEM, 0.0); + std::vector muAll(numEm); // + std::vector kappaAll(numEm, 0.0); + std::vector lAll(numEm, 0.0); // auto idxMu = [&](int init, int k) { return init * 4 + k; }; // k=0..3 → (w,x,y,z) // main loop (EM typically uses a few starting parameter sets to make sure we don't get stuck in a local maximum) - for(int init = 0; init < NumEM; ++init) + for(int init = 0; init < numEm; ++init) { // generate a normal random vector and normalize it as a starting guess for Mu (i.e., a unit quaternion) std::array v; r8vec_normal_01(4, seed, v.data()); - QuatD Mu = QuatD(v[0], v[1], v[2], v[3]).normalize().getPositiveOrientation(); + // v comes from Fortran-order PRNG: v[0]=w, v[1]=x, v[2]=y, v[3]=z + QuatD mu = QuatD(v[1], v[2], v[3], v[0]).normalize().getPositiveOrientation(); // starting value for Kappa - double Kappa = 30.0; + double kappa = 30.0; // define the number of iterations and the Q and L function arrays - std::vector Q(NumIter, 0.0); - std::vector L(NumIter, 0.0); + std::vector q(numIter, 0.0); + std::vector l(numIter, 0.0); // and here we go with the EM iteration... // we use quaternion multiplication throughout instead of the matrix version in the Matlab version // quaternion multiplication has been verified against the 4x4 matrix multiplication of the Matlab code on 01/02/15 - for(int i = 0; i < NumIter; ++i) + for(int i = 0; i < numIter; ++i) { // E-step - std::vector R = this->Estep_(Mu, Kappa); + std::vector const r = this->Estep_(mu, kappa); // M-step — returns MuKa - std::array MuKa = this->Mstep_(R, N, Pmdims); + std::array muKa = this->Mstep_(r, N, pmdims); // Q and Likelihood double Qi = 0.0, Li = 0.0; - this->getQandL_(MuKa, R, Qi, Li); - Q[i] = Qi; - L[i] = Li; + this->getQandL_(muKa, r, Qi, Li); + q[i] = Qi; + l[i] = Li; // Persist latest params for this init // MuKa is [x,y,z,w,kappa] matching QuatD(x,y,z,w) constructor - Mu_All[init] = QuatD(MuKa[0], MuKa[1], MuKa[2], MuKa[3]); - Kappa_All[init] = MuKa[4]; - L_All[init] = L[i]; + muAll[init] = QuatD(muKa[0], muKa[1], muKa[2], muKa[3]); + kappaAll[init] = muKa[4]; + lAll[init] = l[i]; - // Update Mu/Kappa for next iter - Mu = Mu_All[init].getPositiveOrientation(); - Kappa = Kappa_All[init]; + // Update Mu/Kappa for next iter (Fortran does NOT call quat_pos here) + mu = muAll[init]; + kappa = kappaAll[init]; // Convergence: |Q(i) - Q(i-1)| < 0.01 - if(i >= 1 && std::fabs(Q[i] - Q[i - 1]) < 0.01) + if(i >= 1 && std::fabs(q[i] - q[i - 1]) < 0.01) { break; } @@ -441,28 +447,28 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b int dd = 0; { double best = -std::numeric_limits::infinity(); - for(int i = 0; i < NumEM; ++i) + for(int i = 0; i < numEm; ++i) { - if(L_All[i] > best) + if(lAll[i] > best) { - best = L_All[i]; + best = lAll[i]; dd = i; } } } // Recover Mu for best init - QuatD Mu = Mu_All[dd]; - Mu.positiveOrientation(); - kappahat = Kappa_All[dd]; + QuatD mu = muAll[dd]; + mu.positiveOrientation(); + kappahat = kappaAll[dd]; // Ensure Mu lies in the fundamental zone: // Cycle symmetry equivalents (Fortran loop i=1..Pmdims → C++ i=0..Pmdims-1 with +1) - QuatD quat = Mu; - for(int i = 0; i < Pmdims; ++i) + QuatD const quat = mu; + for(int i = 0; i < pmdims; ++i) { - QuatD qi = m_LaueOps->getQuatSymOp(i); // 1-based access - QuatD qu = (quat * qi).getPositiveOrientation(); + QuatD const qi = m_LaueOps->getQuatSymOp(i); // 1-based access + QuatD const qu = (quat * qi).getPositiveOrientation(); // test FZ, and, if inside, convert back if(m_LaueOps->IsInsideFZ(qu, m_LaueOps->getFZType(), m_LaueOps->getAxisOrderingType())) @@ -473,7 +479,7 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b } // Fallback (once stubs are real, we should have returned above) - muhat = Mu; + muhat = mu; muhat.positiveOrientation(); } @@ -704,6 +710,7 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int } y_scalar = nGamma / static_cast(N); + } else if(this->DStype == "WAT") { diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index 82f22b9..1fa586a 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -16,12 +16,11 @@ #include #include #include -#include using namespace ebsdlib; //clang-format off -namespace Detail +namespace detail { std::vector k_TestQuats = { {0.6719963424253053, 0.6129423860730265, 0.1364166710960659, 0.3925723359703083}, {0.295631110116223, 0.8806176765212745, -0.1670640703896814, 0.330460816004792}, @@ -39,16 +38,6 @@ std::vector k_TestQuats = { } //clang-format on -TEST_CASE("DirectionalStatsTest:Test Print", "[DirectionalStatsTest]") -{ - for(const auto& quat : Detail::k_TestQuats) - { - std::cout << quat.w() << " " << quat.x()<< " " << quat.y()<< " " << quat.z() << std::endl; - } -} - - - // Port of the Fortran orav_ subroutine from mod_orav.f90 // Tests VMF and Watson directional statistics averaging TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") @@ -56,11 +45,22 @@ TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") std::vector ops = LaueOps::GetAllOrientationOps(); LaueOps::Pointer cubicOps = ops[1]; // Cubic High + // Reduce input quaternions to the Rodrigues Fundamental Zone + // (mirrors Fortran: call SO%ReducelisttoRFZ(qsym) in mod_orav.f90 line 315) + std::vector fzQuats; + fzQuats.reserve(detail::k_TestQuats.size()); + for(const auto& q : detail::k_TestQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + // VMF averaging (mirrors Fortran: dictVMF = DirStat_T(DStype='VMF', pgnum=pgnum)) DirectionalStats dictVMF("VMF", cubicOps); - dictVMF.setNumEM(25); - dictVMF.setNumIter(30); - dictVMF.setQuatArray(Detail::k_TestQuats); + int numEmIterations = 5; + int numIterations = 10; + dictVMF.setNumEM(numEmIterations); + dictVMF.setNumIter(numIterations); + dictVMF.setQuatArray(fzQuats); uint32_t seed = 43514; QuatD muhat = QuatD::identity(); @@ -72,18 +72,18 @@ TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; std::printf(" Quaternion von Mises-Fisher average\n"); - std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); - std::printf(" kappa : %16.12f\n", kappahat); - std::printf(" eq. deg. : %16.12f\n", eqDeg); - - - REQUIRE (muhat.w() == Approx(0.84950496579883705 )); - REQUIRE (muhat.x() == Approx(-0.11703380290527357)); - REQUIRE (muhat.y() == Approx(-0.41859550518870220)); - REQUIRE (muhat.z() == Approx(0.29903545792507868)); - REQUIRE (kappahat == 31.041324777872255); - REQUIRE (eqDeg == 14.582781149219644); - + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); + + REQUIRE(muhat.w() == Approx(0.8893749825279105)); + REQUIRE(muhat.x() == Approx(0.3322000547718371)); + REQUIRE(muhat.y() == Approx(-0.1964639452260062)); + REQUIRE(muhat.z() == Approx(0.2450656693404858)); + REQUIRE(kappahat == Approx(88.9943042750539774)); + REQUIRE(eqDeg == Approx(8.5973386361977155)); } TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") @@ -91,11 +91,22 @@ TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") std::vector ops = LaueOps::GetAllOrientationOps(); LaueOps::Pointer cubicOps = ops[1]; // Cubic High + // Reduce input quaternions to the Rodrigues Fundamental Zone + std::vector fzQuats; + fzQuats.reserve(detail::k_TestQuats.size()); + for(const auto& q : detail::k_TestQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + // Watson averaging (mirrors Fortran: dictWAT = DirStat_T(DStype='WAT', pgnum=pgnum)) DirectionalStats dictWAT("WAT", cubicOps); - dictWAT.setNumEM(25); - dictWAT.setNumIter(30); - dictWAT.setQuatArray(Detail::k_TestQuats); + int numEmIterations = 5; + int numIterations = 10; + + dictWAT.setNumEM(numEmIterations); + dictWAT.setNumIter(numIterations); + dictWAT.setQuatArray(fzQuats); uint32_t seed = 43514; QuatD muhat = QuatD::identity(); @@ -107,17 +118,19 @@ TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; std::printf(" Quaternion Watson average\n"); - std::printf(" wxyz : %16.12f %16.12f %16.12f %16.12f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); - std::printf(" kappa : %16.12f\n", kappahat); - std::printf(" eq. deg. : %16.12f\n", eqDeg); - - REQUIRE (muhat.w() == Approx(0.89092674559930174)); - REQUIRE (muhat.x() == Approx(-3.6428986725595566E-002)); - REQUIRE (muhat.y() == Approx(-0.34211765663628535)); - REQUIRE (muhat.z() == Approx(0.29644218984429377)); - REQUIRE (kappahat == 14.547000000000001); - REQUIRE (eqDeg == 21.368338461543093); + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); + + REQUIRE(muhat.w() == Approx(0.9011878668560466)); + REQUIRE(muhat.x() == Approx(0.2948298270586034)); + REQUIRE(muhat.y() == Approx(-0.2106011604618418)); + REQUIRE(muhat.z() == Approx(0.2378717152588106)); + REQUIRE(kappahat == Approx(30.5730272919979669)); + REQUIRE(eqDeg == Approx(14.6946529653613620)); } // TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") @@ -127,4 +140,3 @@ TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") // auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); // } // } - From 3a8dae78ab37a124cb5f77c7223d7e86fdd958ca Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Wed, 11 Mar 2026 16:17:42 -0400 Subject: [PATCH 5/8] Directional Stats Unit tests now passing --- Data/EbsdTestFiles/quats_wxyz_10.csv | 12 + Data/EbsdTestFiles/quats_wxyz_29791.csv | 29793 +++++++++++++++++++++ Data/EbsdTestFiles/quats_wxyz_9260.csv | 9263 +++++++ Source/EbsdLib/Core/DirectionalStats.cpp | 121 +- Source/EbsdLib/Core/DirectionalStats.hpp | 6 +- Source/EbsdLib/Core/EbsdLibConstants.h | 4 +- Source/EbsdLib/LaueOps/CubicOps.cpp | 111 +- Source/EbsdLib/LaueOps/HexagonalOps.cpp | 13 +- Source/EbsdLib/LaueOps/LaueOps.cpp | 16 +- Source/Test/DirectionalStatsTest.cpp | 234 +- Source/Test/LaueOpsTest.cpp | 199 + Source/Test/TestFileLocations.h.in | 7 + 12 files changed, 39671 insertions(+), 108 deletions(-) create mode 100644 Data/EbsdTestFiles/quats_wxyz_10.csv create mode 100644 Data/EbsdTestFiles/quats_wxyz_29791.csv create mode 100644 Data/EbsdTestFiles/quats_wxyz_9260.csv diff --git a/Data/EbsdTestFiles/quats_wxyz_10.csv b/Data/EbsdTestFiles/quats_wxyz_10.csv new file mode 100644 index 0000000..d1459d4 --- /dev/null +++ b/Data/EbsdTestFiles/quats_wxyz_10.csv @@ -0,0 +1,12 @@ +qu +10 +0.92934656 -0.36858946 0.0081792902 0.019746415 +0.93205625 -0.3620477 0.012823511 -0.0053116297 +0.92983103 -0.36758989 0.016257482 -0.0052523925 +0.93061996 -0.36583757 0.010389386 -0.0012097559 +0.92853022 -0.37113327 -0.0051697767 0.0080596395 +0.92621905 -0.37646216 -0.0033933693 -0.019568495 +0.92438912 -0.38072789 0.02168753 0.0089833615 +0.92300296 -0.38422647 -0.002270041 0.020744085 +0.92018086 -0.39103976 -0.018711079 -0.0022371865 +0.91371483 -0.40632781 0.0044282493 -0.0018341328 diff --git a/Data/EbsdTestFiles/quats_wxyz_29791.csv b/Data/EbsdTestFiles/quats_wxyz_29791.csv new file mode 100644 index 0000000..50e8a1f --- /dev/null +++ b/Data/EbsdTestFiles/quats_wxyz_29791.csv @@ -0,0 +1,29793 @@ +qu + 29791 + 0.913362833 0.405585875 0.032904044 0.013629301 + 0.913103644 0.406211612 0.032989276 0.012065217 + 0.912857346 0.406806228 0.033024100 0.010467463 + 0.912624878 0.407367454 0.033007022 0.008838844 + 0.912407154 0.407893087 0.032936722 0.007182413 + 0.912205053 0.408381002 0.032812075 0.005501457 + 0.912019413 0.408829177 0.032632167 0.003799488 + 0.911851020 0.409235713 0.032396308 0.002080217 + 0.911700604 0.409598849 0.032104051 0.000347541 + 0.911568829 0.409916984 0.031755197 -0.001394486 + 0.911456285 0.410188689 0.031349808 -0.003141680 + 0.911363484 0.410412730 0.030888213 -0.004889754 + 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b/Source/EbsdLib/Core/DirectionalStats.cpp index fb3f34b..3fecbee 100644 --- a/Source/EbsdLib/Core/DirectionalStats.cpp +++ b/Source/EbsdLib/Core/DirectionalStats.cpp @@ -79,9 +79,8 @@ T BesselI0(T x) noexcept const T y = T(3.75) / ax; const T bx = std::exp(ax) / std::sqrt(ax); - const T a = q1 + y * (q2 + y * (q3 + y * (q4 + y * (q5 + y * (q6 + y * (q7 + y * (q8 + y * 19))))))); + const T a = q1 + y * (q2 + y * (q3 + y * (q4 + y * (q5 + y * (q6 + y * (q7 + y * (q8 + y * q9))))))); return a * bx; - } template >> @@ -114,12 +113,11 @@ T BesselI1(T x) noexcept return x * (P1 + y * (P2 + y * (P3 + y * (P4 + y * (P5 + y * (P6 + y * P7)))))); } - const T y = T(3.75) / ax; - const T bx = std::exp(ax) / std::sqrt(ax); - const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); - // As in the provided Fortran, this branch does not apply sign(x). - return a * bx; - + const T y = T(3.75) / ax; + const T bx = std::exp(ax) / std::sqrt(ax); + const T a = Q1 + y * (Q2 + y * (Q3 + y * (Q4 + y * (Q5 + y * (Q6 + y * (Q7 + y * (Q8 + y * Q9))))))); + // As in the provided Fortran, this branch does not apply sign(x). + return a * bx; } // Assumes templated BesselI0 and BesselI1 are available. @@ -129,15 +127,18 @@ template >> T BesselIn(T x, int N) noexcept { // Special cases - if(N == 0) { + if(N == 0) + { return BesselI0(x); -} - if(N == 1) { + } + if(N == 1) + { return BesselI1(x); -} - if(x == T(0)) { + } + if(x == T(0)) + { return T(0); -} + } // Constants (mirroring Fortran) constexpr int iacc = 40; @@ -165,9 +166,10 @@ T BesselIn(T x, int N) noexcept bip *= bigni; bessi *= bigni; } - if(j == N) { + if(j == N) + { bessi = bip; -} + } } // Normalize using I0(x) @@ -200,9 +202,10 @@ double r8_uniform_01(uint32_t& seed) int32_t s = static_cast(seed); const int32_t k = s / 127773; s = (16807 * (s - k * 127773)) - (k * 2836); - if(s < 0) { + if(s < 0) + { s += 2147483647; -} + } seed = static_cast(s); return static_cast(s) * 4.656612875e-10; } @@ -210,9 +213,10 @@ double r8_uniform_01(uint32_t& seed) void r8vec_uniform_01(int m, uint32_t& seed, std::vector& r) { r.resize(m); - for(int i = 0; i < m; ++i) { + for(int i = 0; i < m; ++i) + { r[i] = r8_uniform_01(seed); -} + } } // Faithful port of the Fortran r8vec_normal_01 @@ -232,9 +236,10 @@ void r8vec_normal_01(int n, uint32_t& seed, double* x) if(x_hi_index - x_lo_index + 1 == 1) { double r1 = r8_uniform_01(seed); - if(r1 <= 0.0) { + if(r1 <= 0.0) + { r1 = std::numeric_limits::min(); -} + } double r2 = r8_uniform_01(seed); x[x_hi_index] = std::sqrt(-2.0 * std::log(r1)) * std::cos(2.0 * r8_pi * r2); return; @@ -387,6 +392,12 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b const int numEm = this->NumEM_; const int numIter = this->NumIter_; + if(verbose) + { + std::printf(" Starting EMforDS routine\n"); + std::printf(" N=%d, Pmdims=%d, NumEM=%d, NumIter=%d\n", N, pmdims, numEm, numIter); + } + // initialize some auxiliary arrays std::vector muAll(numEm); // std::vector kappaAll(numEm, 0.0); @@ -408,9 +419,42 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::vector q(numIter, 0.0); std::vector l(numIter, 0.0); + if(verbose) + { + std::printf("\n starting iteration %4d\n", init + 1); + std::printf(" Initial guess for Mu (wxyz): %12.8f %12.8f %12.8f %12.8f\n", mu.w(), mu.x(), mu.y(), mu.z()); + std::printf(" Initial guess for Kappa : %12.8f\n", kappa); + + if(init == 0) + { + // Print first 3 Xquats for diagnostic comparison + std::printf(" First 3 Xquats (wxyz):\n"); + for(int d = 0; d < 3 && d < N; ++d) + { + QuatD xq = m_XQuats[d]; + std::printf(" [%d] %20.16f %20.16f %20.16f %20.16f\n", d, xq.w(), xq.x(), xq.y(), xq.z()); + } + + // Print logCp(30) diagnostic + double testC = this->logCp_(30.0); + std::printf(" logCp(30) = %20.16f\n", testC); + + // Print first 3 density values for j=0 (identity symmetry op) + QuatD PmMu0 = mu * m_LaueOps->getQuatSymOp(0); + std::printf(" PmMu0 (wxyz): %20.16f %20.16f %20.16f %20.16f\n", PmMu0.w(), PmMu0.x(), PmMu0.y(), PmMu0.z()); + std::vector dens0 = this->Density_(PmMu0, kappa, testC); + for(int d = 0; d < 3 && d < N; ++d) + { + double dp = PmMu0.dotProduct(m_XQuats[d]); + std::printf(" density[%d] = %20.16e dot=%20.16f\n", d, dens0[d], dp); + } + } + } + // and here we go with the EM iteration... // we use quaternion multiplication throughout instead of the matrix version in the Matlab version // quaternion multiplication has been verified against the 4x4 matrix multiplication of the Matlab code on 01/02/15 + double Qi = 0.0, Li = 0.0; // persist across inner iterations (Fortran INOUT semantics) for(int i = 0; i < numIter; ++i) { // E-step @@ -420,11 +464,32 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::array muKa = this->Mstep_(r, N, pmdims); // Q and Likelihood - double Qi = 0.0, Li = 0.0; this->getQandL_(muKa, r, Qi, Li); q[i] = Qi; l[i] = Li; + if(verbose) + { + std::printf(" inner loop : %4d\n", i + 1); + std::printf(" Li : %16.8f\n", Li); + std::printf(" Qi : %16.8f\n", Qi); + std::printf(" Current guess for MuKa (wxyz,kappa): %12.8f %12.8f %12.8f %12.8f %12.8f\n", muKa[3], muKa[0], muKa[1], muKa[2], muKa[4]); + + if(init == 0 && i == 0) + { + // Print diagnostic R matrix stats + double rSum = 0.0; + for(size_t ri = 0; ri < r.size(); ++ri) + rSum += r[ri]; + std::printf(" R total sum: %20.16f (expected ~%d)\n", rSum, N); + // Print first 3 R values for j=0 + for(int d = 0; d < 3 && d < N; ++d) + { + std::printf(" R[%d,0] = %20.16e\n", d, r[d]); + } + } + } + // Persist latest params for this init // MuKa is [x,y,z,w,kappa] matching QuatD(x,y,z,w) constructor muAll[init] = QuatD(muKa[0], muKa[1], muKa[2], muKa[3]); @@ -438,6 +503,10 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b // Convergence: |Q(i) - Q(i-1)| < 0.01 if(i >= 1 && std::fabs(q[i] - q[i - 1]) < 0.01) { + if(verbose) + { + std::printf(" Exiting inner loop : %4d\n", i + 1); + } break; } } @@ -457,6 +526,11 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b } } + if(verbose) + { + std::printf(" best fit init: %d\n", dd + 1); + } + // Recover Mu for best init QuatD mu = muAll[dd]; mu.positiveOrientation(); @@ -710,7 +784,6 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int } y_scalar = nGamma / static_cast(N); - } else if(this->DStype == "WAT") { diff --git a/Source/EbsdLib/Core/DirectionalStats.hpp b/Source/EbsdLib/Core/DirectionalStats.hpp index 3316859..c2b58e2 100644 --- a/Source/EbsdLib/Core/DirectionalStats.hpp +++ b/Source/EbsdLib/Core/DirectionalStats.hpp @@ -13,7 +13,7 @@ namespace ebsdlib { class EbsdLib_EXPORT DirectionalStats { - public: +public: DirectionalStats(const std::string& DSType, LaueOps::Pointer laueOps); virtual ~DirectionalStats(); @@ -80,7 +80,7 @@ class EbsdLib_EXPORT DirectionalStats return m_XQuats.size(); } - private: +private: int NumEM_ = 0; int NumIter_ = 0; std::string DStype = ""; @@ -94,4 +94,4 @@ class EbsdLib_EXPORT DirectionalStats LaueOps::Pointer m_LaueOps; }; -} +} // namespace ebsdlib diff --git a/Source/EbsdLib/Core/EbsdLibConstants.h b/Source/EbsdLib/Core/EbsdLibConstants.h index 76ee7ba..619f19f 100644 --- a/Source/EbsdLib/Core/EbsdLibConstants.h +++ b/Source/EbsdLib/Core/EbsdLibConstants.h @@ -289,8 +289,8 @@ inline constexpr double BP[12] = { } // namespace LambertParametersType -// Add some shortened namespace alias -// Condense some of the namespaces to same some typing later on. +// Add shortened namespace alias +// Condense namespaces to save some typing later on. namespace LPs = LambertParametersType; } // namespace ebsdlib diff --git a/Source/EbsdLib/LaueOps/CubicOps.cpp b/Source/EbsdLib/LaueOps/CubicOps.cpp index aeee673..ad6bff1 100644 --- a/Source/EbsdLib/LaueOps/CubicOps.cpp +++ b/Source/EbsdLib/LaueOps/CubicOps.cpp @@ -88,24 +88,16 @@ static const double sqrtOneThird = std::sqrt(0.3333333333333333333); static const double sqrtThree = std::sqrt(3.0); // Rotation Point Group: 432 +// Operator ordering matches EMsoftOO: identity, 90deg, 270deg, 120deg, 180deg-axis, 180deg-diagonal /* clang-format off */ static const std::vector k_QuatSym ={ QuatD(0.0, 0.0, 0.0, 1.0), - QuatD(1.0, 0.0, 0.0, 0.0), - QuatD(0.0, 1.0, 0.0, 0.0), - QuatD(0.0, 0.0, 1.0, 0.0), QuatD(sqrtHalf, 0.0, 0.0, sqrtHalf), QuatD(0.0, sqrtHalf, 0.0, sqrtHalf), QuatD(0.0, 0.0, sqrtHalf, sqrtHalf), QuatD(-sqrtHalf, 0.0, 0.0, sqrtHalf), QuatD(0.0, -sqrtHalf, 0.0, sqrtHalf), QuatD(0.0, 0.0, -sqrtHalf, sqrtHalf), - QuatD(sqrtHalf, sqrtHalf, 0.0, 0.0), - QuatD(-sqrtHalf, sqrtHalf, 0.0, 0.0), - QuatD(0.0, sqrtHalf, sqrtHalf, 0.0), - QuatD(0.0, -sqrtHalf, sqrtHalf, 0.0), - QuatD(sqrtHalf, 0.0, sqrtHalf, 0.0), - QuatD(-sqrtHalf, 0.0, sqrtHalf, 0.0), QuatD(0.5, 0.5, 0.5, 0.5), QuatD(-0.5, -0.5, -0.5, 0.5), QuatD(0.5, -0.5, 0.5, 0.5), @@ -114,25 +106,25 @@ static const std::vector k_QuatSym ={ QuatD(0.5, -0.5, -0.5, 0.5), QuatD(-0.5, -0.5, 0.5, 0.5), QuatD(0.5, 0.5, -0.5, 0.5), + QuatD(1.0, 0.0, 0.0, 0.0), + QuatD(0.0, 1.0, 0.0, 0.0), + QuatD(0.0, 0.0, 1.0, 0.0), + QuatD(sqrtHalf, sqrtHalf, 0.0, 0.0), + QuatD(-sqrtHalf, sqrtHalf, 0.0, 0.0), + QuatD(0.0, sqrtHalf, sqrtHalf, 0.0), + QuatD(0.0, -sqrtHalf, sqrtHalf, 0.0), + QuatD(sqrtHalf, 0.0, sqrtHalf, 0.0), + QuatD(-sqrtHalf, 0.0, sqrtHalf, 0.0), }; static const std::vector k_RodSym = { {0.0, 0.0, 1.0, 0.0}, - {1.0, 0.0, 0.0, 10000000000000.0}, - {0.0, 1.0, 0.0, 10000000000000.0}, - {0.0, 0.0, 1.0, 10000000000000.0}, {1.0, 0.0, 0.0, 1.0}, {0.0, 1.0, 0.0, 1.0}, {0.0, 0.0, 1.0, 1.0}, {-1.0, 0.0, 0.0, 1.0}, {0.0, -1.0, 0.0, 1.0}, {0.0, 0.0, -1.0, 1.0}, - {sqrtHalf, sqrtHalf, 0.0, 10000000000000.0}, - {-sqrtHalf, sqrtHalf, 0.0, 10000000000000.0}, - {0.0, sqrtHalf, sqrtHalf, 10000000000000.0}, - {0.0, -sqrtHalf, sqrtHalf, 10000000000000.0}, - {sqrtHalf, 0.0, sqrtHalf, 10000000000000.0}, - {-sqrtHalf, 0.0, sqrtHalf, 10000000000000.0}, {sqrtOneThird, sqrtOneThird, sqrtOneThird, sqrtThree}, {-sqrtOneThird, -sqrtOneThird, -sqrtOneThird, sqrtThree}, {sqrtOneThird, -sqrtOneThird, sqrtOneThird, sqrtThree}, @@ -141,6 +133,15 @@ static const std::vector k_RodSym = { {sqrtOneThird, -sqrtOneThird, -sqrtOneThird, sqrtThree}, {-sqrtOneThird, -sqrtOneThird, sqrtOneThird, sqrtThree}, {sqrtOneThird, sqrtOneThird, -sqrtOneThird, sqrtThree}, + {1.0, 0.0, 0.0, 10000000000000.0}, + {0.0, 1.0, 0.0, 10000000000000.0}, + {0.0, 0.0, 1.0, 10000000000000.0}, + {sqrtHalf, sqrtHalf, 0.0, 10000000000000.0}, + {-sqrtHalf, sqrtHalf, 0.0, 10000000000000.0}, + {0.0, sqrtHalf, sqrtHalf, 10000000000000.0}, + {0.0, -sqrtHalf, sqrtHalf, 10000000000000.0}, + {sqrtHalf, 0.0, sqrtHalf, 10000000000000.0}, + {-sqrtHalf, 0.0, sqrtHalf, 10000000000000.0}, }; static const std::vector k_MatSym = { @@ -148,18 +149,6 @@ static const std::vector k_MatSym = { 0.0, 1.0, 0.0, 0.0, 0.0, 1.0}, - {1.0, 0.0, 0.0, - 0.0, -1.0, 0.0, - 0.0, 0.0, -1.0}, - - {-1.0, 0.0, 0.0, - 0.0, 1.0, 0.0, - 0.0, 0.0, -1.0}, - - {-1.0, 0.0, 0.0, - 0.0, -1.0, 0.0, - 0.0, 0.0, 1.0}, - {1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 1.0, 0.0}, @@ -184,30 +173,6 @@ static const std::vector k_MatSym = { -1.0, 0.0, -0.0, -0.0, 0.0, 1.0}, - {0.0, 1.0, 0.0, - 1.0, 0.0, 0.0, - 0.0, 0.0, -1.0}, - - {0.0, -1.0, 0.0, - -1.0, 0.0, 0.0, - -0.0, 0.0, -1.0}, - - {-1.0, 0.0, 0.0, - 0.0, 0.0, 1.0, - 0.0, 1.0, 0.0}, - - {-1.0, -0.0, 0.0, - 0.0, 0.0, -1.0, - 0.0, -1.0, 0.0}, - - {0.0, 0.0, 1.0, - 0.0, -1.0, 0.0, - 1.0, 0.0, 0.0}, - - {0.0, -0.0, -1.0, - 0.0, -1.0, 0.0, - -1.0, 0.0, 0.0}, - {0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0}, @@ -239,7 +204,43 @@ static const std::vector k_MatSym = { {0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0}, - + + {1.0, 0.0, 0.0, + 0.0, -1.0, 0.0, + 0.0, 0.0, -1.0}, + + {-1.0, 0.0, 0.0, + 0.0, 1.0, 0.0, + 0.0, 0.0, -1.0}, + + {-1.0, 0.0, 0.0, + 0.0, -1.0, 0.0, + 0.0, 0.0, 1.0}, + + {0.0, 1.0, 0.0, + 1.0, 0.0, 0.0, + 0.0, 0.0, -1.0}, + + {0.0, -1.0, 0.0, + -1.0, 0.0, 0.0, + -0.0, 0.0, -1.0}, + + {-1.0, 0.0, 0.0, + 0.0, 0.0, 1.0, + 0.0, 1.0, 0.0}, + + {-1.0, -0.0, 0.0, + 0.0, 0.0, -1.0, + 0.0, -1.0, 0.0}, + + {0.0, 0.0, 1.0, + 0.0, -1.0, 0.0, + 1.0, 0.0, 0.0}, + + {0.0, -0.0, -1.0, + 0.0, -1.0, 0.0, + -1.0, 0.0, 0.0}, + }; /* clang-format on */ diff --git a/Source/EbsdLib/LaueOps/HexagonalOps.cpp b/Source/EbsdLib/LaueOps/HexagonalOps.cpp index 86b8f7e..31095e4 100644 --- a/Source/EbsdLib/LaueOps/HexagonalOps.cpp +++ b/Source/EbsdLib/LaueOps/HexagonalOps.cpp @@ -81,12 +81,12 @@ static const double sqrtOneThird = std::sqrt(0.3333333333333333333); static const double sqrtThree = std::sqrt(3.0); // Rotation Point Group: 622 +// Operator ordering matches EMsoftOO: identity, 60deg, 120deg, 240deg, 300deg, 180deg-equatorial, 180deg-axis /* clang-format off */ static const std::vector k_QuatSym ={ QuatD(0.0, 0.0, 0.0, 1.0), QuatD(0.0, 0.0, 0.5, sq32), QuatD(0.0, 0.0, sq32, 0.5), - QuatD(0.0, 0.0, 1.0, 0.0), QuatD(0.0, 0.0, sq32, -0.5), QuatD(0.0, 0.0, 0.5, -sq32), QuatD(1.0, 0.0, 0.0, 0.0), @@ -95,13 +95,13 @@ static const std::vector k_QuatSym ={ QuatD(0.0, 1.0, 0.0, 0.0), QuatD(-0.5, sq32, 0.0, 0.0), QuatD(-sq32, 0.5, 0.0, 0.0), + QuatD(0.0, 0.0, 1.0, 0.0), }; static const std::vector k_RodSym = { {0.0, 0.0, 1.0, 0.0}, {0.0, 0.0, 1.0, sqrtOneThird}, {0.0, 0.0, 1.0, sqrtThree}, - {0.0, 0.0, 1.0, 10000000000000.0}, {0.0, 0.0, sq32, 10000000000000.0}, {0.0, 0.0, 0.5, 10000000000000.0}, {1.0, 0.0, 0.0, 10000000000000.0}, @@ -110,6 +110,7 @@ static const std::vector k_RodSym = { {0.0, 1.0, 0.0, 10000000000000.0}, {-0.5, sq32, 0.0, 10000000000000.0}, {-sq32, 0.5, 0.0, 10000000000000.0}, + {0.0, 0.0, 1.0, 10000000000000.0}, }; static const std::vector k_MatSym = { @@ -125,10 +126,6 @@ static const std::vector k_MatSym = { sq32, -0.5, 0.0, 0.0, 0.0, 1.0}, - {-1.0, 0.0, 0.0, - 0.0, -1.0, 0.0, - 0.0, 0.0, 1.0}, - {-0.5, sq32, 0.0, -sq32, -0.5, 0.0, 0.0, 0.0, 1.0}, @@ -161,6 +158,10 @@ static const std::vector k_MatSym = { -sq32, -0.5, 0.0, -0.0, 0.0, -1.0}, + {-1.0, 0.0, 0.0, + 0.0, -1.0, 0.0, + 0.0, 0.0, 1.0}, + }; /* clang-format on */ diff --git a/Source/EbsdLib/LaueOps/LaueOps.cpp b/Source/EbsdLib/LaueOps/LaueOps.cpp index 9df533d..5909bfc 100644 --- a/Source/EbsdLib/LaueOps/LaueOps.cpp +++ b/Source/EbsdLib/LaueOps/LaueOps.cpp @@ -417,16 +417,16 @@ bool LaueOps::InsideCubicFZ(const RodriguesDType& rod, const FZType fzType) bool c2 = false; constexpr double r1 = 1.0; - constexpr double eps = 1.0e-10; + constexpr double eps = 1.0e-8; // Match EMsoftOO tolerance for FZ boundary const std::array x = {rod[0], rod[1], rod[2], rod[3]}; // Make a copy of rod const std::array r = {x[0] * x[3], x[1] * x[3], x[2] * x[3]}; - // primary cube planes (only needed for octahedral case) if(fzType == FZType::Octahedral) { double max = std::max({std::fabs(r[0]), std::fabs(r[1]), std::fabs(r[2])}); - c1 = (max - LPs::BP[4 - 1]) <= eps; + double diff = max - LPs::BP[4 - 1]; + c1 = (diff <= eps); } else { @@ -618,8 +618,8 @@ QuatD LaueOps::_calcNearestQuat(const std::vector& quatsym, const QuatD& QuatD LaueOps::ConvertToFZ(const std::vector& quatsym, const QuatD& qr, FZType fzType, AxisOrderingType order) { // Ensure the Quaternion is Normalized and the Scalar Part is positive - QuatD normalizedQuat = qr.getPositiveOrientation(); - RodriguesDType rod = QuaternionDType(normalizedQuat).toRodrigues(); + QuatD normalizedQuat = qr.normalize().getPositiveOrientation(); + RodriguesDType rod = normalizedQuat.toRodrigues(); if(IsInsideFZ(rod, fzType, order)) { @@ -629,16 +629,16 @@ QuatD LaueOps::ConvertToFZ(const std::vector& quatsym, const QuatD& qr, F size_t numsym = quatsym.size(); for(size_t i = 0; i < numsym; i++) { - QuatD qc = quatsym[i] * qr; + QuatD qc = (quatsym[i] * qr).normalize(); normalizedQuat = qc.getPositiveOrientation(); - rod = QuaternionDType(normalizedQuat).toRodrigues(); + rod = normalizedQuat.toRodrigues(); if(normalizedQuat.w() < 1.0E5 && IsInsideFZ(rod, fzType, order)) { return normalizedQuat; } } - // This should never happen so I guess returning a Qauaternion with all Infinity values is _a_ way to do it? + // This should never happen, so I guess returning a Quaternion with all Infinity values is _a_ way to do it? // Maybe we should throw an exception instead? Or return a std::optional() if we were using C++17 return {std::numeric_limits::infinity(), std::numeric_limits::infinity(), std::numeric_limits::infinity(), std::numeric_limits::infinity()}; } diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index 1fa586a..d1ca44c 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -1,7 +1,5 @@ #include - - #include "EbsdLib/Core/DirectionalStats.hpp" #include "EbsdLib/EbsdLib.h" #include "EbsdLib/LaueOps/LaueOps.h" @@ -15,7 +13,10 @@ #include #include +#include #include +#include +#include using namespace ebsdlib; @@ -51,7 +52,7 @@ TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") fzQuats.reserve(detail::k_TestQuats.size()); for(const auto& q : detail::k_TestQuats) { - fzQuats.push_back(cubicOps->getFZQuat(q)); + fzQuats.push_back(cubicOps->getFZQuat(q)); } // VMF averaging (mirrors Fortran: dictVMF = DirStat_T(DStype='VMF', pgnum=pgnum)) @@ -133,10 +134,223 @@ TEST_CASE("DirectionalStatsTest:Watson", "[DirectionalStatsTest]") REQUIRE(eqDeg == Approx(14.6946529653613620)); } -// TEST_CASE("DirectionalStatsTest:SpaceGroupTest", "[DirectionalStatsTest]") -// { -// for(size_t sgNum = 1; sgNum <= 230; ++sgNum) -// { -// auto ops = LaueOps::GetOrientationOpsFromSpaceGroupNumber(sgNum); -// } -// } +namespace detail +{ +/** + * @brief Reads a text file of quaternions in WXYZ order (EMsoft format) and + * returns them as QuatD objects (XYZW order). + * + * Expected file format: + * qu (orientation type header) + * (integer count) + * w x y z (space-separated, one per line) + * ... + */ +std::vector readQuatsFromFile(const std::string& filePath) +{ + std::vector quats; + std::ifstream inFile(filePath); + REQUIRE(inFile.is_open()); + + // Read orientation type header (e.g., "qu") + std::string angleMode; + inFile >> angleMode; + REQUIRE(angleMode == "qu"); + + // Read number of orientations + int numOrientations = 0; + inFile >> numOrientations; + REQUIRE(numOrientations > 0); + + quats.reserve(numOrientations); + for(int i = 0; i < numOrientations; ++i) + { + double w = 0.0; + double x = 0.0; + double y = 0.0; + double z = 0.0; + inFile >> w >> x >> y >> z; + + // File is WXYZ, QuatD constructor is XYZW; normalize to ensure unit quaternion + quats.push_back(QuatD(x, y, z, w).normalize()); + } + + return quats; +} +} // namespace detail + +TEST_CASE("DirectionalStatsTest:VMF_FromCSV", "[DirectionalStatsTest]") +{ + std::string csvPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_9260_File; + std::vector inputQuats = detail::readQuatsFromFile(csvPath); + REQUIRE(inputQuats.size() == 9260); + + std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High + + // Reduce input quaternions to the Rodrigues Fundamental Zone + std::vector fzQuats; + fzQuats.reserve(inputQuats.size()); + for(const auto& q : inputQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + + // VMF averaging + DirectionalStats dictVMF("VMF", cubicOps); + int numEmIterations = 5; + int numIterations = 10; + dictVMF.setNumEM(numEmIterations); + dictVMF.setNumIter(numIterations); + dictVMF.setQuatArray(fzQuats); + + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictVMF.EMforDS(seed, muhat, kappahat, true); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion VMF average (CSV input, %zu quats)\n", inputQuats.size()); + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); + + // EMsoftOO reference values: + // best fit Mu (WXYZ, RFZ-reduced): 0.92397289 0.38244926 0.00091773 0.00241359 + // best fit kappa: 589.79047395 +} + +TEST_CASE("DirectionalStatsTest:Watson_FromCSV", "[DirectionalStatsTest]") +{ + std::string csvPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_9260_File; + std::vector inputQuats = detail::readQuatsFromFile(csvPath); + REQUIRE(inputQuats.size() == 9260); + + std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High + + // Reduce input quaternions to the Rodrigues Fundamental Zone + std::vector fzQuats; + fzQuats.reserve(inputQuats.size()); + for(const auto& q : inputQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + + // Watson averaging + DirectionalStats dictWAT("WAT", cubicOps); + int numEmIterations = 5; + int numIterations = 10; + dictWAT.setNumEM(numEmIterations); + dictWAT.setNumIter(numIterations); + dictWAT.setQuatArray(fzQuats); + + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictWAT.EMforDS(seed, muhat, kappahat, true); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion Watson average (CSV input, %zu quats)\n", inputQuats.size()); + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); + + // EMsoftOO reference values: + // best fit Mu (WXYZ, RFZ-reduced): 0.92395702 0.38249445 0.00041948 0.00111833 + // best fit kappa: 315.60762339 +} + +TEST_CASE("DirectionalStatsTest:VMF_FromTXT", "[DirectionalStatsTest]") +{ + std::string txtPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_29791_File; + std::vector inputQuats = detail::readQuatsFromFile(txtPath); + REQUIRE(inputQuats.size() == 29791); + + std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High + + // Reduce input quaternions to the Rodrigues Fundamental Zone + std::vector fzQuats; + fzQuats.reserve(inputQuats.size()); + for(const auto& q : inputQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + + // VMF averaging + DirectionalStats dictVMF("VMF", cubicOps); + int numEmIterations = 5; + int numIterations = 10; + dictVMF.setNumEM(numEmIterations); + dictVMF.setNumIter(numIterations); + dictVMF.setQuatArray(fzQuats); + + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictVMF.EMforDS(seed, muhat, kappahat, true); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion VMF average (TXT input, %zu quats)\n", inputQuats.size()); + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); +} + +TEST_CASE("DirectionalStatsTest:Watson_FromTXT", "[DirectionalStatsTest]") +{ + std::string txtPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_29791_File; + std::vector inputQuats = detail::readQuatsFromFile(txtPath); + REQUIRE(inputQuats.size() == 29791); + + std::vector ops = LaueOps::GetAllOrientationOps(); + LaueOps::Pointer cubicOps = ops[1]; // Cubic High + + // Reduce input quaternions to the Rodrigues Fundamental Zone + std::vector fzQuats; + fzQuats.reserve(inputQuats.size()); + for(const auto& q : inputQuats) + { + fzQuats.push_back(cubicOps->getFZQuat(q)); + } + + // Watson averaging + DirectionalStats dictWAT("WAT", cubicOps); + int numEmIterations = 5; + int numIterations = 10; + dictWAT.setNumEM(numEmIterations); + dictWAT.setNumIter(numIterations); + dictWAT.setQuatArray(fzQuats); + + uint32_t seed = 43514; + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dictWAT.EMforDS(seed, muhat, kappahat, true); + + constexpr double k_Pi = 3.141592653589793238462643383279502884; + double eqDeg = 180.0 * std::acos(1.0 - 1.0 / kappahat) / k_Pi; + + std::printf(" Quaternion Watson average (TXT input, %zu quats)\n", inputQuats.size()); + std::printf(" num EM Iterations: %d\n", numEmIterations); + std::printf(" num Iterations: %d\n", numIterations); + std::printf(" wxyz : %20.16f %20.16f %20.16f %20.16f\n", muhat.w(), muhat.x(), muhat.y(), muhat.z()); + std::printf(" kappa : %20.16f\n", kappahat); + std::printf(" eq. deg. : %20.16f\n", eqDeg); +} diff --git a/Source/Test/LaueOpsTest.cpp b/Source/Test/LaueOpsTest.cpp index bdbdd52..5cea926 100644 --- a/Source/Test/LaueOpsTest.cpp +++ b/Source/Test/LaueOpsTest.cpp @@ -12,9 +12,12 @@ #include "EbsdLib/LaueOps/TriclinicOps.h" #include "EbsdLib/LaueOps/TrigonalLowOps.h" #include "EbsdLib/LaueOps/TrigonalOps.h" +#include "EbsdLib/Orientation/OrientationMatrix.hpp" +#include "EbsdLib/Orientation/Rodrigues.hpp" #include "EbsdLib/Utilities/ColorTable.h" #include +#include #include #include @@ -172,3 +175,199 @@ TEST_CASE("ebsdlib::LaueOpsTest::GetOrientationOpsFromSpaceGroupNumber", "[EbsdL REQUIRE(hexHighOps != nullptr); CHECK(hexHighOps->getNumSymOps() == 12); } + +// ----------------------------------------------------------------------------- +// Helper: Convert a quaternion (XYZW) to a 3x3 rotation matrix directly, +// independent of the library's toOrientationMatrix() which may depend on +// epsijkd convention. This uses the standard formula for passive rotation. +// Returns a row-major 3x3 matrix as Matrix3X3D. +namespace +{ +Matrix3X3D quatToMatrix(const QuatD& q) +{ + double qw = q.w(), qx = q.x(), qy = q.y(), qz = q.z(); + double qq = qw * qw - (qx * qx + qy * qy + qz * qz); + return Matrix3X3D(qq + 2.0 * qx * qx, 2.0 * (qx * qy - qw * qz), 2.0 * (qx * qz + qw * qy), 2.0 * (qy * qx + qw * qz), qq + 2.0 * qy * qy, 2.0 * (qy * qz - qw * qx), 2.0 * (qz * qx - qw * qy), + 2.0 * (qz * qy + qw * qx), qq + 2.0 * qz * qz); +} + +// Helper: Convert a quaternion to Rodrigues vector {nx, ny, nz, tan(angle/2)} +// Matches the library convention: first ensure w >= 0 (negate if needed), +// then if w < 1e-8, tan is infinite (180-degree rotation). +RodriguesDType quatToRodrigues(const QuatD& qIn) +{ + // Ensure w >= 0 (q and -q represent the same rotation) + double qw = qIn.w(), qx = qIn.x(), qy = qIn.y(), qz = qIn.z(); + if(qw < 0.0) + { + qw = -qw; + qx = -qx; + qy = -qy; + qz = -qz; + } + constexpr double thr = 1.0e-8; + if(qw < thr) + { + // 180-degree rotation: axis = (x,y,z), tan(angle/2) = infinity + return RodriguesDType{qx, qy, qz, std::numeric_limits::infinity()}; + } + double s = std::sqrt(qx * qx + qy * qy + qz * qz); + if(s < thr) + { + // Identity: axis is arbitrary, angle = 0 + return RodriguesDType{0.0, 0.0, 1.0, 0.0}; + } + double t = s / qw; // tan(angle/2) + return RodriguesDType{qx / s, qy / s, qz / s, t}; +} + +// Helper: Compare two quaternions as rotations (q and -q are equivalent). +// Returns true if they represent the same rotation within tolerance. +bool quatsSameRotation(const QuatD& a, const QuatD& b, double tol) +{ + // Try both q and -q + double diff1 = std::abs(a.x() - b.x()) + std::abs(a.y() - b.y()) + std::abs(a.z() - b.z()) + std::abs(a.w() - b.w()); + double diff2 = std::abs(a.x() + b.x()) + std::abs(a.y() + b.y()) + std::abs(a.z() + b.z()) + std::abs(a.w() + b.w()); + return std::min(diff1, diff2) < tol; +} +} // namespace + +// ----------------------------------------------------------------------------- +// Validates that all three symmetry operator representations (quaternion, +// Rodrigues, rotation matrix) are mutually consistent at each index for +// every LaueOps subclass. This test will catch reordering mistakes where +// one array is shuffled but another is not. +TEST_CASE("ebsdlib::LaueOpsTest::SymOpRepresentationConsistency", "[EbsdLib][LaueOpsTest]") +{ + auto allOps = LaueOps::GetAllOrientationOps(); + constexpr double matTol = 1.0e-10; + constexpr double rodTol = 1.0e-6; + + for(size_t laueIdx = 0; laueIdx < allOps.size(); laueIdx++) + { + auto& ops = allOps[laueIdx]; + size_t numSym = ops->getNumSymOps(); + std::string className = ops->getNameOfClass(); + + SECTION(className) + { + for(size_t i = 0; i < numSym; i++) + { + QuatD quat = ops->getQuatSymOp(i); + Matrix3X3D storedMat = ops->getMatSymOpD(i); + RodriguesDType storedRod = ops->getRodSymOp(i); + + // --- Check 1: Quaternion is unit --- + double qNorm = std::sqrt(quat.x() * quat.x() + quat.y() * quat.y() + quat.z() * quat.z() + quat.w() * quat.w()); + INFO(className << " op[" << i << "] quaternion norm = " << qNorm); + CHECK(qNorm == Approx(1.0).margin(1.0e-14)); + + // --- Check 2: Rotation matrix is orthogonal (R * R^T = I) --- + Matrix3X3D rt = storedMat.transpose(); + Matrix3X3D rrt = storedMat * rt; + for(int r = 0; r < 3; r++) + { + for(int c = 0; c < 3; c++) + { + double expected = (r == c) ? 1.0 : 0.0; + INFO(className << " op[" << i << "] R*R^T(" << r << "," << c << ")"); + CHECK(rrt(r, c) == Approx(expected).margin(matTol)); + } + } + + // --- Check 3: Rotation matrix has det = +1 (proper rotation) --- + double det = storedMat.determinant(); + INFO(className << " op[" << i << "] det(R) = " << det); + CHECK(det == Approx(1.0).margin(1.0e-6)); + + // --- Check 4: Quaternion -> Matrix matches stored matrix --- + Matrix3X3D computedMat = quatToMatrix(quat); + for(int r = 0; r < 3; r++) + { + for(int c = 0; c < 3; c++) + { + INFO(className << " op[" << i << "] mat(" << r << "," << c << "): computed=" << computedMat(r, c) << " stored=" << storedMat(r, c)); + CHECK(computedMat(r, c) == Approx(storedMat(r, c)).margin(matTol)); + } + } + + // --- Check 5: Rodrigues -> Matrix matches stored matrix --- + // For finite Rodrigues, convert to quaternion and compare the resulting + // rotation matrix against the stored matrix. This catches reordering + // errors where k_RodSym[i] doesn't match k_QuatSym[i]. + // For infinite Rodrigues (stored as 1e13), the library's toRodrigues() + // convention treats any quaternion with w < 1e-8 (including negative w) + // as 180-degree, which is incorrect for rotations > 180°. We skip the + // rod-to-matrix check in that case since Check 4 already validates the + // quaternion-to-matrix consistency. + if(!std::isinf(storedRod[3]) && storedRod[3] < 1.0e10) + { + QuatD rodQuat = storedRod.toQuaternion(); + Matrix3X3D rodMat = quatToMatrix(rodQuat); + for(int r = 0; r < 3; r++) + { + for(int c = 0; c < 3; c++) + { + INFO(className << " op[" << i << "] rodMat(" << r << "," << c << "): rod=" << rodMat(r, c) << " stored=" << storedMat(r, c)); + CHECK(rodMat(r, c) == Approx(storedMat(r, c)).margin(matTol)); + } + } + } + else + { + // Infinite Rodrigues: just verify the axis direction is non-degenerate + double axisLen = std::sqrt(storedRod[0] * storedRod[0] + storedRod[1] * storedRod[1] + storedRod[2] * storedRod[2]); + INFO(className << " op[" << i << "] infinite rod axis length = " << axisLen); + CHECK(axisLen > 1.0e-10); + } + } + } + } +} + +// ----------------------------------------------------------------------------- +// Validates group closure: for each LaueOps class, the product of any two +// symmetry operators (as quaternions) must also be in the group. +TEST_CASE("ebsdlib::LaueOpsTest::SymOpGroupClosure", "[EbsdLib][LaueOpsTest]") +{ + auto allOps = LaueOps::GetAllOrientationOps(); + constexpr double tol = 1.0e-10; + + for(size_t laueIdx = 0; laueIdx < allOps.size(); laueIdx++) + { + auto& ops = allOps[laueIdx]; + size_t numSym = ops->getNumSymOps(); + std::string className = ops->getNameOfClass(); + + // Collect all quaternion operators + std::vector symOps(numSym); + for(size_t i = 0; i < numSym; i++) + { + symOps[i] = ops->getQuatSymOp(i); + } + + SECTION(className) + { + for(size_t i = 0; i < numSym; i++) + { + for(size_t j = 0; j < numSym; j++) + { + QuatD product = symOps[i] * symOps[j]; + + // Find a match in the group (q and -q represent the same rotation) + bool found = false; + for(size_t k = 0; k < numSym; k++) + { + if(quatsSameRotation(product, symOps[k], tol)) + { + found = true; + break; + } + } + INFO(className << " op[" << i << "] * op[" << j << "] not found in group"); + CHECK(found); + } + } + } + } +} diff --git a/Source/Test/TestFileLocations.h.in b/Source/Test/TestFileLocations.h.in index 2a3550f..6eafd76 100644 --- a/Source/Test/TestFileLocations.h.in +++ b/Source/Test/TestFileLocations.h.in @@ -101,6 +101,13 @@ const std::string InputFile("@EbsdLibProj_SOURCE_DIR@/Data/EbsdTestFiles/H5Espri const std::string OutputFile("@EbsdLibProj_BINARY_DIR@/Testing/Temporary/H5Esprit_Output_File.h5"); } // namespace H5EspritReaderTest +namespace DirectionalStatsTest +{ +const std::string QuatsWXYZ_9260_File ("@EbsdLibProj_SOURCE_DIR@/Data/EbsdTestFiles/quats_wxyz_9260.csv"); +const std::string QuatsWXYZ_29791_File("@EbsdLibProj_SOURCE_DIR@/Data/EbsdTestFiles/quats_wxyz_29791.csv"); +const std::string QuatsWXYZ_10_File ("@EbsdLibProj_SOURCE_DIR@/Data/EbsdTestFiles/quats_wxyz_10.csv"); +} // namespace DirectionalStatsTest + namespace IPFLegendTest { const std::string CubicLowFile("@EbsdLibProj_BINARY_DIR@/Testing/Temporary/Cubic_Low_m3(Tetrahedral).png"); From 01ff30129b5647b15cc52a78c42fd4c7a008bade Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Thu, 2 Apr 2026 14:48:16 -0400 Subject: [PATCH 6/8] Directional Stats Unit tests updates for Average Orientations --- .gitignore | 1 + CMakeLists.txt | 69 ++- CMakePresets.json | 8 + Source/Apps/generate_ipf_legends.cpp | 6 +- Source/EbsdLib/Core/DirectionalStats.cpp | 458 +++++------------- Source/EbsdLib/Core/DirectionalStats.hpp | 52 +- Source/Test/AngImportTest.cpp | 10 +- Source/Test/AngleFileLoaderTest.cpp | 16 +- Source/Test/CMakeLists.txt | 27 +- Source/Test/CtfReaderTest.cpp | 16 +- Source/Test/DirectionalStatsTest.cpp | 134 ++++- Source/Test/EdaxOIMReaderTest.cpp | 2 +- Source/Test/H5EspritReaderTest.cpp | 2 +- Source/Test/IPFLegendTest.cpp | 2 +- .../Not_Used/OrientationTransformsTest.cpp | 2 +- Source/Test/TestFileLocations.h.in | 8 +- Source/Test/TiffWriterTest.cpp | 6 +- Source/Test/UnitTestCommon.cpp | 266 ++++++++++ Source/Test/UnitTestCommon.hpp | 69 +++ cmake/FetchDataFile.cmake.in | 56 +++ cmake/Utility.cmake | 44 +- 21 files changed, 820 insertions(+), 434 deletions(-) create mode 100644 Source/Test/UnitTestCommon.cpp create mode 100644 Source/Test/UnitTestCommon.hpp create mode 100644 cmake/FetchDataFile.cmake.in diff --git a/.gitignore b/.gitignore index 62f5f95..1c29462 100644 --- a/.gitignore +++ b/.gitignore @@ -37,6 +37,7 @@ release debug Test/ProjectTest/Build CMakeUserPresets.json +.claude # Python build-related files pyebsd/build/ diff --git a/CMakeLists.txt b/CMakeLists.txt index ae6dc0a..a800552 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -41,7 +41,7 @@ project(EbsdLibProj VERSION 2.2.0) # Request C++17 standard, using new CMake variables. -set(CMAKE_CXX_STANDARD 17) +set(CMAKE_CXX_STANDARD 20) set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF) @@ -114,6 +114,13 @@ else() message(WARNING "The Eigen Library is required for some algorithms to execute. These algorithms will be disabled.") endif() + +# ----------------------------------------------------------------------- +# Find FMT library +# ----------------------------------------------------------------------- +find_package(fmt CONFIG REQUIRED) + + #------------------------------------------------------------------------------- # Determine if we need the ghcFilesystem library #------------------------------------------------------------------------------- @@ -160,6 +167,66 @@ endif() include(${EbsdLibProj_SOURCE_DIR}/Source/EbsdLib/SourceList.cmake) + + +# ------------------------------------------------------------------------------ +# Check if a different Data_Archive web site is being used. +# The alternate would be for the internal build bots that can download from a +# local webserver +# ------------------------------------------------------------------------------ +if("${DATA_ARCHIVE_WEB_SITE}" STREQUAL "") + set(DATA_ARCHIVE_WEB_SITE "https://github.com/bluequartzsoftware/ebsdlib/releases/download/Data_Archive/") +endif() + +file(TO_CMAKE_PATH "${EBSDLIB_DATA_DIR}" EBSDLIB_DATA_DIR_NORM) + + +# ----------------------------------------------------------------------- +# This section creates a global file that holds the commands to copy data +# files, test data files, pipelines into a single cmake file that gets +# generated. This reduces the many copy targets to a single target. +# ----------------------------------------------------------------------- +set_property(GLOBAL PROPERTY FETCH_FILE_INDEX 0) +set(FETCH_FILE_PATH "${EbsdLibProj_BINARY_DIR}/EbsdLibProj_fetch_remote_files.cmake") +set_property(GLOBAL PROPERTY FETCH_FILE_PATH "${FETCH_FILE_PATH}") +file(WRITE ${FETCH_FILE_PATH} "# ----------------------------------------------------------------------- +# This file is programmatically generated from the CMake file ${CMAKE_CURRENT_LIST_FILE} +# This file has the commands to download each of the test files. +# The WORKING_DIRECTORY is set to the following CMake code: +# ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/$<$:Debug>$<$:Release> +# -----------------------------------------------------------------------\n +cmake_policy(SET CMP0012 NEW) +cmake_policy(SET CMP0054 NEW) +# The ``FindPythonInterp`` and ``FindPythonLibs`` modules are removed. +# if(CMAKE_VERSION VERSION_GREATER \"3.27.0\") +# cmake_policy(SET CMP0148 NEW) +# endif() +# resolves symlinks before collapsing ../ components. +if(CMAKE_VERSION VERSION_GREATER \"3.28.0\") + cmake_policy(SET CMP0152 NEW) +endif() +set(CONFIG \${CMAKE_CONFIG}) +set(LOG_FILE \"${EbsdLibProj_BINARY_DIR}/EbsdLibProj_fetch_remote_files.log\")\n +FILE(WRITE \"\${LOG_FILE}\" \"Featch File Log Start\n\")\n +") + +message(STATUS "FETCH_FILE_PATH: ${FETCH_FILE_PATH}") + +set(TEST_WORKING_DIR "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}") +if(CMAKE_GENERATOR MATCHES "Visual Studio") + set(TEST_WORKING_DIR "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/$<$:Debug>$<$:Release>") +endif() + +if(EBSDLIB_DOWNLOAD_TEST_FILES) + add_custom_target(EbsdLib_Fetch_Remote_Data_Files ALL + COMMAND "${CMAKE_COMMAND}" -DCMAKE_CONFIG=$ -P "${FETCH_FILE_PATH}" + COMMENT "Downloading EbsdLib Test Data Files" + # WORKING_DIRECTORY "${TEST_WORKING_DIR}" + ) + set_target_properties(EbsdLib_Fetch_Remote_Data_Files PROPERTIES FOLDER ZZ_FETCH_TEST_FILES) +endif() + + # ------------------------------------------------------------------------------ # Build Unit Test # ------------------------------------------------------------------------------ diff --git a/CMakePresets.json b/CMakePresets.json index 9c0a6f7..8f4fd6b 100644 --- a/CMakePresets.json +++ b/CMakePresets.json @@ -61,6 +61,14 @@ "type": "BOOL", "value": "ON" }, + "EBSDLIB_DOWNLOAD_TEST_FILES": { + "type": "BOOL", + "value": "ON" + }, + "EBSDLIB_DATA_DIR": { + "type": "PATH", + "value": "${sourceDir}/../EbsdLib_Data" + }, "BUILDNAME": { "type": "STRING", "value": "$env{PRESET_NAME}-$env{BUILD_BUILDNUMBER}-PR$env{SYSTEM_PULLREQUEST_PULLREQUESTNUMBER}" diff --git a/Source/Apps/generate_ipf_legends.cpp b/Source/Apps/generate_ipf_legends.cpp index 938d752..bf1e872 100644 --- a/Source/Apps/generate_ipf_legends.cpp +++ b/Source/Apps/generate_ipf_legends.cpp @@ -33,8 +33,8 @@ using namespace ebsdlib; -// const std::string k_Output_Dir(UnitTest::DataDir + "/IPF_Legend/"); -const std::string k_Output_Dir(UnitTest::TestTempDir + "/IPF_Legend/"); +// const std::string k_Output_Dir(ebsdlib::unit_test::DataDir + "/IPF_Legend/"); +const std::string k_Output_Dir(ebsdlib::unit_test::TestTempDir + "/IPF_Legend/"); using EbsdDoubleArrayType = EbsdDataArray; using EbsdDoubleArrayPointerType = EbsdDoubleArrayType::Pointer; @@ -42,7 +42,7 @@ using OCType = OrientationConverter; std::map k_AlgorithmIndexMap = {{"eu", 0}, {"om", 1}, {"qu", 2}, {"aa", 3}, {"ro", 4}, {"ho", 5}, {"cu", 6}, {"st", 7}}; -const std::string k_QuatsFilePath(UnitTest::DataDir + "IPF_Legend/quats_000_1_deg.txt"); +const std::string k_QuatsFilePath(ebsdlib::unit_test::DataDir + "IPF_Legend/quats_000_1_deg.txt"); // ----------------------------------------------------------------------------- template diff --git a/Source/EbsdLib/Core/DirectionalStats.cpp b/Source/EbsdLib/Core/DirectionalStats.cpp index 3fecbee..ff6167e 100644 --- a/Source/EbsdLib/Core/DirectionalStats.cpp +++ b/Source/EbsdLib/Core/DirectionalStats.cpp @@ -2,38 +2,6 @@ #include "EbsdLib/Orientation/Quaternion.hpp" -// ======================= DirectionStats::EMforDS_ (QuatD + OrientationD) ================= -// -// Assumptions (adjust names if they differ in your codebase): -// using QuatD = Quaternion; // your alias -// class Quaternion { -// Quaternion(T x, T y, T z, T w); // (x,y,z,w) -// void normalize(); -// void makePositive(); // canonicalize sign like Fortran's quat_pos() -// Quaternion operator*(const Quaternion&) const; -// }; -// -// class OrientationD { // Rodrigues-like; ctor: (x, y, z, l) -// OrientationD(double x, double y, double z, double l); -// }; -// -// class Symmetry { -// int getQnumber() const; -// QuatD getQuatfromArray(int one_based_index) const; // Fortran-style indexing -// }; -// -// class DirectionStats { -// int getN() const; -// int NumEM, NumIter, pgnum; -// Symmetry qsym; -// std::vector Estep_(const QuatD& Mu, double Kappa) const; // size N*Pmdims -// // Returns [w,x,y,z,kappa] in Fortran order: -// std::array Mstep_(const std::vector& R, int N, int Pmdims) const; -// void getQandL_(const std::array& MuKa, -// const std::vector& R, -// double& Qout, double& Lout) const; -// }; - #include #include #include @@ -300,97 +268,69 @@ void r8vec_normal_01(int n, uint32_t& seed, double* x) } // anonymous namespace DirectionalStats::DirectionalStats(const std::string& DSType, LaueOps::Pointer laueOps) -: DStype(DSType) +: m_DSType(DSType) +, m_LaueOps(laueOps) { - m_LaueOps = laueOps; - - // von Mises-Fisher mode: (DStype='VMF') - // the next part of the initial Matlab code computes a lookup table for the parameter Ap(u) (Appendix in paper) - // this lookup table is only used when the ratio of the BesselI functions is between 0 and 0.95; for the - // region between 0.95 and 1, we use an analytical approximation (see VMF_Mstep routine). - // - // Watson mode: (DStype='WAT') - // we've used a similar approach to create a lookup table for values of kappa that are smaller than 35, in - // which case we use the standard ratio of Kummer functions: Kummer[3/2,3,k]/Kummer[1/2,2,k]/k. For - // larger kappa values, we have an expansion using the large argument behavior of the modified Bessel functions. - // - - // ----- Optional DStype setup and lookup table generation ----- - if(!DSType.empty()) - { - // this->DStype = DStype; - - // Allocate/size parameter arrays - this->Apnum = 35000; - this->xAp.resize(this->Apnum); - this->yAp.resize(this->Apnum); - - // Define xAp(i) = 0.001 + (i-1)*0.001, i=1..Apnum (Fortran 1-based) - // In 0-based C++: xAp[k] = 0.001 + k*0.001 - for(int k = 0; k < this->Apnum; ++k) - { - this->xAp[k] = 0.001 + static_cast(k) * 0.001; - } + if(m_DSType.empty()) + { + return; + } + + // Build a lookup table for the Ap(u) parameter used in the M-step. + // For VMF: ratio I2/I1 is tabulated for kappa in [0.001, 35]. + // For Watson: ratio involving I0,I1 at half-kappa is tabulated for kappa in [0.001, 35]. + // Above these ranges an analytical approximation is used instead. + m_ApNum = 35000; + m_XAp.resize(m_ApNum); + m_YAp.resize(m_ApNum); + + for(int k = 0; k < m_ApNum; ++k) + { + m_XAp[k] = 0.001 + static_cast(k) * 0.001; + } - if(this->DStype == "VMF") + if(m_DSType == "VMF") + { + for(int k = 0; k < m_ApNum; ++k) { - // yAp(i) = I2(x) / I1(x) - for(int k = 0; k < this->Apnum; ++k) - { - const double x = this->xAp[k]; - const double denom = static_cast(BesselI1(x)); - const double numer = static_cast(BesselI2(x)); - // Guard against zero denom (very small x) - const double safeDen = (std::abs(denom) > 1e-300) ? denom : std::numeric_limits::min(); - this->yAp[k] = numer / safeDen; - } + const double x = m_XAp[k]; + const double denom = static_cast(BesselI1(x)); + const double numer = static_cast(BesselI2(x)); + const double safeDen = (std::abs(denom) > 1e-300) ? denom : std::numeric_limits::min(); + m_YAp[k] = numer / safeDen; } - else if(this->DStype == "WAT") + } + else if(m_DSType == "WAT") + { + for(int k = 0; k < m_ApNum; ++k) { - // yAp(i) = I1(x/2) / ((I0(x/2) - I1(x/2)) * x) - for(int k = 0; k < this->Apnum; ++k) + const double x = m_XAp[k]; + const double xh = 0.5 * x; + const double I1h = static_cast(BesselI1(xh)); + const double I0h = static_cast(BesselI0(xh)); + double denom = (I0h - I1h) * x; + if(!(std::abs(denom) > 0.0)) { - const double x = this->xAp[k]; - const double xh = 0.5 * x; - const double I1h = static_cast(BesselI1(xh)); - const double I0h = static_cast(BesselI0(xh)); - double denom = (I0h - I1h) * x; - if(!(std::abs(denom) > 0.0)) - denom = std::numeric_limits::min(); // guard - this->yAp[k] = I1h / denom; + denom = std::numeric_limits::min(); } + m_YAp[k] = I1h / denom; } } - - // ----- Optional symmetry initialization ----- - // if (PGnumOpt >= 0) - // { - // this->pgnum = PGnumOpt; - // this->qsym.QSym_Init(this->pgnum); - // this->Pmdims_ = m_LaueOps->getNumSymOps(); - // } } DirectionalStats::~DirectionalStats() = default; -// author: MDG, based on 2015 Chen's Matlab code, with simplifications -// version: 1.0 -// date: 01/23/20 -// -// Expectation maximization approach to maximum likelihood problem for mu and kappa -// -// this routine expects the input quaternion array to be stored in Xquats using the setQuatArray method +// Expectation-maximization estimation of mean direction (muhat) and concentration +// parameter (kappahat) for the VMF or Watson distribution on the quaternion sphere. +// Input quaternions must be set via setQuatArray() before calling. void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, bool verbose) { - // In this routine, we perform the EM algorithm to obtain an estimate for the - // mean direction and concentration parameter of the modified von Mises-Fisher (mVMF) - // distribution that models the statistics of the orientation point cloud. // array sizes const int N = this->getN(); const int pmdims = m_LaueOps->getNumSymOps(); - const int numEm = this->NumEM_; - const int numIter = this->NumIter_; + const int numEm = m_NumEM; + const int numIter = m_NumIter; if(verbose) { @@ -398,24 +338,19 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::printf(" N=%d, Pmdims=%d, NumEM=%d, NumIter=%d\n", N, pmdims, numEm, numIter); } - // initialize some auxiliary arrays - std::vector muAll(numEm); // + std::vector muAll(numEm); std::vector kappaAll(numEm, 0.0); std::vector lAll(numEm, 0.0); - // auto idxMu = [&](int init, int k) { return init * 4 + k; }; // k=0..3 → (w,x,y,z) - // main loop (EM typically uses a few starting parameter sets to make sure we don't get stuck in a local maximum) + // Run EM from multiple random starting points to avoid local maxima for(int init = 0; init < numEm; ++init) { - // generate a normal random vector and normalize it as a starting guess for Mu (i.e., a unit quaternion) + // Random unit quaternion as starting guess for Mu std::array v; r8vec_normal_01(4, seed, v.data()); - // v comes from Fortran-order PRNG: v[0]=w, v[1]=x, v[2]=y, v[3]=z QuatD mu = QuatD(v[1], v[2], v[3], v[0]).normalize().getPositiveOrientation(); - // starting value for Kappa double kappa = 30.0; - // define the number of iterations and the Q and L function arrays std::vector q(numIter, 0.0); std::vector l(numIter, 0.0); @@ -424,37 +359,9 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::printf("\n starting iteration %4d\n", init + 1); std::printf(" Initial guess for Mu (wxyz): %12.8f %12.8f %12.8f %12.8f\n", mu.w(), mu.x(), mu.y(), mu.z()); std::printf(" Initial guess for Kappa : %12.8f\n", kappa); - - if(init == 0) - { - // Print first 3 Xquats for diagnostic comparison - std::printf(" First 3 Xquats (wxyz):\n"); - for(int d = 0; d < 3 && d < N; ++d) - { - QuatD xq = m_XQuats[d]; - std::printf(" [%d] %20.16f %20.16f %20.16f %20.16f\n", d, xq.w(), xq.x(), xq.y(), xq.z()); - } - - // Print logCp(30) diagnostic - double testC = this->logCp_(30.0); - std::printf(" logCp(30) = %20.16f\n", testC); - - // Print first 3 density values for j=0 (identity symmetry op) - QuatD PmMu0 = mu * m_LaueOps->getQuatSymOp(0); - std::printf(" PmMu0 (wxyz): %20.16f %20.16f %20.16f %20.16f\n", PmMu0.w(), PmMu0.x(), PmMu0.y(), PmMu0.z()); - std::vector dens0 = this->Density_(PmMu0, kappa, testC); - for(int d = 0; d < 3 && d < N; ++d) - { - double dp = PmMu0.dotProduct(m_XQuats[d]); - std::printf(" density[%d] = %20.16e dot=%20.16f\n", d, dens0[d], dp); - } - } } - // and here we go with the EM iteration... - // we use quaternion multiplication throughout instead of the matrix version in the Matlab version - // quaternion multiplication has been verified against the 4x4 matrix multiplication of the Matlab code on 01/02/15 - double Qi = 0.0, Li = 0.0; // persist across inner iterations (Fortran INOUT semantics) + double Qi = 0.0, Li = 0.0; for(int i = 0; i < numIter; ++i) { // E-step @@ -474,33 +381,16 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::printf(" Li : %16.8f\n", Li); std::printf(" Qi : %16.8f\n", Qi); std::printf(" Current guess for MuKa (wxyz,kappa): %12.8f %12.8f %12.8f %12.8f %12.8f\n", muKa[3], muKa[0], muKa[1], muKa[2], muKa[4]); - - if(init == 0 && i == 0) - { - // Print diagnostic R matrix stats - double rSum = 0.0; - for(size_t ri = 0; ri < r.size(); ++ri) - rSum += r[ri]; - std::printf(" R total sum: %20.16f (expected ~%d)\n", rSum, N); - // Print first 3 R values for j=0 - for(int d = 0; d < 3 && d < N; ++d) - { - std::printf(" R[%d,0] = %20.16e\n", d, r[d]); - } - } } - // Persist latest params for this init - // MuKa is [x,y,z,w,kappa] matching QuatD(x,y,z,w) constructor muAll[init] = QuatD(muKa[0], muKa[1], muKa[2], muKa[3]); kappaAll[init] = muKa[4]; lAll[init] = l[i]; - // Update Mu/Kappa for next iter (Fortran does NOT call quat_pos here) mu = muAll[init]; kappa = kappaAll[init]; - // Convergence: |Q(i) - Q(i-1)| < 0.01 + // Convergence check if(i >= 1 && std::fabs(q[i] - q[i - 1]) < 0.01) { if(verbose) @@ -512,7 +402,7 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b } } - // Pick best init by max likelihood + // Select the starting point that achieved the highest likelihood int dd = 0; { double best = -std::numeric_limits::infinity(); @@ -531,20 +421,15 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b std::printf(" best fit init: %d\n", dd + 1); } - // Recover Mu for best init QuatD mu = muAll[dd]; mu.positiveOrientation(); kappahat = kappaAll[dd]; - // Ensure Mu lies in the fundamental zone: - // Cycle symmetry equivalents (Fortran loop i=1..Pmdims → C++ i=0..Pmdims-1 with +1) - QuatD const quat = mu; + // Map mu into the fundamental zone by testing all symmetry equivalents for(int i = 0; i < pmdims; ++i) { - QuatD const qi = m_LaueOps->getQuatSymOp(i); // 1-based access - QuatD const qu = (quat * qi).getPositiveOrientation(); + QuatD const qu = (mu * m_LaueOps->getQuatSymOp(i)).getPositiveOrientation(); - // test FZ, and, if inside, convert back if(m_LaueOps->IsInsideFZ(qu, m_LaueOps->getFZType(), m_LaueOps->getAxisOrderingType())) { muhat = qu; @@ -552,31 +437,13 @@ void DirectionalStats::EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, b } } - // Fallback (once stubs are real, we should have returned above) muhat = mu; muhat.positiveOrientation(); } // Computes the E-step responsibilities matrix R (size N x Pmdims), column-major. -// Fortran reference: -// C = self%logCp_(kappa) -// do j=1,self%Pmdims -// PmMu = Mu * self%qsym%getQuatfromArray(j) -// R(1:self%N,j) = self%Density_(PmMu%get_quatd(), Kappa, C) -// end do -// Rdenom = 1.D0/sum(R,2) // row-wise sum over columns -// do j=1,self%Pmdims -// R(1:self%N,j) = R(1:self%N,j)*Rdenom(1:self%N) -// end do -// -// Assumed DirectionStats API (adjust if names differ): -// int getN() const; -// Symmetry qsym; // qsym.getQuatfromArray(1..Pmdims) -// int Pmdims == qsym.getQnumber() -// double logCp_(double kappa) const; -// std::vector Density_(const QuatD& q, double kappa, double C) const; // returns N-length vector -// -// Returns: std::vector of length N*Pmdims, column-major. +// For each symmetry operator j, computes the density of each quaternion under +// the distribution centered at Mu*symOp(j), then normalizes rows to sum to 1. std::vector DirectionalStats::Estep_(const QuatD& Mu, double Kappa) const { const int N = this->getN(); @@ -627,43 +494,27 @@ std::vector DirectionalStats::Estep_(const QuatD& Mu, double Kappa) cons return R; } -// Returns y of length N, where +// Computes the density of each stored quaternion under the distribution +// centered at mu with concentration kappa and log-normalization constant C. // VMF: y_j = exp( C + kappa * dot(mu, q_j) ) // WAT: y_j = exp( C + kappa * dot(mu, q_j)^2 ) -// -// Args: -// mu : mean direction (QuatD; stored as (x,y,z,w)) -// kappa : concentration parameter -// C : precomputed logCp(kappa) (i.e., log normalization constant) -// -// Notes: -// - Fortran used dot product on (w,x,y,z); here we compute the dot in (x,y,z,w) -// for both operands consistently, which is equivalent. std::vector DirectionalStats::Density_(const QuatD& mu, double kappa, double C) const { const int N = this->getN(); std::vector y(N); - const bool isVMF = (this->DStype == "VMF"); - const bool isWAT = (this->DStype == "WAT"); + const bool isWAT = (m_DSType == "WAT"); for(int j = 0; j < N; ++j) { - QuatD q = m_XQuats[j]; + const double dp = mu.dotProduct(m_XQuats[j]); - const double dp = mu.dotProduct(q); - - if(isVMF) - { - y[j] = std::exp(C + kappa * dp); - } - else if(isWAT) + if(isWAT) { y[j] = std::exp(C + kappa * (dp * dp)); } else { - // Default to VMF if type is unrecognized (you can throw/log if preferred) y[j] = std::exp(C + kappa * dp); } } @@ -671,67 +522,41 @@ std::vector DirectionalStats::Density_(const QuatD& mu, double kappa, do return y; } +// Log normalization constant for the VMF or Watson distribution on S^3. double DirectionalStats::logCp_(double kappa) const { - // Precomputed constants (copied verbatim from Fortran) - // C = ln(1 / (2*pi)^2) - // C2 = ln(512 / sqrt(2) / pi^(3/2)) - // C2W = ln(128 * sqrt(pi)) constexpr double C = -3.675754132818690967; // ln(1/(2*pi)^2) constexpr double C2 = 4.1746562059854348688; // ln(512/sqrt(2)/pi^(3/2)) constexpr double C2W = 5.4243952068443172530; // ln(128*sqrt(pi)) - const bool isVMF = (this->DStype == "VMF"); - const bool isWAT = (this->DStype == "WAT"); - - double lCp = 0.0; - - if(isVMF) + if(m_DSType == "WAT") { - // For kappa > 30: approximation - if(kappa > 30.0) + if(kappa > 20.0) { - // lCp = C2 - kappa + log( kappa^4.5 / (-105 + 8*kappa*(-15 + 16*kappa*(-3 + 8*kappa))) ) - // Compute in log-space for stability: const double num_log = 4.5 * std::log(kappa); - const double den_poly = -105.0 + 8.0 * kappa * (-15.0 + 16.0 * kappa * (-3.0 + 8.0 * kappa)); - lCp = C2 - kappa + (num_log - std::log(std::abs(den_poly))); + const double den_poly = 525.0 + 4.0 * kappa * (45.0 + 8.0 * kappa * (3.0 + 4.0 * kappa)); + return C2W - kappa + (num_log - std::log(den_poly)); } - else + + const double x = 0.5 * kappa; + const double I0 = BesselI0(x); + const double I1 = BesselI1(x); + double diff = I0 - I1; + if(!(diff > 0.0)) { - // lCp = C + log( kappa / I1(kappa) ) - const double I1 = BesselI1(kappa); - const double denom = (I1 > 0.0) ? I1 : std::numeric_limits::min(); - lCp = C + std::log(kappa / denom); + diff = std::numeric_limits::min(); } - return lCp; + return -0.5 * kappa - std::log(diff); } - if(isWAT) + // VMF (default) + if(kappa > 30.0) { - if(kappa > 20.0) - { - // lCp = C2W - kappa + log( kappa^4.5 / (525 + 4*kappa*(45 + 8*kappa*(3 + 4*kappa))) ) - const double num_log = 4.5 * std::log(kappa); - const double den_poly = 525.0 + 4.0 * kappa * (45.0 + 8.0 * kappa * (3.0 + 4.0 * kappa)); - lCp = C2W - kappa + (num_log - std::log(den_poly)); - } - else - { - // lCp = -0.5*kappa - log( I0(0.5*kappa) - I1(0.5*kappa) ) - const double x = 0.5 * kappa; - const double I0 = BesselI0(x); - const double I1 = BesselI1(x); - double diff = I0 - I1; - if(!(diff > 0.0)) - diff = std::numeric_limits::min(); // guard - lCp = -0.5 * kappa - std::log(diff); - } - return lCp; + const double num_log = 4.5 * std::log(kappa); + const double den_poly = -105.0 + 8.0 * kappa * (-15.0 + 16.0 * kappa * (-3.0 + 8.0 * kappa)); + return C2 - kappa + (num_log - std::log(std::abs(den_poly))); } - // Fallback (if DStype is neither VMF nor WAT): return something sane; VMF default. - // You might prefer to throw or assert instead. const double I1 = BesselI1(kappa); const double denom = (I1 > 0.0) ? I1 : std::numeric_limits::min(); return C + std::log(kappa / denom); @@ -739,16 +564,15 @@ double DirectionalStats::logCp_(double kappa) const std::array DirectionalStats::Mstep_(const std::vector& R, int N, int Pmdims) const { - std::array MuKa{0, 0, 0, 0, 0}; // [x,y,z,w,kappa] (EbsdLib order) + std::array MuKa{0, 0, 0, 0, 0}; // [x,y,z,w,kappa] auto norm4 = [](const std::array& a) -> double { return std::sqrt(a[0] * a[0] + a[1] * a[1] + a[2] * a[2] + a[3] * a[3]); }; - double y_scalar = 0.0; // "y" in the Fortran, used to compute kappa at the end + double y_scalar = 0.0; - if(this->DStype == "VMF") + if(m_DSType == "VMF") { - // ----- VMF branch ----- - // tmpGamma = sum_{j=1..Pmdims} sum_{i=1..N} R(i,j) * (X_i * conj(qsym_j)) - std::array tmpGamma{0, 0, 0, 0}; // + // Weighted sum of quaternions rotated into a common frame via symmetry conjugates + std::array tmpGamma{0, 0, 0, 0}; for(int j = 0; j < Pmdims; ++j) { @@ -758,10 +582,8 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int for(int i = 0; i < N; ++i) { const double rij = R[colBase + i]; - QuatD xi = this->m_XQuats[i]; // - QuatD qu = xi * symj_conj; + QuatD qu = m_XQuats[i] * symj_conj; - // accumulate in EbsdLib (x,y,z,w) order tmpGamma[0] += rij * qu.x(); tmpGamma[1] += rij * qu.y(); tmpGamma[2] += rij * qu.z(); @@ -772,23 +594,21 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int const double nGamma = norm4(tmpGamma); if(nGamma > 0.0) { - MuKa[0] = tmpGamma[0] / nGamma; // x - MuKa[1] = tmpGamma[1] / nGamma; // y - MuKa[2] = tmpGamma[2] / nGamma; // z - MuKa[3] = tmpGamma[3] / nGamma; // w + MuKa[0] = tmpGamma[0] / nGamma; + MuKa[1] = tmpGamma[1] / nGamma; + MuKa[2] = tmpGamma[2] / nGamma; + MuKa[3] = tmpGamma[3] / nGamma; } else { - MuKa[0] = MuKa[1] = MuKa[2] = 0.0; - MuKa[3] = 1.0; // fallback: identity quaternion + MuKa[3] = 1.0; // identity quaternion fallback } y_scalar = nGamma / static_cast(N); } - else if(this->DStype == "WAT") + else if(m_DSType == "WAT") { - // ----- WAT branch ----- - // Build Tscatt = (1/N) * sum_{j,i} R(i,j) * (x x^T), with x in (w,x,y,z) + // Build scatter matrix Tscatt = (1/N) * sum_{j,i} R(i,j) * (x x^T) Eigen::Matrix4d Tscatt = Eigen::Matrix4d::Zero(); for(int j = 0; j < Pmdims; ++j) @@ -799,10 +619,8 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int for(int i = 0; i < N; ++i) { const double rij = R[colBase + i]; - QuatD xi = m_XQuats[i]; - QuatD qu = xi * symj_conj; + QuatD qu = m_XQuats[i] * symj_conj; - // x in wxyz Eigen::Vector4d xwxyz; xwxyz << qu.w(), qu.x(), qu.y(), qu.z(); @@ -811,115 +629,91 @@ std::array DirectionalStats::Mstep_(const std::vector& R, int } if(N > 0) + { Tscatt *= (1.0 / static_cast(N)); + } - // Largest eigenpair of symmetric Tscatt + // Dominant eigenvector of the symmetric scatter matrix gives the mean direction Eigen::SelfAdjointEigenSolver es(Tscatt); - // Eigenvalues are ascending; the dominant eigenvector is the last column const Eigen::Vector4d qq = es.eigenvectors().col(3); - // Mu = dominant eigenvector (Fortran used A(:,4) from DSYEV with UPLO='U') - // qq is in (w,x,y,z) order from Eigen; store in EbsdLib (x,y,z,w) order - MuKa[0] = qq(1); // x - MuKa[1] = qq(2); // y - MuKa[2] = qq(3); // z - MuKa[3] = qq(0); // w + // qq is in (w,x,y,z) order; store in EbsdLib (x,y,z,w) order + MuKa[0] = qq(1); + MuKa[1] = qq(2); + MuKa[2] = qq(3); + MuKa[3] = qq(0); - // y = qq^T * Tscatt * qq y_scalar = (qq.transpose() * Tscatt * qq)(0, 0); } - else - { - // Unknown type conservative fallback: identity quaternion in (x,y,z,w) - MuKa[0] = MuKa[1] = MuKa[2] = 0.0; - MuKa[3] = 1.0; - y_scalar = 1.0 / static_cast(std::max(1, N)); - } - // ----- Convert y -> kappa (same as Fortran) ----- + // Convert y_scalar -> kappa if(y_scalar >= 0.94) { - if(this->DStype == "VMF") - { - MuKa[4] = (15.0 - 3.0 * y_scalar + std::sqrt(15.0 + 90.0 * y_scalar + 39.0 * y_scalar * y_scalar)) / (16.0 * (1.0 - y_scalar)); - } - else if(this->DStype == "WAT") + if(m_DSType == "WAT") { MuKa[4] = (5.0 * y_scalar - 11.0 - std::sqrt(39.0 - 12.0 * y_scalar + 9.0 * y_scalar * y_scalar)) / (8.0 * (y_scalar - 1.0)); } else { - // default VMF-style MuKa[4] = (15.0 - 3.0 * y_scalar + std::sqrt(15.0 + 90.0 * y_scalar + 39.0 * y_scalar * y_scalar)) / (16.0 * (1.0 - y_scalar)); } } else { - // Lookup: minloc(|y - yAp|), with the Fortran quirk (if idx==1 → use 2) - int M = static_cast(this->Apnum); // mirror Fortran's Apnum - if(M <= 0) + // Lookup table: find the xAp value whose yAp is closest to y_scalar + int idx = 0; + double best = std::numeric_limits::infinity(); + for(int k = 0; k < m_ApNum; ++k) { - MuKa[4] = 30.0; // defensive default - } - else - { - // assume xAp and yAp are sized at least Apnum - int idx = 0; - double best = std::numeric_limits::infinity(); - for(int k = 0; k < M; ++k) + const double d = std::abs(y_scalar - m_YAp[k]); + if(d < best) { - const double d = std::abs(y_scalar - this->yAp[k]); - if(d < best) - { - best = d; - idx = k; - } + best = d; + idx = k; } - if(idx == 0 && M > 1) - idx = 1; // Fortran: if (minp.eq.1) minp = 2 - MuKa[4] = this->xAp[idx]; } + if(idx == 0 && m_ApNum > 1) + { + idx = 1; + } + MuKa[4] = m_XAp[idx]; } return MuKa; } -// Computes Q and L given MuKa = [x,y,z,w,kappa] (EbsdLib order) -// and R (responsibilities, N x Pmdims, column-major). +// Computes the Q-function (expected complete-data log-likelihood) and +// the observed-data log-likelihood L, given current parameters and responsibilities. void DirectionalStats::getQandL_(const std::array& MuKa, const std::vector& R, double& Q, double& L) const { const int N = this->getN(); const int Pmdims = m_LaueOps->getNumSymOps(); - // Keep old values in case Phi has non-positive entries const double oldQ = Q; const double oldL = L; - // C = logCp_(kappa); For VMF ONLY, Fortran exponentiates C before passing to Density_ - double C = this->logCp_(MuKa[4]); // MuKa[4] is kappa - if(this->DStype == "VMF") + // For VMF, the normalization constant is exponentiated before passing to Density_ + double C = this->logCp_(MuKa[4]); + if(m_DSType != "WAT") { C = std::exp(C); } - // Build Phi(N, Pmdims) column-wise using Density_(PmMu, kappa, C) - // MuKa is (x,y,z,w) matching QuatD convention const QuatD qu(MuKa[0], MuKa[1], MuKa[2], MuKa[3]); - std::vector Phi_storage(static_cast(N) * Pmdims, 0.0); - Eigen::Map> Phi(Phi_storage.data(), N, Pmdims); + std::vector phiStorage(static_cast(N) * Pmdims, 0.0); + Eigen::Map> Phi(phiStorage.data(), N, Pmdims); for(int j = 0; j < Pmdims; ++j) { - // PmMu = qsym(j+1) * qu (Fortran did: PmMu = qsym(j) * qu) QuatD PmMu = m_LaueOps->getQuatSymOp(j) * qu; - // Density_ returns an N-length vector std::vector col = this->Density_(PmMu, MuKa[4], C); if(static_cast(col.size()) != N) + { col.resize(N, 0.0); + } - // Store as column j (column-major) for(int i = 0; i < N; ++i) { Phi(i, j) = col[i]; @@ -931,23 +725,17 @@ void DirectionalStats::getQandL_(const std::array& MuKa, const std::v Phi.array() /= static_cast(Pmdims); } - // If minval(Phi) > 0, compute: - // L = sum( log( sum(Phi, 2) ) ) // row-wise sum, then log and sum - // Q = sum( R * log(Phi) ) // elementwise const double minPhi = Phi.minCoeff(); if(minPhi > 0.0) { - // L Eigen::VectorXd rowSums = Phi.rowwise().sum(); L = rowSums.array().log().sum(); - // Q Eigen::Map> Rm(R.data(), N, Pmdims); Q = (Rm.array() * Phi.array().log()).sum(); } else { - // Reuse old values if any Phi <= 0 L = oldL; Q = oldQ; } diff --git a/Source/EbsdLib/Core/DirectionalStats.hpp b/Source/EbsdLib/Core/DirectionalStats.hpp index c2b58e2..bfb3b7c 100644 --- a/Source/EbsdLib/Core/DirectionalStats.hpp +++ b/Source/EbsdLib/Core/DirectionalStats.hpp @@ -22,13 +22,13 @@ class EbsdLib_EXPORT DirectionalStats DirectionalStats& operator=(const DirectionalStats&) = delete; DirectionalStats& operator=(DirectionalStats&&) noexcept = delete; - void setNumEM(int NumEM) + void setNumEM(int numEM) { - NumEM_ = NumEM; + m_NumEM = numEM; } - void setNumIter(int NumIter) + void setNumIter(int numIter) { - NumIter_ = NumIter; + m_NumIter = numIter; } void EMforDS(uint32_t& seed, QuatD& muhat, double& kappahat, bool verbose); @@ -43,28 +43,6 @@ class EbsdLib_EXPORT DirectionalStats void getQandL_(const std::array& MuKa, const std::vector& R, double& Q, double& L) const; - // struct qsym_ - // { - // - // - // QuatD getQuatfromArray(int i) const - // { - // return laueOps->getQuatSymOp(i); - // } - // - // } qsym; - - // struct Xquats_ - // { - // - // std::vector Quats; - // } Xquats; - - // int getQnumber() const - // { - // return laueOps->getNumSymOps(); - // } - QuatD getQuatfromArray(int i) const { return m_XQuats[i]; @@ -72,7 +50,12 @@ class EbsdLib_EXPORT DirectionalStats void setQuatArray(const std::vector& quats) { - m_XQuats = quats; // THIS IS GOING TO MAKE COPY!!! THIS IS REALLY BAD. + m_XQuats = quats; + } + + void setQuatArray(std::vector&& quats) + { + m_XQuats = std::move(quats); } int getN() const @@ -81,14 +64,13 @@ class EbsdLib_EXPORT DirectionalStats } private: - int NumEM_ = 0; - int NumIter_ = 0; - std::string DStype = ""; - // int Pmdims_ = 0; // This is just the number of Symmetry operators for a given LaueClass - - int Apnum = 3500; - std::vector xAp; - std::vector yAp; + int m_NumEM = 0; + int m_NumIter = 0; + std::string m_DSType; + + int m_ApNum = 3500; + std::vector m_XAp; + std::vector m_YAp; std::vector m_XQuats; diff --git a/Source/Test/AngImportTest.cpp b/Source/Test/AngImportTest.cpp index 9779a03..bbaffce 100644 --- a/Source/Test/AngImportTest.cpp +++ b/Source/Test/AngImportTest.cpp @@ -56,7 +56,7 @@ TEST_CASE("ebsdlib::AngImportTest-TestNormalFile", "[EbsdLib][AngImportTest]") { // This is just a normal Ang file, well formed and should read without error AngReader reader; - reader.setFileName(UnitTest::AngImportTest::TestFile1); + reader.setFileName(ebsdlib::unit_test::AngImportTest::TestFile1); int err = reader.readFile(); std::cout << reader.getErrorMessage(); REQUIRE(err == 0); @@ -71,7 +71,7 @@ TEST_CASE("ebsdlib::AngImportTest-TestMissingHeaders", "[EbsdLib][AngImportTest] { AngReader reader; - reader.setFileName(UnitTest::AngImportTest::MissingHeader1); + reader.setFileName(ebsdlib::unit_test::AngImportTest::MissingHeader1); int err = reader.readHeaderOnly(); // It should read through this header just fine REQUIRE(err > 0); @@ -99,7 +99,7 @@ TEST_CASE("ebsdlib::AngImportTest-TestMissingHeaders", "[EbsdLib][AngImportTest] TEST_CASE("ebsdlib::AngImportTest-TestHexGrid", "[EbsdLib][AngImportTest]") { AngReader reader; - reader.setFileName(UnitTest::AngImportTest::HexHeader); + reader.setFileName(ebsdlib::unit_test::AngImportTest::HexHeader); int err = reader.readHeaderOnly(); // It should read through this header just fine REQUIRE(err > 0); @@ -112,7 +112,7 @@ TEST_CASE("ebsdlib::AngImportTest-TestHexGrid", "[EbsdLib][AngImportTest]") TEST_CASE("ebsdlib::AngImportTest-TestMissingGrid", "[EbsdLib][AngImportTest]") { AngReader reader; - reader.setFileName(UnitTest::AngImportTest::GridMissing); + reader.setFileName(ebsdlib::unit_test::AngImportTest::GridMissing); int err = reader.readHeaderOnly(); // It should read through this header just fine REQUIRE(err > 0); @@ -125,7 +125,7 @@ TEST_CASE("ebsdlib::AngImportTest-TestMissingGrid", "[EbsdLib][AngImportTest]") TEST_CASE("ebsdlib::AngImportTest-TestShortFile", "[EbsdLib][AngImportTest]") { AngReader reader; - reader.setFileName(UnitTest::AngImportTest::ShortFile); + reader.setFileName(ebsdlib::unit_test::AngImportTest::ShortFile); int err = reader.readFile(); // It should read through this header just fine but die when reading the file because there is not enough data being read std::cout << reader.getErrorMessage(); diff --git a/Source/Test/AngleFileLoaderTest.cpp b/Source/Test/AngleFileLoaderTest.cpp index 0b36f49..3bc5741 100644 --- a/Source/Test/AngleFileLoaderTest.cpp +++ b/Source/Test/AngleFileLoaderTest.cpp @@ -74,10 +74,10 @@ void makeTestFile(const std::string delim, const std::string& outputFile) TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingSpaceDelimited", "[EbsdLib][AngleFileLoader]") { // Create a Teset File - makeTestFile(" ", UnitTest::AngleFileLoaderTest::OutputFile); + makeTestFile(" ", ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); AngleFileLoader::Pointer reader = AngleFileLoader::New(); - reader->setInputFile(UnitTest::AngleFileLoaderTest::OutputFile); + reader->setInputFile(ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); reader->setDelimiter(" "); reader->setAngleRepresentation(AngleFileLoader::EulerAngles); reader->loadData(); @@ -87,10 +87,10 @@ TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingSpaceDelimited", "[EbsdLib][Angle TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingCommaDelimited", "[EbsdLib][AngleFileLoader]") { // Create a Teset File - makeTestFile(", ", UnitTest::AngleFileLoaderTest::OutputFile); + makeTestFile(", ", ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); AngleFileLoader::Pointer reader = AngleFileLoader::New(); - reader->setInputFile(UnitTest::AngleFileLoaderTest::OutputFile); + reader->setInputFile(ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); reader->setDelimiter(","); reader->setAngleRepresentation(AngleFileLoader::EulerAngles); reader->loadData(); @@ -100,10 +100,10 @@ TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingCommaDelimited", "[EbsdLib][Angle TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingSemiColonDelimited", "[EbsdLib][AngleFileLoader]") { // Create a Teset File - makeTestFile(";", UnitTest::AngleFileLoaderTest::OutputFile); + makeTestFile(";", ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); AngleFileLoader::Pointer reader = AngleFileLoader::New(); - reader->setInputFile(UnitTest::AngleFileLoaderTest::OutputFile); + reader->setInputFile(ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); reader->setDelimiter(";"); reader->setAngleRepresentation(AngleFileLoader::EulerAngles); reader->loadData(); @@ -113,10 +113,10 @@ TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingSemiColonDelimited", "[EbsdLib][A TEST_CASE("ebsdlib::AngleFileLoader-TestLoadingTabDelimited", "[EbsdLib][AngleFileLoader]") { // Create a Teset File - makeTestFile("\t", UnitTest::AngleFileLoaderTest::OutputFile); + makeTestFile("\t", ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); AngleFileLoader::Pointer reader = AngleFileLoader::New(); - reader->setInputFile(UnitTest::AngleFileLoaderTest::OutputFile); + reader->setInputFile(ebsdlib::unit_test::AngleFileLoaderTest::OutputFile); reader->setDelimiter("\t"); reader->setAngleRepresentation(AngleFileLoader::EulerAngles); reader->loadData(); diff --git a/Source/Test/CMakeLists.txt b/Source/Test/CMakeLists.txt index 6cc244e..b44f70c 100644 --- a/Source/Test/CMakeLists.txt +++ b/Source/Test/CMakeLists.txt @@ -50,7 +50,8 @@ set(EbsdLib_UnitTest_SRCS ${EbsdLibProj_SOURCE_DIR}/Source/Test/TiffWriterTest.cpp ${EbsdLibProj_SOURCE_DIR}/Source/Test/DirectionalStatsTest.cpp - + ${EbsdLibProj_SOURCE_DIR}/Source/Test/UnitTestCommon.cpp + ${EbsdLibProj_SOURCE_DIR}/Source/Test/UnitTestCommon.hpp ) @@ -58,6 +59,28 @@ set(DISABLED_TESTS ) +# ----------------------------------------------------------------------------- +# Here we are going to setup to download and decompress the test files. In order +# to add your own test files you will need to tar.gz the test file, compute the +# SHA 512 Hash of the file and then upload the file to +# https://github.com/bluequartzsoftware/simplnx/releases/tag/Data_Archive. +# +# Go to the web site above, "edit" the release, add the filename and SHA 512 to +# the table and then upload your compressed file. +# Save the release so that the repo is updated +# ----------------------------------------------------------------------------- +option(EBSDLIB_DOWNLOAD_TEST_FILES "Download the test files" ON) + +if(EBSDLIB_DOWNLOAD_TEST_FILES) + if(NOT EXISTS ${EBSDLIB_DATA_DIR}/TestFiles/) + file(MAKE_DIRECTORY "${EBSDLIB_DATA_DIR}/TestFiles/") + endif() + + ebsdlib_download_test_data(EBSDLIB_DATA_DIR ${EBSDLIB_DATA_DIR} ARCHIVE_NAME Laue_Orientation_Clusters_v5.tar.gz SHA512 1be0876dbb77e8ca032b371b16c3f642bbfcbac78adb7b3dfb0ad14ec43ec170cf793dab61873b27974a7aa0e0200d27fca07cd51f6620d23dbcc0c7134f60e6) + + +endif() + #------------------------------------------------------------------------------ # Create the unit test executable @@ -71,6 +94,8 @@ target_link_libraries(${UNIT_TEST_TARGET} PRIVATE EbsdLib Catch2::Catch2 + ZLIB::ZLIB + fmt::fmt ) target_include_directories(${UNIT_TEST_TARGET} diff --git a/Source/Test/CtfReaderTest.cpp b/Source/Test/CtfReaderTest.cpp index 6ee45d7..e170e86 100644 --- a/Source/Test/CtfReaderTest.cpp +++ b/Source/Test/CtfReaderTest.cpp @@ -52,7 +52,7 @@ using namespace ebsdlib; TEST_CASE("ebsdlib::CtfReaderTest::TestCtfReader", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::EuropeanInputFile1); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::EuropeanInputFile1); int err = reader.readFile(); DREAM3D_REQUIRED(err, >=, 0) @@ -88,7 +88,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestCtfReader", "[EbsdLib][CtfReaderTest]") TEST_CASE("ebsdlib::CtfReaderTest::TestMultiplePhases_European", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::EuropeanInputFile2); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::EuropeanInputFile2); int err = reader.readFile(); DREAM3D_REQUIRED(err, >=, 0) @@ -124,7 +124,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestMultiplePhases_European", "[EbsdLib][CtfR TEST_CASE("ebsdlib::CtfReaderTest::TestMultiplePhases_US", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::USInputFile2); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::USInputFile2); int err = reader.readFile(); DREAM3D_REQUIRED(err, >=, 0) @@ -160,7 +160,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestMultiplePhases_US", "[EbsdLib][CtfReaderT TEST_CASE("ebsdlib::CtfReaderTest::TestCellCountToLarge", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::Corrupted_XCells); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::Corrupted_XCells); int err = reader.readFile(); std::cout << reader.getErrorMessage(); DREAM3D_REQUIRED(err, ==, -110) @@ -170,7 +170,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestCellCountToLarge", "[EbsdLib][CtfReaderTe TEST_CASE("ebsdlib::CtfReaderTest::TestShortFile", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::ShortFile); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::ShortFile); int err = reader.readFile(); DREAM3D_REQUIRED(err, ==, -105) } @@ -179,7 +179,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestShortFile", "[EbsdLib][CtfReaderTest]") TEST_CASE("ebsdlib::CtfReaderTest::TestZeroXYCells", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::ZeroXYCells); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::ZeroXYCells); int err = reader.readFile(); DREAM3D_REQUIRED(err, ==, -103) } @@ -188,7 +188,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestZeroXYCells", "[EbsdLib][CtfReaderTest]") TEST_CASE("ebsdlib::CtfReaderTest::TestWriteCtfFile", "[EbsdLib][CtfReaderTest]") { CtfReader reader; - reader.setFileName(UnitTest::CtfReaderTest::USInputFile1); + reader.setFileName(ebsdlib::unit_test::CtfReaderTest::USInputFile1); int err = reader.readFile(); DREAM3D_REQUIRED(err, ==, 0) @@ -205,7 +205,7 @@ TEST_CASE("ebsdlib::CtfReaderTest::TestWriteCtfFile", "[EbsdLib][CtfReaderTest]" } std::stringstream filePath; - filePath << UnitTest::TestTempDir << "/CTF_WriteFile_test.ctf"; + filePath << ebsdlib::unit_test::TestTempDir << "/CTF_WriteFile_test.ctf"; err = reader.writeFile(filePath.str()); DREAM3D_REQUIRE(err == 0); if(REMOVE_TEST_FILES == 1) diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index d1ca44c..0fde29a 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -4,17 +4,24 @@ #include "EbsdLib/EbsdLib.h" #include "EbsdLib/LaueOps/LaueOps.h" #include "EbsdLib/Orientation/Quaternion.hpp" +#include "EbsdLib/Test/EbsdLibTestFileLocations.h" +#include "UnitTestCommon.hpp" + +#include +#include +#include #include #include "UnitTestSupport.hpp" -#include "EbsdLib/Test/EbsdLibTestFileLocations.h" - #include #include #include +#include #include +#include +#include #include #include @@ -39,6 +46,120 @@ std::vector k_TestQuats = { } //clang-format on +void TestDistribution(const std::string& phaseName, LaueOps::Pointer op, const std::string& distributionType) +{ + constexpr size_t k_NumSamplingGroups = 8; + constexpr size_t k_NumQuats = 10000; + constexpr size_t k_QuatSize = 4; + + std::string inputFilePath = fmt::format("{}/Laue_Orientation_Clusters_v6/{}.h5", ebsdlib::unit_test::k_TestFilesDir, phaseName); + hid_t fid = H5Support::H5Utilities::openFile(inputFilePath, true); + REQUIRE(fid > 0); + H5Support::H5ScopedFileSentinel fileSentinel(fid, false); + + // Read averaging parameters from HDF5 + int32_t numEmIterations = 0; + herr_t err = H5Support::H5Lite::readScalarDataset(fid, "/EMData/Sampler/NumEM", numEmIterations); + REQUIRE(err == 0); + + int32_t numIterations = 0; + err = H5Support::H5Lite::readScalarDataset(fid, "/EMData/Sampler/NumIter", numIterations); + REQUIRE(err == 0); + + // Read the seedarray: shape (2, 2, 8) in Fortran column-major + // seedarray(seedIdx, distType, groupIdx) where seedIdx=1,2 distType=1(VMF),2(WAT) groupIdx=1..8 + std::vector seedarray; + err = H5Support::H5Lite::readVectorDataset(fid, "/EMData/Sampler/seedarray", seedarray); + REQUIRE(err == 0); + + // Read reference data: prefix is "vMF" or "WAT" + std::string prefix = (distributionType == "VMF") ? "vMF" : "WAT"; + std::vector refMuhat; + err = H5Support::H5Lite::readVectorDataset(fid, fmt::format("/EMData/Sampler/{}muhat", prefix), refMuhat); + REQUIRE(err == 0); + + std::vector refKappahat; + err = H5Support::H5Lite::readVectorDataset(fid, fmt::format("/EMData/Sampler/{}kappahat", prefix), refKappahat); + REQUIRE(err == 0); + + std::vector quatarray; + err = H5Support::H5Lite::readVectorDataset(fid, fmt::format("/EMData/Sampler/{}quatarray", prefix), quatarray); + REQUIRE(err == 0); + + // distType index for seedarray: VMF=0, WAT=1 (Fortran 1-based: 1,2) + int distTypeIdx = (distributionType == "VMF") ? 0 : 1; + + for(size_t sampleId = 0; sampleId < k_NumSamplingGroups; ++sampleId) + { + // Fill FZ-corrected quaternion array + std::vector fzQuats; + fzQuats.reserve(k_NumQuats); + for(size_t quatIdx = 0; quatIdx < k_NumQuats; ++quatIdx) + { + // HDF5 stores quaternions as WXYZ (EMsoft), convert to XYZW (EbsdLib) + size_t idx = (sampleId * k_NumQuats * k_QuatSize) + (quatIdx * k_QuatSize); + QuatD q(quatarray[idx + 1], quatarray[idx + 2], quatarray[idx + 3], quatarray[idx]); + fzQuats.push_back(op->getFZQuat(q)); + } + + DirectionalStats dict(distributionType, op); + dict.setNumEM(numEmIterations); + dict.setNumIter(numIterations); + dict.setQuatArray(fzQuats); + + // Read the seed for this specific group from seedarray + // Fortran column-major (2, 2, 8): index = seedIdx + 2*distTypeIdx + 4*sampleId + // seed2 is at seedIdx=1 (0-based) + uint32_t seed = static_cast(seedarray[1 + 2 * distTypeIdx + 4 * sampleId]); + QuatD muhat = QuatD::identity(); + double kappahat = 0.0; + + dict.EMforDS(seed, muhat, kappahat, false); + muhat = muhat.normalize(); + + // Reference from HDF5 (WXYZ -> XYZW conversion) + QuatD refMu = QuatD(refMuhat[sampleId * 4 + 1], refMuhat[sampleId * 4 + 2], refMuhat[sampleId * 4 + 3], refMuhat[sampleId * 4]).normalize(); + double refKappa = refKappahat[sampleId]; + + std::printf(" %s group %zu: kappa EbsdLib=%12.6f EMsoft=%12.6f muW EbsdLib=%10.7f EMsoft=%10.7f\n", + distributionType.c_str(), sampleId, kappahat, refKappa, muhat.w(), refMu.w()); + + REQUIRE(muhat.w() == Approx(refMu.w()).margin(1e-6)); + REQUIRE(muhat.x() == Approx(refMu.x()).margin(1e-6)); + REQUIRE(muhat.y() == Approx(refMu.y()).margin(1e-6)); + REQUIRE(muhat.z() == Approx(refMu.z()).margin(1e-6)); + REQUIRE(kappahat == Approx(refKappa).epsilon(1e-4)); + } +} + +TEST_CASE("DirectionalStatsTest:AverageOrientation", "[DirectionalStatsTest]") +{ + const ebsdlib::unit_test::TestFileSentinel testDataSentinel(ebsdlib::unit_test::k_TestFilesDir, "Laue_Orientation_Clusters_v6.tar.gz", "Laue_Orientation_Clusters_v6", false, false); + std::vector ops = LaueOps::GetAllOrientationOps(); + + std::set tested; + for(const auto& op : ops) + { + const std::string rpg = op->getRotationPointGroup(); + // Skip Triclinic (no FZ boundary) and duplicates (OrthoRhombicOps appears twice) + if(rpg == "1" || tested.count(rpg) > 0) + { + continue; + } + tested.insert(rpg); + + const std::string phaseName = fmt::format("Laue_{}", rpg); + SECTION(phaseName + " WAT") + { + TestDistribution(phaseName, op, "WAT"); + } + SECTION(phaseName + " VMF") + { + TestDistribution(phaseName, op, "VMF"); + } + } +} + // Port of the Fortran orav_ subroutine from mod_orav.f90 // Tests VMF and Watson directional statistics averaging TEST_CASE("DirectionalStatsTest:VMF", "[DirectionalStatsTest]") @@ -181,7 +302,7 @@ std::vector readQuatsFromFile(const std::string& filePath) TEST_CASE("DirectionalStatsTest:VMF_FromCSV", "[DirectionalStatsTest]") { - std::string csvPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_9260_File; + std::string csvPath = ebsdlib::unit_test::DirectionalStatsTest::QuatsWXYZ_9260_File; std::vector inputQuats = detail::readQuatsFromFile(csvPath); REQUIRE(inputQuats.size() == 9260); @@ -227,7 +348,7 @@ TEST_CASE("DirectionalStatsTest:VMF_FromCSV", "[DirectionalStatsTest]") TEST_CASE("DirectionalStatsTest:Watson_FromCSV", "[DirectionalStatsTest]") { - std::string csvPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_9260_File; + std::string csvPath = ebsdlib::unit_test::DirectionalStatsTest::QuatsWXYZ_9260_File; std::vector inputQuats = detail::readQuatsFromFile(csvPath); REQUIRE(inputQuats.size() == 9260); @@ -273,7 +394,7 @@ TEST_CASE("DirectionalStatsTest:Watson_FromCSV", "[DirectionalStatsTest]") TEST_CASE("DirectionalStatsTest:VMF_FromTXT", "[DirectionalStatsTest]") { - std::string txtPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_29791_File; + std::string txtPath = ebsdlib::unit_test::DirectionalStatsTest::QuatsWXYZ_29791_File; std::vector inputQuats = detail::readQuatsFromFile(txtPath); REQUIRE(inputQuats.size() == 29791); @@ -315,7 +436,7 @@ TEST_CASE("DirectionalStatsTest:VMF_FromTXT", "[DirectionalStatsTest]") TEST_CASE("DirectionalStatsTest:Watson_FromTXT", "[DirectionalStatsTest]") { - std::string txtPath = UnitTest::DirectionalStatsTest::QuatsWXYZ_29791_File; + std::string txtPath = ebsdlib::unit_test::DirectionalStatsTest::QuatsWXYZ_29791_File; std::vector inputQuats = detail::readQuatsFromFile(txtPath); REQUIRE(inputQuats.size() == 29791); @@ -354,3 +475,4 @@ TEST_CASE("DirectionalStatsTest:Watson_FromTXT", "[DirectionalStatsTest]") std::printf(" kappa : %20.16f\n", kappahat); std::printf(" eq. deg. : %20.16f\n", eqDeg); } + diff --git a/Source/Test/EdaxOIMReaderTest.cpp b/Source/Test/EdaxOIMReaderTest.cpp index 42731de..7591dc4 100644 --- a/Source/Test/EdaxOIMReaderTest.cpp +++ b/Source/Test/EdaxOIMReaderTest.cpp @@ -53,7 +53,7 @@ TEST_CASE("ebsdlib::EdaxOIMReaderTest::TestH5OIMReader", "[EbsdLib][EdaxOIMReade int err = 0; int err1 = 0; H5OIMReader::Pointer reader = H5OIMReader::New(); - reader->setFileName(UnitTest::AngImportTest::EdaxOIMH5File); + reader->setFileName(ebsdlib::unit_test::AngImportTest::EdaxOIMH5File); std::list names; err = reader->readScanNames(names); DREAM3D_REQUIRED(err, >=, 0) diff --git a/Source/Test/H5EspritReaderTest.cpp b/Source/Test/H5EspritReaderTest.cpp index 87779dc..5005bf3 100644 --- a/Source/Test/H5EspritReaderTest.cpp +++ b/Source/Test/H5EspritReaderTest.cpp @@ -43,7 +43,7 @@ TEST_CASE("ebsdlib::H5EspritReaderTest::TestH5EspritReader", "[EbsdLib][H5Esprit err = reader->getErrorCode(); DREAM3D_REQUIRED(err, ==, -2) - reader->setFileName(UnitTest::H5EspritReaderTest::InputFile); + reader->setFileName(ebsdlib::unit_test::H5EspritReaderTest::InputFile); reader->readHeaderOnly(); err = reader->getErrorCode(); if(err < 0) diff --git a/Source/Test/IPFLegendTest.cpp b/Source/Test/IPFLegendTest.cpp index 1f8c9f0..e703866 100644 --- a/Source/Test/IPFLegendTest.cpp +++ b/Source/Test/IPFLegendTest.cpp @@ -60,7 +60,7 @@ TEST_CASE("ebsdlib::IPFLegendTest", "[EbsdLib][IPFLegendTest]") { ebsdlib::UInt8ArrayType::Pointer image = ops[index]->generateIPFTriangleLegend(IMAGE_WIDTH, false); std::stringstream outputFilePathStream; - outputFilePathStream << UnitTest::TestTempDir << "/" << ops[index]->getNameOfClass() << ".tiff"; + outputFilePathStream << ebsdlib::unit_test::TestTempDir << "/" << ops[index]->getNameOfClass() << ".tiff"; auto result = TiffWriter::WriteColorImage(outputFilePathStream.str(), IMAGE_WIDTH, IMAGE_WIDTH, 3, image->data()); REQUIRE(result.first == 0); } diff --git a/Source/Test/Not_Used/OrientationTransformsTest.cpp b/Source/Test/Not_Used/OrientationTransformsTest.cpp index afd33a4..c073396 100644 --- a/Source/Test/Not_Used/OrientationTransformsTest.cpp +++ b/Source/Test/Not_Used/OrientationTransformsTest.cpp @@ -298,7 +298,7 @@ class OrientationTransformsTest std::string outputFile; std::stringstream out(outputFile); - out << UnitTest::TestTempDir << "/OrientationTransformsTest_"; + out << ebsdlib::unit_test::TestTempDir << "/OrientationTransformsTest_"; for(int e = 0; e < entry.size(); e++) { diff --git a/Source/Test/TestFileLocations.h.in b/Source/Test/TestFileLocations.h.in index 6eafd76..fff5175 100644 --- a/Source/Test/TestFileLocations.h.in +++ b/Source/Test/TestFileLocations.h.in @@ -37,7 +37,7 @@ #define _EbsdTestFileLocation_h_ /*********** - * This file is auto generated from the file at DREAM3D/Source/EbsdLib/Test/TestFileLocations.h.in + * This file is auto generated from the file at Ebsdlib/Source/Test/TestFileLocations.h.in * If there is an issue with this file edit the original file. This file is autogenerated at * CMake time. */ @@ -46,12 +46,14 @@ #define REMOVE_TEST_FILES 1 -namespace UnitTest +namespace ebsdlib::unit_test { const std::string DataDir("@EbsdLibProj_SOURCE_DIR@/Data/"); const std::string TestTempDir("@EbsdLibProj_BINARY_DIR@/Testing/Temporary/"); -const std::string DREAM3DProjDir("@EbsdLibProj_SOURCE_DIR@"); +const std::string EbsdLibProjDir("@EbsdLibProj_SOURCE_DIR@"); +const std::string k_TestFilesDir = "@EBSDLIB_DATA_DIR_NORM@/TestFiles"; + namespace AngImportTest { diff --git a/Source/Test/TiffWriterTest.cpp b/Source/Test/TiffWriterTest.cpp index 2a3455a..26b4728 100644 --- a/Source/Test/TiffWriterTest.cpp +++ b/Source/Test/TiffWriterTest.cpp @@ -13,7 +13,7 @@ namespace fs = std::filesystem; // ----------------------------------------------------------------------------- TEST_CASE("ebsdlib::TiffWriterTest::WriteColorImage_RGB", "[EbsdLib][TiffWriterTest]") { - std::string outputPath = UnitTest::TestTempDir + "TiffWriterTest_RGB.tif"; + std::string outputPath = ebsdlib::unit_test::TestTempDir + "TiffWriterTest_RGB.tif"; int32_t width = 4; int32_t height = 4; @@ -41,7 +41,7 @@ TEST_CASE("ebsdlib::TiffWriterTest::WriteColorImage_RGB", "[EbsdLib][TiffWriterT // ----------------------------------------------------------------------------- TEST_CASE("ebsdlib::TiffWriterTest::WriteColorImage_RGBA", "[EbsdLib][TiffWriterTest]") { - std::string outputPath = UnitTest::TestTempDir + "TiffWriterTest_RGBA.tif"; + std::string outputPath = ebsdlib::unit_test::TestTempDir + "TiffWriterTest_RGBA.tif"; int32_t width = 4; int32_t height = 4; @@ -70,7 +70,7 @@ TEST_CASE("ebsdlib::TiffWriterTest::WriteColorImage_RGBA", "[EbsdLib][TiffWriter // ----------------------------------------------------------------------------- TEST_CASE("ebsdlib::TiffWriterTest::WriteGrayScaleImage", "[EbsdLib][TiffWriterTest]") { - std::string outputPath = UnitTest::TestTempDir + "TiffWriterTest_Gray.tif"; + std::string outputPath = ebsdlib::unit_test::TestTempDir + "TiffWriterTest_Gray.tif"; int32_t width = 4; int32_t height = 4; diff --git a/Source/Test/UnitTestCommon.cpp b/Source/Test/UnitTestCommon.cpp new file mode 100644 index 0000000..d178856 --- /dev/null +++ b/Source/Test/UnitTestCommon.cpp @@ -0,0 +1,266 @@ +#include "UnitTestCommon.hpp" + +#include + +#include +#include +#include + +namespace ebsdlib::unit_test +{ + +using uint64 = uint64_t; + +TestFileSentinel::TestFileSentinel(std::string testFilesDir, std::string inputArchiveName, std::string expectedTopLevelOutput, bool decompressFiles, bool removeTemp) +: m_TestFilesDir(std::move(testFilesDir)) +, m_InputArchiveName(std::move(inputArchiveName)) +, m_ExpectedTopLevelOutput(std::move(expectedTopLevelOutput)) +, m_Decompress(decompressFiles) +, m_RemoveTemp(removeTemp) +{ + if(m_Decompress) + { + const auto errorCode = decompress(); + if(errorCode) + { + std::cout << "std::error_code.value(): " << errorCode.value() << std::endl; + std::cout << "std::error_code.message(): " << errorCode.message() << std::endl; + // REQUIRE(errorCode.value() == 0); + } + } +} + +TestFileSentinel::~TestFileSentinel() +{ + if(m_RemoveTemp) + { + std::error_code errorCode; + std::filesystem::remove_all(fmt::format("{}/{}", m_TestFilesDir, m_ExpectedTopLevelOutput), errorCode); + if(errorCode) + { + std::cout << "Removing decompressed data failed: " << errorCode.message() << std::endl; + } + } +} + + +namespace +{ +// Parse an octal field from a tar header, returning 0 on empty/null fields +uint64 parseOctal(const char* data, size_t length) +{ + uint64 value = 0; + for(size_t i = 0; i < length; i++) + { + if(data[i] == '\0' || data[i] == ' ') + { + break; + } + value = value * 8 + static_cast(data[i] - '0'); + } + return value; +} + +// Check if a 512-byte tar header block is all zeros (end-of-archive marker) +bool isZeroBlock(const std::array& block) +{ + for(char c : block) + { + if(c != '\0') + { + return false; + } + } + return true; +} + +// Validate the tar header checksum (offset 148, 8 bytes octal). +// The checksum is the unsigned sum of all 512 header bytes, treating +// the 8-byte checksum field itself as spaces (0x20). +bool validateChecksum(const std::array& header) +{ + uint64 stored = parseOctal(header.data() + 148, 8); + uint64 computed = 0; + for(size_t i = 0; i < 512; i++) + { + if(i >= 148 && i < 156) + { + computed += ' '; + } + else + { + computed += static_cast(header[i]); + } + } + return computed == stored; +} +} // namespace + +std::error_code TestFileSentinel::decompress() +{ + const std::string archivePath = fmt::format("{}/{}", m_TestFilesDir, m_InputArchiveName); + + gzFile gz = gzopen(archivePath.c_str(), "rb"); + if(gz == nullptr) + { + std::cout << "Failed to open archive: " << archivePath << std::endl; + return std::make_error_code(std::errc::no_such_file_or_directory); + } + + constexpr size_t k_BlockSize = 512; + std::array header{}; + std::string gnuLongName; + + while(true) + { + { + int bytesRead = gzread(gz, header.data(), k_BlockSize); + if(bytesRead == 0) + { + break; // EOF + } + if(bytesRead < 0 || bytesRead != k_BlockSize) + { + std::cout << "Failed to read tar header from: " << archivePath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + } + + // Two consecutive zero blocks mark end of archive + if(isZeroBlock(header)) + { + break; + } + + // Validate tar header checksum + if(!validateChecksum(header)) + { + std::cout << "Invalid tar header checksum in: " << archivePath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + + // Parse tar header fields + // offset 345, 155 bytes: prefix; offset 0, 100 bytes: name + std::string prefix(header.data() + 345, strnlen(header.data() + 345, 155)); + std::string name(header.data(), strnlen(header.data(), 100)); + std::string entryPath = prefix.empty() ? name : (prefix + "/" + name); + + // If a GNU long name was read from a previous 'L' entry, use it instead + if(!gnuLongName.empty()) + { + entryPath = std::move(gnuLongName); + gnuLongName.clear(); + } + + uint64 fileSize = parseOctal(header.data() + 124, 12); + char typeFlag = header[156]; + + // Handle GNU long name extension (typeflag 'L'): the data blocks contain + // the long filename for the next entry + if(typeFlag == 'L') + { + uint64 blocks = (fileSize + k_BlockSize - 1) / k_BlockSize; + std::string longName; + longName.reserve(fileSize); + std::array dataBuf{}; + for(uint64 i = 0; i < blocks; i++) + { + int bytesRead = gzread(gz, dataBuf.data(), k_BlockSize); + if(bytesRead <= 0 || static_cast(bytesRead) != k_BlockSize) + { + std::cout << "Unexpected end of archive reading GNU long name in: " << archivePath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + uint64 useful = std::min(fileSize - longName.size(), static_cast(k_BlockSize)); + longName.append(dataBuf.data(), useful); + } + // Remove trailing null if present + if(!longName.empty() && longName.back() == '\0') + { + longName.pop_back(); + } + gnuLongName = std::move(longName); + continue; + } + + // Handle GNU long link name extension (typeflag 'K'): skip data blocks + if(typeFlag == 'K') + { + uint64 blocks = (fileSize + k_BlockSize - 1) / k_BlockSize; + std::array dataBuf{}; + for(uint64 i = 0; i < blocks; i++) + { + int bytesRead = gzread(gz, dataBuf.data(), k_BlockSize); + if(bytesRead <= 0 || static_cast(bytesRead) != k_BlockSize) + { + std::cout << "Unexpected end of archive reading GNU long link in: " << archivePath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + } + continue; + } + + std::string fullPath = fmt::format("{}/{}", m_TestFilesDir, entryPath); + + // typeFlag: '5' = directory, '0' or '\0' = regular file, '2' = symlink + if(typeFlag == '5') + { + std::filesystem::create_directories(fullPath); + } + else if(typeFlag == '0' || typeFlag == '\0') + { + // Ensure parent directory exists + std::filesystem::path filePath(fullPath); + std::filesystem::create_directories(filePath.parent_path()); + + std::ofstream outFile(fullPath, std::ios::binary); + if(!outFile) + { + std::cout << "Failed to create file: " << fullPath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + + uint64 remaining = fileSize; + std::array dataBuf{}; + while(remaining > 0) + { + int bytesRead = gzread(gz, dataBuf.data(), k_BlockSize); + if(bytesRead <= 0 || static_cast(bytesRead) != k_BlockSize) + { + std::cout << "Unexpected end of archive reading: " << entryPath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + uint64 writeSize = std::min(remaining, static_cast(k_BlockSize)); + outFile.write(dataBuf.data(), static_cast(writeSize)); + remaining -= writeSize; + } + } + else + { + // For other types (symlinks, etc.), skip the data blocks + uint64 blocks = (fileSize + k_BlockSize - 1) / k_BlockSize; + for(uint64 i = 0; i < blocks; i++) + { + int bytesRead = gzread(gz, header.data(), k_BlockSize); + if(bytesRead <= 0 || static_cast(bytesRead) != k_BlockSize) + { + std::cout << "Unexpected end of archive skipping data for: " << entryPath << std::endl; + gzclose(gz); + return std::make_error_code(std::errc::io_error); + } + } + } + } + + gzclose(gz); + return {}; +} + + +} diff --git a/Source/Test/UnitTestCommon.hpp b/Source/Test/UnitTestCommon.hpp new file mode 100644 index 0000000..a25dbb0 --- /dev/null +++ b/Source/Test/UnitTestCommon.hpp @@ -0,0 +1,69 @@ + +#include + +#include + +#include +#include +#include +#include + +namespace ebsdlib::unit_test +{ +using usize = size_t; +inline constexpr float EPSILON = 0.0001; + +// template +// std::string ComputeMD5Hash(const std::vector& outputDataArray) +// { +// const T* dataPtr = outputDataArray.data(); +// usize arraySize = outputDataArray.size(); +// MD5 md5; +// md5.update(reinterpret_cast(dataPtr), arraySize * sizeof(T)); +// md5.finalize(); +// return md5.hexdigest(); +// } + +/** + * @brief This class will decompress a tar.gz file using the locally installed copy of cmake and when + * then class goes out of scope the extracted contents will be deleted from disk. + */ +class TestFileSentinel +{ +public: + /** + * @brief Construct a File Sentinel object that will decompress on construction and remove the + * contents on destruction. + * + * @param testFilesDir The directory where the archive is located + * @param inputArchiveName The full name of the archive. The location is assumed to be in the TestFiles directory + * @param expectedTopLevelOutput The name of the decompressed folder or file. WARNING: This assumes + * that only a single file or single directory are part of the archive. In the case of a directory, the + * directory itself can have as many subdirectories as needed. + * @param decompressFiles Decompress the archive + * @param removeTemp delete files that were decompressed + */ + TestFileSentinel(std::string testFilesDir, std::string inputArchiveName, std::string expectedTopLevelOutput, bool decompressFiles = true, bool removeTemp = true); + + ~TestFileSentinel(); + + TestFileSentinel(const TestFileSentinel&) = delete; // Copy Constructor Not Implemented + TestFileSentinel(TestFileSentinel&&) = delete; // Move Constructor Not Implemented + TestFileSentinel& operator=(const TestFileSentinel&) = delete; // Copy Assignment Not Implemented + TestFileSentinel& operator=(TestFileSentinel&&) = delete; // Move Assignment Not Implemented + + /** + * @brief Does the actual decompression of the archive. + * @return + */ + std::error_code decompress(); + +private: + std::string m_TestFilesDir; + std::string m_InputArchiveName; + std::string m_ExpectedTopLevelOutput; + bool m_Decompress; + bool m_RemoveTemp; +}; + +} diff --git a/cmake/FetchDataFile.cmake.in b/cmake/FetchDataFile.cmake.in new file mode 100644 index 0000000..c349c87 --- /dev/null +++ b/cmake/FetchDataFile.cmake.in @@ -0,0 +1,56 @@ + +# -------------------------------------------------------------------------------------------------- +# STARTING @ARGS_ARCHIVE_NAME@ +# Download, Decompress, and possibly copy data archive +# message(STATUS "[DATA DOWNLOAD] @DATA_ARCHIVE_WEB_SITE@@ARGS_ARCHIVE_NAME@") +# message(STATUS "CMAKE_CONFIG: ${CMAKE_CONFIG}") +# -------------------------------------------------------------------------------------------------- +#message(STATUS "[@FETCH_FILE_INDEX@] @ARGS_ARCHIVE_NAME@ Download Starting") +file(APPEND "${LOG_FILE}" "[@FETCH_FILE_INDEX@] @DATA_ARCHIVE_WEB_SITE@@ARGS_ARCHIVE_NAME@ Download Starting\n") + +string(TIMESTAMP time_stamp_start %s) +file(DOWNLOAD @DATA_ARCHIVE_WEB_SITE@@ARGS_ARCHIVE_NAME@ + "@ARGS_EBSDLIB_DATA_DIR@/TestFiles/@ARGS_ARCHIVE_NAME@" + EXPECTED_HASH SHA512=@ARGS_SHA512@ + # SHOW_PROGRESS + STATUS result + ) +string(TIMESTAMP time_stamp_end %s) +list(GET result 1 status) +string(REPLACE "\"" "" status "${status}") +file(APPEND "${LOG_FILE}" " Status: ${status}\n") + +if("${status}" STREQUAL "No error") + math(EXPR time_diff "${time_stamp_end} - ${time_stamp_start}" OUTPUT_FORMAT DECIMAL) # value is set to "1000" + file(SIZE "@ARGS_EBSDLIB_DATA_DIR@/TestFiles/@ARGS_ARCHIVE_NAME@" file_size) + if(NOT "${time_diff}" STREQUAL "0") + math(EXPR bandwidth "${file_size} / ${time_diff}" OUTPUT_FORMAT DECIMAL) # value is set to "1000" + message(STATUS "[@FETCH_FILE_INDEX@] @DATA_ARCHIVE_WEB_SITE@@ARGS_ARCHIVE_NAME@ Download Complete: ${bandwidth} bytes/sec") + file(APPEND "${LOG_FILE}" "[@FETCH_FILE_INDEX@] @ARGS_ARCHIVE_NAME@ Download Complete: ${bandwidth} bytes/sec\n") + else() + message(STATUS "[@FETCH_FILE_INDEX@] @DATA_ARCHIVE_WEB_SITE@@ARGS_ARCHIVE_NAME@ Download Complete") + file(APPEND "${LOG_FILE}" "[@FETCH_FILE_INDEX@] @ARGS_ARCHIVE_NAME@ Download Complete\n") + endif() +endif() +# message(STATUS " status: '${status}'") + +# -------------------------------------------------------------------------------------------------- +# Oddly, if the status comes back as "No Error", that actually means that something got downloaded +# Assuming the last command was successfull, if the developer wanted the data copied to the +# build folder. +# ARGS_COPY_DATA=@ARGS_COPY_DATA@ +# DATA_DEST_DIR=@DATA_DEST_DIR@ +# -------------------------------------------------------------------------------------------------- +if(@ARGS_COPY_DATA@) + get_filename_component(archive_base_name "@ARGS_ARCHIVE_NAME@" NAME) + message(STATUS "[DATA EXTRACT/COPY] Decompressing @ARGS_EBSDLIB_DATA_DIR@/TestFiles/@ARGS_ARCHIVE_NAME@") + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf "@ARGS_EBSDLIB_DATA_DIR@/TestFiles/@ARGS_ARCHIVE_NAME@" + WORKING_DIRECTORY "@ARGS_EBSDLIB_DATA_DIR@/TestFiles" + RESULT_VARIABLE result + OUTPUT_VARIABLE output + ERROR_VARIABLE error + ) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_directory_if_different + "@ARGS_EBSDLIB_DATA_DIR@/TestFiles/@ARCHIVE_BASE_NAME@" + "@DATA_DEST_DIR@/@ARCHIVE_BASE_NAME@") +endif() diff --git a/cmake/Utility.cmake b/cmake/Utility.cmake index fbe032d..5e71320 100644 --- a/cmake/Utility.cmake +++ b/cmake/Utility.cmake @@ -39,14 +39,14 @@ endfunction() #------------------------------------------------------------------------------ # #------------------------------------------------------------------------------ -function(simplnx_enable_warnings) +function(EbsdLibProj_enable_warnings) set(optionsArgs) set(oneValueArgs TARGET) set(multiValueArgs) cmake_parse_arguments(ARG "${optionsArgs}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) if(NOT TARGET ${ARG_TARGET}) - message(FATAL_ERROR "simplnx_enable_warnings must be called with the argument TARGET set to a valid target") + message(FATAL_ERROR "EbsdLibProj_enable_warnings must be called with the argument TARGET set to a valid target") endif() if(MSVC) @@ -105,21 +105,21 @@ endfunction() include(FetchContent) include(ExternalProject) -function(download_test_data) +function(ebsdlib_download_test_data) set(optionsArgs INSTALL COPY_DATA) - set(oneValueArgs DREAM3D_DATA_DIR ARCHIVE_NAME SHA512) + set(oneValueArgs EBSDLIB_DATA_DIR ARCHIVE_NAME SHA512) set(multiValueArgs FILES) cmake_parse_arguments(ARGS "${optionsArgs}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) - if(NOT SIMPLNX_DOWNLOAD_TEST_FILES) + if(NOT EBSDLIB_DOWNLOAD_TEST_FILES) return() endif() get_property(FETCH_FILE_PATH GLOBAL PROPERTY FETCH_FILE_PATH) get_filename_component(archive_base_name ${ARGS_ARCHIVE_NAME} NAME_WE) - file(TO_CMAKE_PATH "${simplnx_BINARY_DIR}/TestFiles" test_files_dir) - file(TO_CMAKE_PATH "${ARGS_DREAM3D_DATA_DIR}" ARGS_DREAM3D_DATA_DIR) + file(TO_CMAKE_PATH "${EbsdLibProj_BINARY_DIR}/TestFiles" test_files_dir) + file(TO_CMAKE_PATH "${ARGS_EBSDLIB_DATA_DIR}" ARGS_EBSDLIB_DATA_DIR) #---------------------------------------------------------------------------- # Create the custom CMake File for this archive file #---------------------------------------------------------------------------- @@ -146,7 +146,7 @@ function(download_test_data) # This section configures the bit of CMake code for the specific data file # that is being downloaded #---------------------------------------------------------------------------- - configure_file(${simplnx_SOURCE_DIR}/cmake/FetchDataFile.cmake.in + configure_file(${EbsdLibProj_SOURCE_DIR}/cmake/FetchDataFile.cmake.in ${fetch_data_file} @ONLY ) @@ -184,13 +184,13 @@ endfunction() #------------------------------------------------------------------------------ function(create_data_copy_rules) set(optionsArgs) - set(oneValueArgs DREAM3D_DATA_DIR) + set(oneValueArgs EBSDLIB_DATA_DIR) set(multiValueArgs FILES) cmake_parse_arguments(ARGS "${optionsArgs}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) - message(STATUS "DREAM3D_DATA_DIR: ${ARGS_DREAM3D_DATA_DIR}") + message(STATUS "EBSDLIB_DATA_DIR: ${ARGS_EBSDLIB_DATA_DIR}") # If the data directory does not exist then bail out now. - if(NOT EXISTS "${ARGS_DREAM3D_DATA_DIR}") + if(NOT EXISTS "${ARGS_EBSDLIB_DATA_DIR}") message(STATUS "DREAM3D_Data directory does not exist. Not creating copy and install rules.") return() endif() @@ -203,28 +203,28 @@ function(create_data_copy_rules) endif() set(DATA_DEST_DIR "${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/${CX_CONFIG_DIR}/Data/") - if(EXISTS "${ARGS_DREAM3D_DATA_DIR}/Data") + if(EXISTS "${ARGS_EBSDLIB_DATA_DIR}/Data") add_custom_target(DataFolderCopy ALL - COMMAND ${CMAKE_COMMAND} -E copy_directory ${ARGS_DREAM3D_DATA_DIR}/Data ${DATA_DEST_DIR} + COMMAND ${CMAKE_COMMAND} -E copy_directory ${ARGS_EBSDLIB_DATA_DIR}/Data ${DATA_DEST_DIR} COMMENT "Copying Data Folder into Binary Directory" COMMAND_EXPAND_LISTS VERBATIM ) set_target_properties(DataFolderCopy PROPERTIES FOLDER ZZ_COPY_FILES) - set(DREAM3D_DATA_DIRECTORIES - ${ARGS_DREAM3D_DATA_DIR}/Data/Image - ${ARGS_DREAM3D_DATA_DIR}/Data/Models + set(EBSDLIB_DATA_DIRECTORIES + ${ARGS_EBSDLIB_DATA_DIR}/Data/Image + ${ARGS_EBSDLIB_DATA_DIR}/Data/Models ) - set(SIMPLNX_DATA_INSTALL_DIR "Data") + set(EbsdLibProj_DATA_INSTALL_DIR "Data") # NOTE: If we are creating an Anaconda install the install directory WILL be different - foreach(data_dir ${DREAM3D_DATA_DIRECTORIES}) + foreach(data_dir ${EBSDLIB_DATA_DIRECTORIES}) if(EXISTS ${data_dir}) install(DIRECTORY ${data_dir} - DESTINATION ${SIMPLNX_DATA_INSTALL_DIR} + DESTINATION ${EbsdLibProj_DATA_INSTALL_DIR} COMPONENT Applications ) endif() @@ -478,11 +478,11 @@ function(AddPythonTest) set(multiValueArgs PYTHONPATH) cmake_parse_arguments(ARGS "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) # message(STATUS "ARGS_FILE:${ARGS_FILE}") - if(SIMPLNX_BUILD_PYTHON) + if(EbsdLibProj_BUILD_PYTHON) if(WIN32) - set(test_driver_file ${simplnx_SOURCE_DIR}/wrapping/python/testing/anaconda_test.bat) + set(test_driver_file ${EbsdLibProj_SOURCE_DIR}/wrapping/python/testing/anaconda_test.bat) else() - set(test_driver_file ${simplnx_SOURCE_DIR}/wrapping/python/testing/anaconda_test.sh) + set(test_driver_file ${EbsdLibProj_SOURCE_DIR}/wrapping/python/testing/anaconda_test.sh) endif() add_test(NAME ${ARGS_NAME} From afb2935ce80e5fabcb006127943a225394abb368 Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Thu, 2 Apr 2026 19:56:20 -0400 Subject: [PATCH 7/8] TEST: DirectionalStats + Avg Orientation Testing Implemented Signed-off-by: Michael Jackson --- Source/Test/CMakeLists.txt | 3 +-- Source/Test/DirectionalStatsTest.cpp | 6 ++---- Source/Test/UnitTestCommon.cpp | 4 +--- Source/Test/UnitTestCommon.hpp | 2 +- 4 files changed, 5 insertions(+), 10 deletions(-) diff --git a/Source/Test/CMakeLists.txt b/Source/Test/CMakeLists.txt index b44f70c..aee45ea 100644 --- a/Source/Test/CMakeLists.txt +++ b/Source/Test/CMakeLists.txt @@ -76,9 +76,8 @@ if(EBSDLIB_DOWNLOAD_TEST_FILES) file(MAKE_DIRECTORY "${EBSDLIB_DATA_DIR}/TestFiles/") endif() - ebsdlib_download_test_data(EBSDLIB_DATA_DIR ${EBSDLIB_DATA_DIR} ARCHIVE_NAME Laue_Orientation_Clusters_v5.tar.gz SHA512 1be0876dbb77e8ca032b371b16c3f642bbfcbac78adb7b3dfb0ad14ec43ec170cf793dab61873b27974a7aa0e0200d27fca07cd51f6620d23dbcc0c7134f60e6) + ebsdlib_download_test_data(EBSDLIB_DATA_DIR ${EBSDLIB_DATA_DIR} ARCHIVE_NAME Laue_Orientation_Clusters_v6.tar.gz SHA512 f327d3d2a86d539b3c1f3fc755d8f5741d8eb68aab45fc1ab54d9e5db48643903f9a37898366203e6eb2e7585ce57c6e186cca2107acb1a53318b813345cb10a) - endif() diff --git a/Source/Test/DirectionalStatsTest.cpp b/Source/Test/DirectionalStatsTest.cpp index 0fde29a..a1f886b 100644 --- a/Source/Test/DirectionalStatsTest.cpp +++ b/Source/Test/DirectionalStatsTest.cpp @@ -121,8 +121,7 @@ void TestDistribution(const std::string& phaseName, LaueOps::Pointer op, const s QuatD refMu = QuatD(refMuhat[sampleId * 4 + 1], refMuhat[sampleId * 4 + 2], refMuhat[sampleId * 4 + 3], refMuhat[sampleId * 4]).normalize(); double refKappa = refKappahat[sampleId]; - std::printf(" %s group %zu: kappa EbsdLib=%12.6f EMsoft=%12.6f muW EbsdLib=%10.7f EMsoft=%10.7f\n", - distributionType.c_str(), sampleId, kappahat, refKappa, muhat.w(), refMu.w()); + std::printf(" %s group %zu: kappa EbsdLib=%12.6f EMsoft=%12.6f muW EbsdLib=%10.7f EMsoft=%10.7f\n", distributionType.c_str(), sampleId, kappahat, refKappa, muhat.w(), refMu.w()); REQUIRE(muhat.w() == Approx(refMu.w()).margin(1e-6)); REQUIRE(muhat.x() == Approx(refMu.x()).margin(1e-6)); @@ -134,7 +133,7 @@ void TestDistribution(const std::string& phaseName, LaueOps::Pointer op, const s TEST_CASE("DirectionalStatsTest:AverageOrientation", "[DirectionalStatsTest]") { - const ebsdlib::unit_test::TestFileSentinel testDataSentinel(ebsdlib::unit_test::k_TestFilesDir, "Laue_Orientation_Clusters_v6.tar.gz", "Laue_Orientation_Clusters_v6", false, false); + const ebsdlib::unit_test::TestFileSentinel testDataSentinel(ebsdlib::unit_test::k_TestFilesDir, "Laue_Orientation_Clusters_v6.tar.gz", "Laue_Orientation_Clusters_v6", true, true); std::vector ops = LaueOps::GetAllOrientationOps(); std::set tested; @@ -475,4 +474,3 @@ TEST_CASE("DirectionalStatsTest:Watson_FromTXT", "[DirectionalStatsTest]") std::printf(" kappa : %20.16f\n", kappahat); std::printf(" eq. deg. : %20.16f\n", eqDeg); } - diff --git a/Source/Test/UnitTestCommon.cpp b/Source/Test/UnitTestCommon.cpp index d178856..89df190 100644 --- a/Source/Test/UnitTestCommon.cpp +++ b/Source/Test/UnitTestCommon.cpp @@ -43,7 +43,6 @@ TestFileSentinel::~TestFileSentinel() } } - namespace { // Parse an octal field from a tar header, returning 0 on empty/null fields @@ -262,5 +261,4 @@ std::error_code TestFileSentinel::decompress() return {}; } - -} +} // namespace ebsdlib::unit_test diff --git a/Source/Test/UnitTestCommon.hpp b/Source/Test/UnitTestCommon.hpp index a25dbb0..630a527 100644 --- a/Source/Test/UnitTestCommon.hpp +++ b/Source/Test/UnitTestCommon.hpp @@ -66,4 +66,4 @@ class TestFileSentinel bool m_RemoveTemp; }; -} +} // namespace ebsdlib::unit_test From 6536567fd38d55fe8773c1ce9a64cd395e495acb Mon Sep 17 00:00:00 2001 From: Michael Jackson Date: Thu, 2 Apr 2026 22:58:22 -0400 Subject: [PATCH 8/8] VER: Update EbsdLib version to 2.3.0 Signed-off-by: Michael Jackson --- CMakeLists.txt | 2 +- Source/Test/CMakeLists.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index a800552..f129585 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -37,7 +37,7 @@ option(EbsdLib_BUILD_H5SUPPORT "Build H5Support Library" OFF) # set project's name -project(EbsdLibProj VERSION 2.2.0) +project(EbsdLibProj VERSION 2.3.0) # Request C++17 standard, using new CMake variables. diff --git a/Source/Test/CMakeLists.txt b/Source/Test/CMakeLists.txt index aee45ea..aee0e9f 100644 --- a/Source/Test/CMakeLists.txt +++ b/Source/Test/CMakeLists.txt @@ -77,7 +77,7 @@ if(EBSDLIB_DOWNLOAD_TEST_FILES) endif() ebsdlib_download_test_data(EBSDLIB_DATA_DIR ${EBSDLIB_DATA_DIR} ARCHIVE_NAME Laue_Orientation_Clusters_v6.tar.gz SHA512 f327d3d2a86d539b3c1f3fc755d8f5741d8eb68aab45fc1ab54d9e5db48643903f9a37898366203e6eb2e7585ce57c6e186cca2107acb1a53318b813345cb10a) - + endif()