From c83cf5ee81c58e082382019e5d2b6168c32bd125 Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Sat, 11 Oct 2025 14:53:41 +0200 Subject: [PATCH 1/9] Robust memory leak check and fix (#93) --- CHANGELOG.md | 4 + CMakeLists.txt | 9 ++ cmake/LeakSanitizer_suppressions.txt | 11 ++ include/material_models/GBDiffusion.h | 2 +- include/material_models/J2Plasticity.h | 6 +- include/material_models/PseudoPlastic.h | 2 +- include/reader.h | 6 ++ include/setup.h | 2 +- include/solver.h | 49 ++++++--- include/solverCG.h | 22 +++- include/solverFP.h | 4 +- src/reader.cpp | 136 +++--------------------- 12 files changed, 112 insertions(+), 141 deletions(-) create mode 100644 cmake/LeakSanitizer_suppressions.txt diff --git a/CHANGELOG.md b/CHANGELOG.md index a48bdee..930c004 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,9 @@ # FANS Changelog +## latest + +- Fix some memory leaks [#93](https://github.com/DataAnalyticsEngineering/FANS/pull/93) + ## v0.4.3 - Introduce a Pixi dev environment [#89](https://github.com/DataAnalyticsEngineering/FANS/pull/89) diff --git a/CMakeLists.txt b/CMakeLists.txt index febef17..3bb03dc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -20,6 +20,15 @@ set(CMAKE_CXX_EXTENSIONS OFF) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -O3") set(CMAKE_PREFIX_PATH $ENV{CMAKE_PREFIX_PATH}) +# Memory leak detection with AddressSanitizer and LeakSanitizer +option(FANS_ENABLE_SANITIZERS "Enable AddressSanitizer and LeakSanitizer for memory leak detection" OFF) +if (FANS_ENABLE_SANITIZERS) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address,leak -fno-omit-frame-pointer -g") + set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fsanitize=address,leak") + set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -fsanitize=address,leak") + message(STATUS "Memory sanitizers enabled: AddressSanitizer and LeakSanitizer") +endif() + # IPO if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.9") cmake_policy(SET CMP0069 NEW) diff --git a/cmake/LeakSanitizer_suppressions.txt b/cmake/LeakSanitizer_suppressions.txt new file mode 100644 index 0000000..fe0b254 --- /dev/null +++ b/cmake/LeakSanitizer_suppressions.txt @@ -0,0 +1,11 @@ +# Minimal LSAN suppression file to expose FANS code memory leaks + +# OpenMPI initialization - essential for MPI programs +leak:libopen-rte.so* +leak:libmpi.so* + +# hwloc topology detection - essential for parallel programs +leak:libhwloc.so* + +# AddressSanitizer itself - not application bugs +leak:libasan.so* diff --git a/include/material_models/GBDiffusion.h b/include/material_models/GBDiffusion.h index e52ebaf..44c3e85 100644 --- a/include/material_models/GBDiffusion.h +++ b/include/material_models/GBDiffusion.h @@ -177,7 +177,7 @@ class GBDiffusion : public ThermalModel, public LinearModel<1> { for (int i = 0; i < solver.world_size; ++i) { if (i == solver.world_rank) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/GBnormals", reader.ms_datasetname, load_idx, time_idx); + sprintf(name, "%s/load%i/time_step%i/GBnormals", solver.dataset_name, load_idx, time_idx); reader.WriteSlab(GBnormals_field, 3, resultsFileName, name); } MPI_Barrier(MPI_COMM_WORLD); diff --git a/include/material_models/J2Plasticity.h b/include/material_models/J2Plasticity.h index adb4979..eb8d4dc 100644 --- a/include/material_models/J2Plasticity.h +++ b/include/material_models/J2Plasticity.h @@ -255,7 +255,7 @@ inline void J2Plasticity::postprocess(Solver<3> &solver, Reader &reader, const c for (int i = 0; i < solver.world_size; ++i) { if (i == solver.world_rank) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/plastic_strain", reader.ms_datasetname, load_idx, time_idx); + sprintf(name, "%s/load%i/time_step%i/plastic_strain", solver.dataset_name, load_idx, time_idx); reader.WriteSlab(mean_plastic_strain.data(), n_str, resultsFileName, name); } MPI_Barrier(MPI_COMM_WORLD); @@ -266,7 +266,7 @@ inline void J2Plasticity::postprocess(Solver<3> &solver, Reader &reader, const c for (int i = 0; i < solver.world_size; ++i) { if (i == solver.world_rank) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/isotropic_hardening_variable", reader.ms_datasetname, load_idx, time_idx); + sprintf(name, "%s/load%i/time_step%i/isotropic_hardening_variable", solver.dataset_name, load_idx, time_idx); reader.WriteSlab(mean_isotropic_hardening_variable.data(), 1, resultsFileName, name); } MPI_Barrier(MPI_COMM_WORLD); @@ -277,7 +277,7 @@ inline void J2Plasticity::postprocess(Solver<3> &solver, Reader &reader, const c for (int i = 0; i < solver.world_size; ++i) { if (i == solver.world_rank) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/kinematic_hardening_variable", reader.ms_datasetname, load_idx, time_idx); + sprintf(name, "%s/load%i/time_step%i/kinematic_hardening_variable", solver.dataset_name, load_idx, time_idx); reader.WriteSlab(mean_kinematic_hardening_variable.data(), n_str, resultsFileName, name); } MPI_Barrier(MPI_COMM_WORLD); diff --git a/include/material_models/PseudoPlastic.h b/include/material_models/PseudoPlastic.h index 15e085a..dd27606 100644 --- a/include/material_models/PseudoPlastic.h +++ b/include/material_models/PseudoPlastic.h @@ -58,7 +58,7 @@ class PseudoPlastic : public MechModel { for (int i = 0; i < solver.world_size; ++i) { if (i == solver.world_rank) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/plastic_flag", reader.ms_datasetname, load_idx, time_idx); + sprintf(name, "%s/load%i/time_step%i/plastic_flag", solver.dataset_name, load_idx, time_idx); reader.WriteSlab(element_plastic_flag.data(), 1, resultsFileName, name); } MPI_Barrier(MPI_COMM_WORLD); diff --git a/include/reader.h b/include/reader.h index 738c6d3..569f0d6 100644 --- a/include/reader.h +++ b/include/reader.h @@ -11,6 +11,12 @@ using namespace std; class Reader { public: + // Default constructor + Reader(); + + // Destructor to free allocated memory + ~Reader(); + // contents of input file: char ms_filename[4096]; // Name of Micro-structure hdf5 file char ms_datasetname[4096]; // Absolute path of Micro-structure in hdf5 file diff --git a/include/setup.h b/include/setup.h index da8aeb8..f8fd9d9 100644 --- a/include/setup.h +++ b/include/setup.h @@ -54,7 +54,7 @@ Matmodel<3> *createMatmodel(const Reader &reader) } template -Solver *createSolver(const Reader &reader, Matmodel *matmodel) +Solver *createSolver(Reader &reader, Matmodel *matmodel) { if (reader.method == "fp") { return new SolverFP(reader, matmodel); diff --git a/include/solver.h b/include/solver.h index 8197206..a15db7a 100644 --- a/include/solver.h +++ b/include/solver.h @@ -8,10 +8,10 @@ typedef Map, Unaligned, OuterStride<>> RealArray template class Solver : private MixedBCController { public: - Solver(Reader reader, Matmodel *matmodel); - virtual ~Solver() = default; + Solver(Reader &reader, Matmodel *matmodel); + virtual ~Solver(); - Reader reader; + Reader &reader; const int world_rank; const int world_size; @@ -51,7 +51,7 @@ class Solver : private MixedBCController { template void compute_residual(RealArray &r_matrix, RealArray &u_matrix); - void postprocess(Reader reader, const char resultsFileName[], int load_idx, int time_idx); //!< Computes Strain and stress + void postprocess(Reader &reader, const char resultsFileName[], int load_idx, int time_idx); //!< Computes Strain and stress void convolution(); double compute_error(RealArray &r); @@ -63,6 +63,8 @@ class Solver : private MixedBCController { MatrixXd homogenized_tangent; MatrixXd get_homogenized_tangent(double pert_param); + char dataset_name[5096]; // Dataset name for postprocessing results + void enableMixedBC(const MixedBC &mbc, size_t step) { this->activate(*this, mbc, step); @@ -87,7 +89,7 @@ class Solver : private MixedBCController { }; template -Solver::Solver(Reader reader, Matmodel *mat) +Solver::Solver(Reader &reader, Matmodel *mat) : reader(reader), matmodel(mat), world_rank(reader.world_rank), @@ -177,6 +179,9 @@ Solver::Solver(Reader reader, Matmodel *mat) if (world_rank == 0) { printf("# Complete; Time for construction of Fundamental Solution(s): %f seconds\n", double(tot_time) / CLOCKS_PER_SEC); } + + // Set dataset name as member variable of the Solver class + sprintf(dataset_name, "%s_results/%s", reader.ms_datasetname, reader.results_prefix); } template @@ -416,7 +421,7 @@ double Solver::compute_error(RealArray &r) } template -void Solver::postprocess(Reader reader, const char resultsFileName[], int load_idx, int time_idx) +void Solver::postprocess(Reader &reader, const char resultsFileName[], int load_idx, int time_idx) { int n_str = matmodel->n_str; VectorXd strain = VectorXd::Zero(local_n0 * n_y * n_z * n_str); @@ -524,15 +529,11 @@ void Solver::postprocess(Reader reader, const char resultsFileName[], i } } - // Concatenate reader.ms_datasetname and reader.results_prefix into reader.ms_datasetname - strcat(reader.ms_datasetname, "_results/"); - strcat(reader.ms_datasetname, reader.results_prefix); - // Write results to results h5 file auto writeData = [&](const char *resultName, const char *resultPrefix, auto *data, hsize_t *dims, int ndims) { if (std::find(reader.resultsToWrite.begin(), reader.resultsToWrite.end(), resultName) != reader.resultsToWrite.end()) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/%s", reader.ms_datasetname, load_idx, time_idx, resultPrefix); + sprintf(name, "%s/load%i/time_step%i/%s", dataset_name, load_idx, time_idx, resultPrefix); reader.WriteData(data, resultsFileName, name, dims, ndims); } }; @@ -540,7 +541,7 @@ void Solver::postprocess(Reader reader, const char resultsFileName[], i auto writeSlab = [&](const char *resultName, const char *resultPrefix, auto *data, int size) { if (std::find(reader.resultsToWrite.begin(), reader.resultsToWrite.end(), resultName) != reader.resultsToWrite.end()) { char name[5096]; - sprintf(name, "%s/load%i/time_step%i/%s", reader.ms_datasetname, load_idx, time_idx, resultPrefix); + sprintf(name, "%s/load%i/time_step%i/%s", dataset_name, load_idx, time_idx, resultPrefix); reader.WriteSlab(data, size, resultsFileName, name); } }; @@ -572,6 +573,7 @@ void Solver::postprocess(Reader reader, const char resultsFileName[], i } MPI_Barrier(MPI_COMM_WORLD); } + matmodel->postprocess(*this, reader, resultsFileName, load_idx, time_idx); // Compute homogenized tangent @@ -656,4 +658,27 @@ MatrixXd Solver::get_homogenized_tangent(double pert_param) return homogenized_tangent; } +template +Solver::~Solver() +{ + if (v_r) { + fftw_free(v_r); + v_r = nullptr; + } + if (v_u) { + fftw_free(v_u); + v_u = nullptr; + } + if (buffer_padding) { + fftw_free(buffer_padding); + buffer_padding = nullptr; + } + if (planfft) { + fftw_destroy_plan(planfft); + } + if (planifft) { + fftw_destroy_plan(planifft); + } +} + #endif diff --git a/include/solverCG.h b/include/solverCG.h index e9c4b03..5a0d176 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -14,7 +14,8 @@ class SolverCG : public Solver { using Solver::v_u_real; using Solver::v_r_real; - SolverCG(Reader reader, Matmodel *matmodel); + SolverCG(Reader &reader, Matmodel *matmodel); + virtual ~SolverCG(); double *s; double *d; @@ -32,7 +33,7 @@ class SolverCG : public Solver { }; template -SolverCG::SolverCG(Reader reader, Matmodel *mat) +SolverCG::SolverCG(Reader &reader, Matmodel *mat) : Solver(reader, mat), s(fftw_alloc_real(reader.alloc_local * 2)), @@ -144,4 +145,21 @@ void SolverCG::LineSearchSecant() if (this->world_rank == 0) printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_new, err); } + +template +SolverCG::~SolverCG() +{ + if (s) { + fftw_free(s); + s = nullptr; + } + if (rnew) { + fftw_free(rnew); + rnew = nullptr; + } + if (d) { + fftw_free(d); + d = nullptr; + } +} #endif diff --git a/include/solverFP.h b/include/solverFP.h index 297721d..ce87dc5 100644 --- a/include/solverFP.h +++ b/include/solverFP.h @@ -14,7 +14,7 @@ class SolverFP : public Solver { using Solver::v_u_real; using Solver::v_r_real; - SolverFP(Reader reader, Matmodel *matmodel); + SolverFP(Reader &reader, Matmodel *matmodel); void internalSolve(); @@ -23,7 +23,7 @@ class SolverFP : public Solver { }; template -SolverFP::SolverFP(Reader reader, Matmodel *matmodel) +SolverFP::SolverFP(Reader &reader, Matmodel *matmodel) : Solver(reader, matmodel) { this->CreateFFTWPlans(this->v_r, (fftw_complex *) this->v_r, this->v_r); diff --git a/src/reader.cpp b/src/reader.cpp index 758e709..8613193 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -386,122 +386,20 @@ void Reader ::ReadMS(int hm) this->ComputeVolumeFractions(); } -// The code above is based on this example: Hyperslab_by_row.c - -// /* -// * This example writes data to the HDF5 file by rows. -// * Number of processes is assumed to be 1 or multiples of 2 (up to 8) -// */ - -// #include "hdf5.h" -// #include "stdlib.h" - -// #define H5FILE_NAME "SDS_row.h5" -// #define DATASETNAME "IntArray" -// #define NX 8 /* dataset dimensions */ -// #define NY 5 -// #define RANK 2 - -// int -// main (int argc, char **argv) -// { -// /* -// * HDF5 APIs definitions -// */ -// hid_t file_id, dset_id; /* file and dataset identifiers */ -// hid_t filespace, memspace; /* file and memory dataspace identifiers */ -// hsize_t dimsf[2]; /* dataset dimensions */ -// int *data; /* pointer to data buffer to write */ -// hsize_t count[2]; /* hyperslab selection parameters */ -// hsize_t offset[2]; -// hid_t plist_id; /* property list identifier */ -// int i; -// herr_t status; - -// /* -// * MPI variables -// */ -// int mpi_size, mpi_rank; -// MPI_Comm comm = MPI_COMM_WORLD; -// MPI_Info info = MPI_INFO_NULL; - -// /* -// * Initialize MPI -// */ -// MPI_Init(&argc, &argv); -// MPI_Comm_size(comm, &mpi_size); -// MPI_Comm_rank(comm, &mpi_rank); - -// /* -// * Set up file access property list with parallel I/O access -// */ -// plist_id = H5Pcreate(H5P_FILE_ACCESS); -// H5Pset_fapl_mpio(plist_id, comm, info); - -// /* -// * Create a new file collectively and release property list identifier. -// */ -// file_id = H5Fcreate(H5FILE_NAME, H5F_ACC_TRUNC, H5P_DEFAULT, plist_id); -// H5Pclose(plist_id); - -// /* -// * Create the dataspace for the dataset. -// */ -// dimsf[0] = NX; -// dimsf[1] = NY; -// filespace = H5Screate_simple(RANK, dimsf, NULL); - -// /* -// * Create the dataset with default properties and close filespace. -// */ -// dset_id = H5Dcreate(file_id, DATASETNAME, H5T_NATIVE_INT, filespace, -// H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); -// H5Sclose(filespace); - -// /* -// * Each process defines dataset in memory and writes it to the hyperslab -// * in the file. -// */ -// count[0] = dimsf[0]/mpi_size; -// count[1] = dimsf[1]; -// offset[0] = mpi_rank * count[0]; -// offset[1] = 0; -// memspace = H5Screate_simple(RANK, count, NULL); - -// /* -// * Select hyperslab in the file. -// */ -// filespace = H5Dget_space(dset_id); -// H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offset, NULL, count, NULL); - -// /* -// * Initialize data buffer -// */ -// data = (int *) malloc(sizeof(int)*count[0]*count[1]); -// for (i=0; i < count[0]*count[1]; i++) { -// data[i] = mpi_rank + 10; -// } - -// /* -// * Create property list for collective dataset write. -// */ -// plist_id = H5Pcreate(H5P_DATASET_XFER); -// H5Pset_dxpl_mpio(plist_id, H5FD_MPIO_COLLECTIVE); - -// status = H5Dwrite(dset_id, H5T_NATIVE_INT, memspace, filespace, -// plist_id, data); -// free(data); - -// /* -// * Close/release resources. -// */ -// H5Dclose(dset_id); -// H5Sclose(filespace); -// H5Sclose(memspace); -// H5Pclose(plist_id); -// H5Fclose(file_id); - -// MPI_Finalize(); - -// return 0; -// } +// Default constructor +Reader::Reader() + : ms(nullptr) +{ + // Initialize string members + ms_filename[0] = '\0'; + ms_datasetname[0] = '\0'; + results_prefix[0] = '\0'; +} + +Reader::~Reader() +{ + if (ms) { + FANS_free(ms); + ms = nullptr; + } +} From 75532fb3974d6fba662c7148ea37eed2d8e24fc7 Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Tue, 14 Oct 2025 22:45:46 +0200 Subject: [PATCH 2/9] Finite strain mechanics in FANS (#95) --- .gitignore | 2 + CHANGELOG.md | 1 + CMakeLists.txt | 3 + FANS_Dashboard/FANS_Dashboard.ipynb | 2 +- README.md | 24 +- include/LargeStrainMechModel.h | 227 ++++++++++++++++++ .../material_models/CompressibleNeoHookean.h | 112 +++++++++ include/material_models/GBDiffusion.h | 6 +- include/material_models/J2Plasticity.h | 24 +- include/material_models/LinearElastic.h | 8 +- include/material_models/LinearThermal.h | 4 +- include/material_models/PseudoPlastic.h | 16 +- .../material_models/SaintVenantKirchhoff.h | 66 +++++ include/matmodel.h | 63 +++-- include/mixedBCs.h | 32 ++- include/reader.h | 4 +- include/setup.h | 36 ++- include/solver.h | 111 +++++---- include/solverCG.h | 50 ++-- include/solverFP.h | 32 +-- pyfans/micro.cpp | 4 +- pyfans/micro.hpp | 6 +- src/main.cpp | 14 +- src/reader.cpp | 27 ++- test/CMakeLists.txt | 2 + test/README.md | 2 + .../test_CompressibleNeoHookean.json | 54 +++++ test/input_files/test_MixedBCs.json | 26 +- .../test_MixedBCs_LargeStrain.json | 58 +++++ test/pytest/conftest.py | 3 + test/pytest/test_loading_to_strain_average.py | 14 +- test/run_tests.sh | 4 + 32 files changed, 814 insertions(+), 223 deletions(-) create mode 100644 include/LargeStrainMechModel.h create mode 100644 include/material_models/CompressibleNeoHookean.h create mode 100644 include/material_models/SaintVenantKirchhoff.h create mode 100644 test/input_files/test_CompressibleNeoHookean.json create mode 100644 test/input_files/test_MixedBCs_LargeStrain.json diff --git a/.gitignore b/.gitignore index 3c49bcc..adf2c61 100644 --- a/.gitignore +++ b/.gitignore @@ -206,6 +206,8 @@ test/input_files/**/*.json !test_PseudoPlastic.json !test_J2Plasticity.json !test_MixedBCs.json +!test_CompressibleNeoHookean.json +!test_MixedBCs_LargeStrain.json # pixi environments .pixi diff --git a/CHANGELOG.md b/CHANGELOG.md index 930c004..63f5ec2 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Introduce finite strain support along with Saint-Venant Kirchhoff, compressible Neohookean hyperelastic models [#95](https://github.com/DataAnalyticsEngineering/FANS/pull/95) - Fix some memory leaks [#93](https://github.com/DataAnalyticsEngineering/FANS/pull/93) ## v0.4.3 diff --git a/CMakeLists.txt b/CMakeLists.txt index 3bb03dc..e568022 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -164,6 +164,9 @@ set_property(TARGET FANS_FANS PROPERTY PUBLIC_HEADER include/material_models/LinearElastic.h include/material_models/PseudoPlastic.h include/material_models/J2Plasticity.h + + include/material_models/SaintVenantKirchhoff.h + include/material_models/CompressibleNeoHookean.h ) # version.h is generated and added to the build include directory diff --git a/FANS_Dashboard/FANS_Dashboard.ipynb b/FANS_Dashboard/FANS_Dashboard.ipynb index 471f279..db9ed98 100644 --- a/FANS_Dashboard/FANS_Dashboard.ipynb +++ b/FANS_Dashboard/FANS_Dashboard.ipynb @@ -53,7 +53,7 @@ "import numpy as np\n", "from fans_dashboard.core.utils import *\n", "from fans_dashboard.core.postprocessing import compute_rank2tensor_measures\n", - "from fans_dashboard.plotting.h52xdmf import write_xdmf\n", + "from MSUtils.general.h52xdmf import write_xdmf\n", "from fans_dashboard.plotting.plotting import plot_subplots" ] }, diff --git a/README.md b/README.md index 7cd47c0..affb61c 100644 --- a/README.md +++ b/README.md @@ -175,7 +175,9 @@ FANS requires a JSON input file specifying the problem parameters. Example input ### Problem Type and Material Model ```json +"problem_type": "mechanical", "matmodel": "LinearElasticIsotropic", +"strain_type": "small", "material_properties": { "bulk_modulus": [62.5000, 222.222], "shear_modulus": [28.8462, 166.6667] @@ -185,15 +187,18 @@ FANS requires a JSON input file specifying the problem parameters. Example input - `problem_type`: This defines the type of physical problem you are solving. Common options include `thermal` problems and `mechanical` problems. - `matmodel`: This specifies the material model to be used in the simulation. Examples include - - `LinearThermalIsotropic` for linear isotropic conductive material model - - `LinearThermalTriclinic` for linear triclinic conductive material model - - `GBDiffusion` for diffusion model with transversely isotropic grain boundary and isotropic bulk for polycrystalline materials + - `LinearThermalIsotropic` for linear isotropic conductive material model. + - `LinearThermalTriclinic` for linear triclinic conductive material model. + - `GBDiffusion` for diffusion model with transversely isotropic grain boundary and isotropic bulk for polycrystalline materials. - - `LinearElasticIsotropic` for linear isotropic elastic material model - - `LinearElasticTriclinic` for linear triclinic elastic material model - - `PseudoPlasticLinearHardening` / `PseudoPlasticNonLinearHardening` for plasticity mimicking model with linear/nonlinear hardening + - `LinearElasticIsotropic` for linear isotropic elastic material model. + - `LinearElasticTriclinic` for linear triclinic elastic material model. + - `PseudoPlasticLinearHardening` / `PseudoPlasticNonLinearHardening` for plasticity mimicking model with linear/nonlinear hardening. - `J2ViscoPlastic_LinearIsotropicHardening` / `J2ViscoPlastic_NonLinearIsotropicHardening` for rate-independent / dependent J2 plasticity model with kinematic and linear/nonlinear isotropic hardening. + - `SaintVenantKirchhoff` for the hyperelastic Saint Venant-Kirchhoff material model. + - `CompressibleNeoHookean` for the compressible Neo-Hookean material model. +- `strain_type`: This indicates whether the problem is formulated using infinitesimal (`small`) strain or finite (`large`) strain theory. - `material_properties`: This provides the necessary material parameters for the chosen material model. For thermal problems, you might specify `conductivity`, while mechanical problems might require `bulk_modulus`, `shear_modulus`, and more properties for advanced material models. These properties can be defined as arrays to represent multiple phases within the microstructure. ### Solver Settings @@ -234,9 +239,10 @@ FANS requires a JSON input file specifying the problem parameters. Example input ], ``` -- `macroscale_loading`: This defines the external loading applied to the microstructure. It is an array of arrays, where each sub-array represents a loading condition applied to the system. The format of the loading array depends on the problem type: -- For `thermal` problems, the array typically has 3 components, representing the temperature gradients in the $x$, $y$, and $z$ directions. -- For `mechanical` problems, the array must have 6 components, corresponding to the components of the strain tensor in Mandel notation (e.g., $[\varepsilon_{11}, \varepsilon_{22}, \varepsilon_{33}, \sqrt{2}\varepsilon_{12}, \sqrt{2}\varepsilon_{13}, \sqrt{2}\varepsilon_{23}]$). +- `macroscale_loading`: This defines the external loading applied to the microstructure. It is an array of arrays, where each sub-array represents a load path applied to the system. The format of the load path depends on the problem type: + - For `thermal` problems, the array typically has 3 components, representing the temperature gradients in the $x$, $y$, and $z$ directions. + - For `small` strain `mechanical` problems, the array must have 6 components, corresponding to the components of the strain tensor in Mandel notation (e.g., $[\varepsilon_{11}, \varepsilon_{22}, \varepsilon_{33}, \sqrt{2}\varepsilon_{12}, \sqrt{2}\varepsilon_{13}, \sqrt{2}\varepsilon_{23}]$). + - For `large` strain `mechanical` problems, the array must have 9 components, corresponding to the deformation gradient tensor components (e.g., $[F_{11}, F_{12}, F_{13}, F_{21}, F_{22}, F_{23}, F_{31}, F_{32}, F_{33}]$). In the case of path/time-dependent loading, as shown, for example, in plasticity problems, the `macroscale_loading` array can include multiple steps with corresponding loading conditions. diff --git a/include/LargeStrainMechModel.h b/include/LargeStrainMechModel.h new file mode 100644 index 0000000..818cb9f --- /dev/null +++ b/include/LargeStrainMechModel.h @@ -0,0 +1,227 @@ +#ifndef LARGESTRAINMECHMODEL_H +#define LARGESTRAINMECHMODEL_H + +#include "matmodel.h" + +/** + * @brief Base class for large strain mechanical material models + * This class provides the kinematic framework for finite deformation mechanics. + * Derived classes only need to implement the constitutive response (S from E). + */ +class LargeStrainMechModel : public Matmodel<3, 9> { + public: + LargeStrainMechModel(vector l_e) + : Matmodel(l_e) + { + Construct_B(); + } + + protected: + // ============================================================================ + // Kinematic helper functions + // ============================================================================ + + /** + * @brief Extract deformation gradient from eps vector at Gauss point + * @param i Index in eps array (should be n_str * gauss_point) + * @return 3×3 deformation gradient matrix F + */ + inline Matrix3d extract_F(int i) const + { + Matrix3d F; + F << eps(i), eps(i + 1), eps(i + 2), + eps(i + 3), eps(i + 4), eps(i + 5), + eps(i + 6), eps(i + 7), eps(i + 8); + return F; + } + /** + * @brief Store 1st Piola-Kirchhoff stress in sigma array + * @param i Index in sigma array (should be n_str * gauss_point) + * @param P 3×3 1st Piola-Kirchhoff stress tensor + */ + inline void store_P(int i, const Matrix3d &P) + { + sigma(i) = P(0, 0); + sigma(i + 1) = P(0, 1); + sigma(i + 2) = P(0, 2); + sigma(i + 3) = P(1, 0); + sigma(i + 4) = P(1, 1); + sigma(i + 5) = P(1, 2); + sigma(i + 6) = P(2, 0); + sigma(i + 7) = P(2, 1); + sigma(i + 8) = P(2, 2); + } + + inline Matrix3d compute_C(const Matrix3d &F) const + { + return F.transpose() * F; // C = F^T F + } + inline Matrix3d compute_E(const Matrix3d &C) const + { + return 0.5 * (C - Matrix3d::Identity()); // E = 0.5 * (C - I) + } + inline Matrix3d compute_E_from_F(const Matrix3d &F) const + { + return compute_E(compute_C(F)); // E = 0.5 * (F^T F - I) + } + inline Matrix3d push_forward(const Matrix3d &F, const Matrix3d &S) const + { + return F * S; // P = F S + } + + // ============================================================================ + // Virtual functions for derived material models to implement + // ============================================================================ + + /** + * @brief Compute 2nd Piola-Kirchhoff stress and material tangent C = dS/dE from deformation gradient + * + * This is the core constitutive function that derived classes must implement. + * It should compute S based on the material's constitutive law. + * @param F Deformation gradient (3×3) + * @param mat_index Material index + * @param element_idx Element index + * @return 2nd Piola-Kirchhoff stress S (symmetric 3×3) + * @return the 6×6 material tangent C = dS/dE in Mandel notation: Ordering: (11, 22, 33, sqrt(2)·12, sqrt(2)·13, sqrt(2)·23) + */ + virtual Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) = 0; + virtual Matrix compute_material_tangent(const Matrix3d &F, int mat_index) = 0; + + /** + * @brief Convert material tangent C (dS/dE) to spatial tangent A (dP/dF) + * + * Computes the spatial tangent dP/dF from the material tangent dS/dE. + * + * The full expression is: + * dP_iJ/dF_kL = δ_ik S_LJ + F_iM * dS_MJ/dE_PQ * dE_PQ/dF_kL + * where: + * dE_PQ/dF_kL = 0.5 * (F_kP δ_QL + F_kQ δ_PL) + * + * @param F Deformation gradient (3×3) + * @param S 2nd Piola-Kirchhoff stress (3×3 symmetric) + * @param C_mandel Material tangent dS/dE in Mandel notation (6×6) + * @return Spatial tangent A = dP/dF in full notation (9×9) + */ + inline Matrix compute_spatial_tangent(const Matrix3d &F, + const Matrix3d &S, + const Matrix &C_mandel) const + { + Matrix A = Matrix::Zero(); + + // Mandel to tensor index mapping + int mandel_to_ij[6][2] = {{0, 0}, {1, 1}, {2, 2}, {0, 1}, {0, 2}, {1, 2}}; + + // Compute A_iJkL = dP_iJ/dF_kL + for (int i = 0; i < 3; ++i) { + for (int J = 0; J < 3; ++J) { + int row = 3 * i + J; // Index for P_iJ + + for (int k = 0; k < 3; ++k) { + for (int L = 0; L < 3; ++L) { + int col = 3 * k + L; // Index for F_kL + + // First term: δ_ik S_LJ + if (i == k) { + A(row, col) += S(L, J); + } + + // Second term: F_iM * C_MJPQ * dE_PQ/dF_kL + for (int M = 0; M < 3; ++M) { + // Find MJ in Mandel notation + int MJ_mandel = -1; + for (int idx = 0; idx < 6; ++idx) { + if ((mandel_to_ij[idx][0] == M && mandel_to_ij[idx][1] == J) || + (mandel_to_ij[idx][0] == J && mandel_to_ij[idx][1] == M)) { + MJ_mandel = idx; + break; + } + } + if (MJ_mandel < 0) + continue; + + for (int P = 0; P < 3; ++P) { + for (int Q = P; Q < 3; ++Q) { // Q >= P due to symmetry + // Find PQ in Mandel notation + int PQ_mandel = -1; + for (int idx = 0; idx < 6; ++idx) { + if ((mandel_to_ij[idx][0] == P && mandel_to_ij[idx][1] == Q) || + (mandel_to_ij[idx][0] == Q && mandel_to_ij[idx][1] == P)) { + PQ_mandel = idx; + break; + } + } + if (PQ_mandel < 0) + continue; + + // Get C_MJPQ and account for Mandel factors + double C_val = C_mandel(MJ_mandel, PQ_mandel); + if (MJ_mandel >= 3) + C_val /= sqrt(2.0); + if (PQ_mandel >= 3) + C_val /= sqrt(2.0); + + // Compute dE_PQ/dF_kL = 0.5 * (F_kP δ_QL + F_kQ δ_PL) + double dE_dF = 0.0; + if (Q == L) + dE_dF += 0.5 * F(k, P); + if (P == L) + dE_dF += 0.5 * F(k, Q); + + A(row, col) += F(i, M) * C_val * dE_dF; + } + } + } + } + } + } + } + + return A; + } + + // ============================================================================ + // Standard interface implementation + // ============================================================================ + + /** + * @brief Compute B matrix for deformation gradient (9×24) + * Returns B_F matrix that relates nodal displacements to F components: + */ + Matrix Compute_B(const double x, const double y, const double z) override; + + /** + * @brief Compute stress at Gauss point (implements base class interface) + * This function: + * 1. Extracts F from eps + * 2. Calls compute_S(F) - material model implements this + * 3. Computes P = F S + * 4. Stores P in sigma + */ + void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override final + { + Matrix3d F = extract_F(i); // Extract deformation gradient + Matrix3d S = compute_S(F, mat_index, element_idx); // Material model computes 2nd PK stress from F + Matrix3d P = push_forward(F, S); // Push forward to 1st PK stress + store_P(i, P); // Store in sigma array + } +}; + +inline Matrix LargeStrainMechModel::Compute_B(const double x, const double y, const double z) +{ + Matrix B_F = Matrix::Zero(); + Matrix dN = Matmodel<3, 9>::Compute_basic_B(x, y, z); + + for (int i = 0; i < 3; ++i) { // Displacement component + for (int J = 0; J < 3; ++J) { // Material coordinate derivative + int row = 3 * i + J; // Row-major: F_iJ + for (int node = 0; node < 8; ++node) { + int col = 3 * node + i; // Column: DOF for u_i at node + B_F(row, col) = dN(J, node); + } + } + } + + return B_F; +} + +#endif // LARGESTRAINMECHMODEL_H diff --git a/include/material_models/CompressibleNeoHookean.h b/include/material_models/CompressibleNeoHookean.h new file mode 100644 index 0000000..f4bd7bb --- /dev/null +++ b/include/material_models/CompressibleNeoHookean.h @@ -0,0 +1,112 @@ +#ifndef COMPRESSIBLENEOHOOKEAN_H +#define COMPRESSIBLENEOHOOKEAN_H + +#include "LargeStrainMechModel.h" + +/** + * @brief Compressible Neo-Hookean hyperelastic material model + * + * Constitutive law: S = lambda log(J) C^{-1} + mu (I - C^{-1}) + * where: + * C = F^T F is the right Cauchy-Green tensor + * J = det(F) is the Jacobian + */ +class CompressibleNeoHookean : public LargeStrainMechModel { + public: + CompressibleNeoHookean(vector l_e, json materialProperties) + : LargeStrainMechModel(l_e) + { + try { + bulk_modulus = materialProperties["bulk_modulus"].get>(); + shear_modulus = materialProperties["shear_modulus"].get>(); + } catch (json::exception &e) { + throw std::runtime_error("Error reading CompressibleNeoHookean material properties: " + string(e.what())); + } + n_mat = bulk_modulus.size(); + lambda.resize(n_mat); + mu.resize(n_mat); + + for (int i = 0; i < n_mat; ++i) { + mu[i] = shear_modulus[i]; + lambda[i] = bulk_modulus[i] - (2.0 / 3.0) * mu[i]; + } + + // Compute reference tangent at F=I + kapparef_mat = Matrix::Zero(); + for (int mat_idx = 0; mat_idx < n_mat; ++mat_idx) { + Matrix3d F_identity = Matrix3d::Identity(); + Matrix3d S = compute_S(F_identity, mat_idx, 0); + Matrix C_mandel = compute_material_tangent(F_identity, mat_idx); + Matrix A = compute_spatial_tangent(F_identity, S, C_mandel); + kapparef_mat += A; + } + kapparef_mat /= static_cast(n_mat); + } + + Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) override + { + Matrix3d C = compute_C(F); + double J = F.determinant(); + + if (J <= 0.0) { + throw std::runtime_error("Negative Jacobian determinant in CompressibleNeoHookean!"); + } + + double logJ = log(J); + Matrix3d C_inv = C.inverse(); + + return lambda[mat_index] * logJ * C_inv + mu[mat_index] * (Matrix3d::Identity() - C_inv); + } + + Matrix compute_material_tangent(const Matrix3d &F, int mat_index) override + { + Matrix3d C = compute_C(F); + double J = F.determinant(); + + if (J <= 0.0) { + throw std::runtime_error("Negative Jacobian determinant in CompressibleNeoHookean!"); + } + + double logJ = log(J); + Matrix3d C_inv = C.inverse(); + + Matrix C_inv_mandel; + C_inv_mandel << C_inv(0, 0), C_inv(1, 1), C_inv(2, 2), + sqrt(2.0) * C_inv(0, 1), sqrt(2.0) * C_inv(0, 2), sqrt(2.0) * C_inv(1, 2); + + // PP1 = C_inv X C_inv (dyadic product in Mandel notation) + Matrix PP1 = C_inv_mandel * C_inv_mandel.transpose(); + + // PP2 = symmetric product of C_inv in Mandel notation + // PP2_IJKL = C_inv_IK C_inv_JL + C_inv_IL C_inv_JK + Matrix PP2 = Matrix::Zero(); + int mandel_to_ij[6][2] = {{0, 0}, {1, 1}, {2, 2}, {0, 1}, {0, 2}, {1, 2}}; + double idx_fac[6] = {1.0, 1.0, 1.0, sqrt(2.0), sqrt(2.0), sqrt(2.0)}; + + for (int i = 0; i < 6; ++i) { + int I = mandel_to_ij[i][0]; + int J = mandel_to_ij[i][1]; + for (int j = 0; j < 6; ++j) { + int K = mandel_to_ij[j][0]; + int L = mandel_to_ij[j][1]; + + PP2(i, j) = C_inv(I, K) * C_inv(J, L) + C_inv(I, L) * C_inv(J, K); + PP2(i, j) *= idx_fac[i] * idx_fac[j]; + } + } + + // Material tangent: C = lambda PP1 + (mu - lambda log(J)) PP2 + Matrix C_tangent = lambda[mat_index] * PP1 + + (mu[mat_index] - lambda[mat_index] * logJ) * PP2; + + return C_tangent; + } + + private: + vector lambda; + vector mu; + vector bulk_modulus; + vector shear_modulus; +}; + +#endif // COMPRESSIBLENEOHOOKEAN_H diff --git a/include/material_models/GBDiffusion.h b/include/material_models/GBDiffusion.h index 44c3e85..d35875a 100644 --- a/include/material_models/GBDiffusion.h +++ b/include/material_models/GBDiffusion.h @@ -13,7 +13,7 @@ * The grain boundaries are characterized by their normal vectors and can have different * diffusion properties parallel and perpendicular to the boundary plane. * - * The model extends both ThermalModel and LinearModel<1> to provide a linear diffusion + * The model extends both ThermalModel and LinearModel<1, 3> to provide a linear diffusion * formulation that can be used in a thermal-like solver in FANS. * * @details The model: @@ -42,7 +42,7 @@ * "D_perp": [...] // Array of length (num_crystals + num_GB elements), but D_perp is only used for GBs (num_crystals to num_crystals + num_GB) * } */ -class GBDiffusion : public ThermalModel, public LinearModel<1> { +class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { public: GBDiffusion(Reader &reader) : ThermalModel(reader.l_e) @@ -161,7 +161,7 @@ class GBDiffusion : public ThermalModel, public LinearModel<1> { } } - void postprocess(Solver<1> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override + void postprocess(Solver<1, 3> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override { // Write GBnormals to HDF5 file if requested if (find(reader.resultsToWrite.begin(), reader.resultsToWrite.end(), "GBnormals") != reader.resultsToWrite.end()) { diff --git a/include/material_models/J2Plasticity.h b/include/material_models/J2Plasticity.h index eb8d4dc..2950e4b 100644 --- a/include/material_models/J2Plasticity.h +++ b/include/material_models/J2Plasticity.h @@ -4,10 +4,10 @@ #include "matmodel.h" #include "solver.h" -class J2Plasticity : public MechModel { +class J2Plasticity : public SmallStrainMechModel { public: J2Plasticity(vector l_e, json materialProperties) - : MechModel(l_e) + : SmallStrainMechModel(l_e) { try { bulk_modulus = materialProperties["bulk_modulus"].get>(); @@ -72,7 +72,7 @@ class J2Plasticity : public MechModel { void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override { // Elastic Predictor - eps_elastic = eps.block<6, 1>(i, 0) - plasticStrain_t[element_idx].col(i / n_str); + eps_elastic = eps.block<6, 1>(i, 0) - plasticStrain_t[element_idx].col(i / 6); treps = eps_elastic.head<3>().sum(); // Compute trial stress @@ -85,8 +85,8 @@ class J2Plasticity : public MechModel { dev.head<3>().array() -= sigma_trial_n1.head<3>().mean(); // Compute trial q and q_bar - q_trial_n1 = compute_q_trial(psi_t[element_idx](i / n_str), mat_index); - qbar_trial_n1 = -(2.0 / 3.0) * H[mat_index] * psi_bar_t[element_idx].col(i / n_str); + q_trial_n1 = compute_q_trial(psi_t[element_idx](i / 6), mat_index); + qbar_trial_n1 = -(2.0 / 3.0) * H[mat_index] * psi_bar_t[element_idx].col(i / 6); // Calculate the trial yield function dev_minus_qbar = dev - qbar_trial_n1; @@ -106,9 +106,9 @@ class J2Plasticity : public MechModel { // Update stress and internal variables sigma_trial_n1 -= gamma_n1 * 2 * shear_modulus[mat_index] * n; - plasticStrain[element_idx].col(i / n_str) = plasticStrain_t[element_idx].col(i / n_str) + gamma_n1 * n; - psi[element_idx](i / n_str) += gamma_n1 * sqrt_two_over_three; - psi_bar[element_idx].col(i / n_str) -= gamma_n1 * n; + plasticStrain[element_idx].col(i / 6) = plasticStrain_t[element_idx].col(i / 6) + gamma_n1 * n; + psi[element_idx](i / 6) += gamma_n1 * sqrt_two_over_three; + psi_bar[element_idx].col(i / 6) -= gamma_n1 * n; // Assign final stress sigma.block<6, 1>(i, 0) = sigma_trial_n1; @@ -118,7 +118,7 @@ class J2Plasticity : public MechModel { virtual double compute_q_trial(double psi_val, int mat_index) = 0; virtual double compute_gamma(double f_trial, int mat_index, int i, ptrdiff_t element_idx) = 0; - void postprocess(Solver<3> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override; + void postprocess(Solver<3, 6> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override; protected: // Material properties @@ -207,9 +207,9 @@ class J2ViscoPlastic_NonLinearIsotropicHardening : public J2Plasticity { while (gamma_inc > NR_tol && NR_iter < NR_max_iter) { g = f_trial - gamma_n1 * denominator[mat_index] - sigma_diff[mat_index] * - (-exp(-delta[mat_index] * (psi_t[element_idx](i / n_str) + sqrt_two_over_three * gamma_n1)) + exp(-delta[mat_index] * psi_t[element_idx](i / n_str))); + (-exp(-delta[mat_index] * (psi_t[element_idx](i / 6) + sqrt_two_over_three * gamma_n1)) + exp(-delta[mat_index] * psi_t[element_idx](i / 6))); dg = -denominator[mat_index] - - (2 / 3) * (sigma_inf[mat_index] - yield_stress[mat_index]) * delta[mat_index] * exp(-delta[mat_index] * (psi_t[element_idx](i / n_str) + sqrt_two_over_three * gamma_n1)); + (2 / 3) * (sigma_inf[mat_index] - yield_stress[mat_index]) * delta[mat_index] * exp(-delta[mat_index] * (psi_t[element_idx](i / 6) + sqrt_two_over_three * gamma_n1)); gamma_inc = -g / dg; gamma_n1 += gamma_inc; NR_iter++; @@ -237,7 +237,7 @@ class J2ViscoPlastic_NonLinearIsotropicHardening : public J2Plasticity { vector sigma_diff; // sqrt(2/3) * (sigma_inf - yield_stress) }; -inline void J2Plasticity::postprocess(Solver<3> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) +inline void J2Plasticity::postprocess(Solver<3, 6> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) { int n_str = 6; // The plastic strain and stress vectors have 6 components each VectorXd mean_plastic_strain = VectorXd::Zero(solver.local_n0 * solver.n_y * solver.n_z * n_str); diff --git a/include/material_models/LinearElastic.h b/include/material_models/LinearElastic.h index 94d6152..66e9053 100644 --- a/include/material_models/LinearElastic.h +++ b/include/material_models/LinearElastic.h @@ -4,10 +4,10 @@ #include "matmodel.h" #include // For Eigen's aligned_allocator -class LinearElasticIsotropic : public MechModel, public LinearModel<3> { +class LinearElasticIsotropic : public SmallStrainMechModel, public LinearModel<3, 6> { public: LinearElasticIsotropic(vector l_e, json materialProperties) - : MechModel(l_e) + : SmallStrainMechModel(l_e) { try { bulk_modulus = materialProperties["bulk_modulus"].get>(); @@ -69,12 +69,12 @@ class LinearElasticIsotropic : public MechModel, public LinearModel<3> { vector mu; }; -class LinearElasticTriclinic : public MechModel, public LinearModel<3> { +class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3, 6> { public: EIGEN_MAKE_ALIGNED_OPERATOR_NEW // Ensure proper alignment for Eigen structures LinearElasticTriclinic(vector l_e, json materialProperties) - : MechModel(l_e) + : SmallStrainMechModel(l_e) { vector C_keys = { "C_11", "C_12", "C_13", "C_14", "C_15", "C_16", diff --git a/include/material_models/LinearThermal.h b/include/material_models/LinearThermal.h index bb8fc47..8d2e6e6 100644 --- a/include/material_models/LinearThermal.h +++ b/include/material_models/LinearThermal.h @@ -4,7 +4,7 @@ #include "matmodel.h" #include // For Eigen's aligned_allocator -class LinearThermalIsotropic : public ThermalModel, public LinearModel<1> { +class LinearThermalIsotropic : public ThermalModel, public LinearModel<1, 3> { public: LinearThermalIsotropic(vector l_e, json materialProperties) : ThermalModel(l_e) @@ -45,7 +45,7 @@ class LinearThermalIsotropic : public ThermalModel, public LinearModel<1> { vector conductivity; }; -class LinearThermalTriclinic : public ThermalModel, public LinearModel<1> { +class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { public: EIGEN_MAKE_ALIGNED_OPERATOR_NEW // Ensure proper alignment for Eigen structures diff --git a/include/material_models/PseudoPlastic.h b/include/material_models/PseudoPlastic.h index dd27606..f0ec6fd 100644 --- a/include/material_models/PseudoPlastic.h +++ b/include/material_models/PseudoPlastic.h @@ -18,10 +18,10 @@ #include "matmodel.h" #include "solver.h" -class PseudoPlastic : public MechModel { +class PseudoPlastic : public SmallStrainMechModel { public: PseudoPlastic(vector l_e, json materialProperties) - : MechModel(l_e) + : SmallStrainMechModel(l_e) { try { bulk_modulus = materialProperties["bulk_modulus"].get>(); @@ -47,7 +47,7 @@ class PseudoPlastic : public MechModel { virtual void get_sigma(int i, int mat_index, ptrdiff_t element_idx) override = 0; // Pure virtual method - void postprocess(Solver<3> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override + void postprocess(Solver<3, 6> &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) override { VectorXf element_plastic_flag = VectorXf::Zero(solver.local_n0 * solver.n_y * solver.n_z); for (ptrdiff_t elem_idx = 0; elem_idx < solver.local_n0 * solver.n_y * solver.n_z; ++elem_idx) { @@ -106,13 +106,13 @@ class PseudoPlasticLinearHardening : public PseudoPlastic { buf1 = bulk_modulus[mat_index] * treps; if (norm_dev_eps <= eps_crit[mat_index]) { - buf2 = 2.0 * shear_modulus[mat_index]; - plastic_flag[element_idx](i / n_str) = mat_index; + buf2 = 2.0 * shear_modulus[mat_index]; + plastic_flag[element_idx](i / 6) = mat_index; } else { buf2 = (b * yield_stress[mat_index] + a * E_s[mat_index] * hardening_parameter[mat_index] * (norm_dev_eps - eps_crit[mat_index])) / norm_dev_eps; - plastic_flag[element_idx](i / n_str) = this->n_mat + mat_index; + plastic_flag[element_idx](i / 6) = this->n_mat + mat_index; } sigma.block<3, 1>(i, 0).setConstant(buf1); sigma.block<3, 1>(i, 0) += buf2 * dev_eps.head<3>(); @@ -160,14 +160,14 @@ class PseudoPlasticNonLinearHardening : public PseudoPlastic { sigma.block<3, 1>(i, 0) += buf2 * dev_eps.head<3>(); sigma.block<3, 1>(i + 3, 0) = buf2 * dev_eps.tail<3>(); - plastic_flag[element_idx](i / n_str) = mat_index; + plastic_flag[element_idx](i / 6) = mat_index; } else { buf2 = sqrt(2.0 / 3.0) * yield_stress[mat_index] * pow(norm_dev_eps / eps_0[mat_index], hardening_exponent[mat_index]); sigma.block<3, 1>(i, 0).setConstant(buf1); sigma.block<6, 1>(i, 0) += buf2 * dev_eps / dev_eps.norm(); - plastic_flag[element_idx](i / n_str) = this->n_mat + mat_index; + plastic_flag[element_idx](i / 6) = this->n_mat + mat_index; } } diff --git a/include/material_models/SaintVenantKirchhoff.h b/include/material_models/SaintVenantKirchhoff.h new file mode 100644 index 0000000..6c07ba1 --- /dev/null +++ b/include/material_models/SaintVenantKirchhoff.h @@ -0,0 +1,66 @@ +#ifndef SAINTVENANTKIRCHHOFF_H +#define SAINTVENANTKIRCHHOFF_H + +#include "LargeStrainMechModel.h" + +/** + * @brief Saint-Venant Kirchhoff hyperelastic material model + * + * Constitutive law: S = lambda tr(E) I + 2mu E + * where E = 0.5 * (F^T F - I) is the Green-Lagrange strain tensor + */ +class SaintVenantKirchhoff : public LargeStrainMechModel { + public: + SaintVenantKirchhoff(vector l_e, json materialProperties) + : LargeStrainMechModel(l_e) + { + try { + bulk_modulus = materialProperties["bulk_modulus"].get>(); + shear_modulus = materialProperties["shear_modulus"].get>(); + } catch (json::exception &e) { + throw std::runtime_error("Error reading SaintVenantKirchhoff material properties: " + string(e.what())); + } + n_mat = bulk_modulus.size(); + lambda.resize(n_mat); + mu.resize(n_mat); + + for (int i = 0; i < n_mat; ++i) { + mu[i] = shear_modulus[i]; + lambda[i] = bulk_modulus[i] - (2.0 / 3.0) * mu[i]; + } + + // Compute reference tangent at F=I + kapparef_mat = Matrix::Zero(); + for (int mat_idx = 0; mat_idx < n_mat; ++mat_idx) { + Matrix3d F_identity = Matrix3d::Identity(); + Matrix3d S = compute_S(F_identity, mat_idx, 0); + Matrix C_mandel = compute_material_tangent(F_identity, mat_idx); + Matrix A = compute_spatial_tangent(F_identity, S, C_mandel); + kapparef_mat += A; + } + kapparef_mat /= static_cast(n_mat); + } + + Matrix3d compute_S(const Matrix3d &F, int mat_index, ptrdiff_t element_idx) override + { + Matrix3d E = compute_E_from_F(F); + double trE = E.trace(); + return lambda[mat_index] * trE * Matrix3d::Identity() + 2.0 * mu[mat_index] * E; + } + + Matrix compute_material_tangent(const Matrix3d &F, int mat_index) override + { + Matrix C = Matrix::Zero(); + C.topLeftCorner(3, 3).setConstant(lambda[mat_index]); + C += 2.0 * mu[mat_index] * Matrix::Identity(); + return C; + } + + private: + vector lambda; + vector mu; + vector bulk_modulus; + vector shear_modulus; +}; + +#endif // SAINTVENANTKIRCHHOFF_H diff --git a/include/matmodel.h b/include/matmodel.h index c71e107..7541b54 100644 --- a/include/matmodel.h +++ b/include/matmodel.h @@ -4,24 +4,15 @@ #include "general.h" -constexpr int get_n_str(int h) -{ - switch (h) { - case 1: - return 3; - case 3: - return 6; - } -} -template +template class Solver; -template +template class Matmodel { public: EIGEN_MAKE_ALIGNED_OPERATOR_NEW // see http://eigen.tuxfamily.org/dox-devel/group__TopicStructHavingEigenMembers.html - const static int n_str = get_n_str(howmany); // length of strain and stress + static constexpr int num_str = n_str; // length of strain and stress int verbosity; //!< output verbosity int n_mat; // Number of Materials @@ -36,13 +27,13 @@ class Matmodel { void getStrainStress(double *strain, double *stress, Matrix &ue, int mat_index, ptrdiff_t element_idx); void setGradient(vector _g0); - virtual void postprocess(Solver &solver, Reader &reader, const char *resultsFileName, int load_idx, int time_idx) {} + virtual void postprocess(Solver &solver, Reader &reader, const char resultsFileName[], int load_idx, int time_idx) {}; virtual void initializeInternalVariables(ptrdiff_t num_elements, int num_gauss_points) {} virtual void updateInternalVariables() {} vector macroscale_loading; - Matrix kapparef_mat; // Reference conductivity matrix + Matrix kapparef_mat; // Reference stiffness/conductivity matrix for the fundamental solution virtual ~Matmodel() = default; @@ -57,7 +48,7 @@ class Matmodel { Matrix B; Matrix eps; - Matrix g0; //!< Macro-scale Gradient + Matrix g0; //!< Macro-scale loading Matrix sigma; Matrix res_e; @@ -68,8 +59,8 @@ class Matmodel { virtual void get_sigma(int i, int mat_index, ptrdiff_t element_idx) = 0; }; -template -Matmodel::Matmodel(vector l_e) +template +Matmodel::Matmodel(vector l_e) { l_e_x = l_e[0]; l_e_y = l_e[1]; @@ -78,8 +69,8 @@ Matmodel::Matmodel(vector l_e) v_e = l_e_x * l_e_y * l_e_z; } -template -void Matmodel::Construct_B() +template +void Matmodel::Construct_B() { const double xi_p = 0.5 + sqrt(3.) / 6.; const double xi_m = 0.5 - sqrt(3.) / 6.; @@ -94,8 +85,8 @@ void Matmodel::Construct_B() } } -template -Matrix Matmodel::Compute_basic_B(const double x, const double y, const double z) const +template +Matrix Matmodel::Compute_basic_B(const double x, const double y, const double z) const { Matrix out; out(0, 0) = -(1. - y) * (1. - z) / l_e_x; @@ -127,8 +118,8 @@ Matrix Matmodel::Compute_basic_B(const double x, const do return out; } -template -Matrix &Matmodel::element_residual(Matrix &ue, int mat_index, ptrdiff_t element_idx) +template +Matrix &Matmodel::element_residual(Matrix &ue, int mat_index, ptrdiff_t element_idx) { eps.noalias() = B * ue + g0; @@ -139,8 +130,8 @@ Matrix &Matmodel::element_residual(Matrix -void Matmodel::getStrainStress(double *strain, double *stress, Matrix &ue, int mat_index, ptrdiff_t element_idx) +template +void Matmodel::getStrainStress(double *strain, double *stress, Matrix &ue, int mat_index, ptrdiff_t element_idx) { eps.noalias() = B * ue + g0; sigma.setZero(); @@ -164,8 +155,8 @@ void Matmodel::getStrainStress(double *strain, double *stress, Matrix -void Matmodel::setGradient(vector _g0) +template +void Matmodel::setGradient(vector _g0) { macroscale_loading = _g0; for (int i = 0; i < n_str; i++) { @@ -174,8 +165,8 @@ void Matmodel::setGradient(vector _g0) } } } -template -Matrix Matmodel::Compute_Reference_ElementStiffness() +template +Matrix Matmodel::Compute_Reference_ElementStiffness() { Matrix Reference_ElementStiffness = Matrix::Zero(); Matrix tmp = Matrix::Zero(); @@ -192,7 +183,7 @@ Matrix Matmodel::Compute_Reference_El return Reference_ElementStiffness; } -class ThermalModel : public Matmodel<1> { +class ThermalModel : public Matmodel<1, 3> { public: ThermalModel(vector l_e) : Matmodel(l_e) @@ -206,12 +197,12 @@ class ThermalModel : public Matmodel<1> { inline Matrix ThermalModel::Compute_B(const double x, const double y, const double z) { - return Matmodel<1>::Compute_basic_B(x, y, z); + return Matmodel<1, 3>::Compute_basic_B(x, y, z); } -class MechModel : public Matmodel<3> { +class SmallStrainMechModel : public Matmodel<3, 6> { public: - MechModel(vector l_e) + SmallStrainMechModel(vector l_e) : Matmodel(l_e) { Construct_B(); @@ -221,10 +212,10 @@ class MechModel : public Matmodel<3> { Matrix Compute_B(const double x, const double y, const double z); }; -inline Matrix MechModel::Compute_B(const double x, const double y, const double z) +inline Matrix SmallStrainMechModel::Compute_B(const double x, const double y, const double z) { Matrix out = Matrix::Zero(); - Matrix B_tmp = Matmodel<3>::Compute_basic_B(x, y, z); + Matrix B_tmp = Matmodel<3, 6>::Compute_basic_B(x, y, z); const double sqrt_half = 7.071067811865476e-01; for (int q = 0; q < 8; q++) { @@ -243,7 +234,7 @@ inline Matrix MechModel::Compute_B(const double x, const double y return out; } -template +template class LinearModel { public: Matrix *phase_stiffness; diff --git a/include/mixedBCs.h b/include/mixedBCs.h index a616b86..eb44951 100644 --- a/include/mixedBCs.h +++ b/include/mixedBCs.h @@ -40,7 +40,7 @@ struct MixedBC { Q_F(idx_F(c), c) = 1.0; if (idx_F.size() > 0) - M = (Q_F.transpose() * C0 * Q_F).inverse(); + M = (Q_F.transpose() * C0 * Q_F).completeOrthogonalDecomposition().pseudoInverse(); else M.resize(0, 0); // pure‑strain case } @@ -184,15 +184,35 @@ struct MixedBCController { step_idx = t; mbc_local.finalize(solver.matmodel->kapparef_mat); - int n_str = solver.matmodel->n_str; - g0_vec = VectorXd::Zero(n_str); - if (mbc_local.idx_E.size()) - g0_vec += mbc_local.Q_E * mbc_local.F_E_path.row(t).transpose(); + int n_str = solver.matmodel->num_str; + + // Only initialize on the FIRST step (t=0) + if (t == 0) { + if (n_str == 9) { + // Large strain: F = I initialization + g0_vec = VectorXd::Zero(n_str); + g0_vec(0) = 1.0; // F11 = 1 + g0_vec(4) = 1.0; // F22 = 1 + g0_vec(8) = 1.0; // F33 = 1 + } else { + // Small strain: zero initialization + g0_vec = VectorXd::Zero(n_str); + } + } + + // Update ONLY the strain-controlled components from the current time step + // Stress-controlled components remain from previous converged state + if (mbc_local.idx_E.size()) { + VectorXd prescribed = mbc_local.F_E_path.row(t).transpose(); + for (int i = 0; i < mbc_local.idx_E.size(); ++i) { + g0_vec(mbc_local.idx_E(i)) = prescribed(i); + } + } vector gvec(g0_vec.data(), g0_vec.data() + n_str); solver.matmodel->setGradient(gvec); - // Do one update to set the initial strain + // Do one update to adjust stress-controlled components solver.updateMixedBC(); } }; diff --git a/include/reader.h b/include/reader.h index 569f0d6..db1d664 100644 --- a/include/reader.h +++ b/include/reader.h @@ -31,8 +31,8 @@ class Reader { string problemType; string matmodel; string method; - - vector resultsToWrite; + string strain_type; // "small" (default) or "large" + vector resultsToWrite; // contents of microstructure file: vector dims; diff --git a/include/setup.h b/include/setup.h index f8fd9d9..0062e23 100644 --- a/include/setup.h +++ b/include/setup.h @@ -5,16 +5,20 @@ #include "material_models/LinearThermal.h" #include "material_models/GBDiffusion.h" -// Mechanical models +// Small strain mechanical models #include "material_models/LinearElastic.h" #include "material_models/PseudoPlastic.h" #include "material_models/J2Plasticity.h" -template -Matmodel *createMatmodel(const Reader &reader); +// Large strain mechanical models +#include "material_models/SaintVenantKirchhoff.h" +#include "material_models/CompressibleNeoHookean.h" + +template +Matmodel *createMatmodel(const Reader &reader); template <> -Matmodel<1> *createMatmodel(const Reader &reader) +Matmodel<1, 3> *createMatmodel<1, 3>(const Reader &reader) { if (reader.matmodel == "LinearThermalIsotropic") { return new LinearThermalIsotropic(reader.l_e, reader.materialProperties); @@ -28,7 +32,7 @@ Matmodel<1> *createMatmodel(const Reader &reader) } template <> -Matmodel<3> *createMatmodel(const Reader &reader) +Matmodel<3, 6> *createMatmodel<3, 6>(const Reader &reader) { // Linear Elastic models if (reader.matmodel == "LinearElasticIsotropic") { @@ -49,17 +53,29 @@ Matmodel<3> *createMatmodel(const Reader &reader) return new J2ViscoPlastic_NonLinearIsotropicHardening(reader.l_e, reader.materialProperties); } else { - throw std::invalid_argument(reader.matmodel + " is not a valid matmodel for mechanical problem"); + throw std::invalid_argument(reader.matmodel + " is not a valid small strain material model"); + } +} + +template <> +Matmodel<3, 9> *createMatmodel<3, 9>(const Reader &reader) +{ + if (reader.matmodel == "SaintVenantKirchhoff") { + return new SaintVenantKirchhoff(reader.l_e, reader.materialProperties); + } else if (reader.matmodel == "CompressibleNeoHookean") { + return new CompressibleNeoHookean(reader.l_e, reader.materialProperties); + } else { + throw std::invalid_argument(reader.matmodel + " is not a valid large strain material model"); } } -template -Solver *createSolver(Reader &reader, Matmodel *matmodel) +template +Solver *createSolver(Reader &reader, Matmodel *matmodel) { if (reader.method == "fp") { - return new SolverFP(reader, matmodel); + return new SolverFP(reader, matmodel); } else if (reader.method == "cg") { - return new SolverCG(reader, matmodel); + return new SolverCG(reader, matmodel); } else { throw std::invalid_argument(reader.method + " is not a valid method"); } diff --git a/include/solver.h b/include/solver.h index a15db7a..61583b5 100644 --- a/include/solver.h +++ b/include/solver.h @@ -5,10 +5,10 @@ typedef Map, Unaligned, OuterStride<>> RealArray; -template +template class Solver : private MixedBCController { public: - Solver(Reader &reader, Matmodel *matmodel); + Solver(Reader &reader, Matmodel *matmodel); virtual ~Solver(); Reader &reader; @@ -24,9 +24,9 @@ class Solver : private MixedBCController { const ptrdiff_t local_n1; const ptrdiff_t local_1_start; - const int n_it; //!< Max number of FANS iterations - double TOL; //!< Tolerance on relative error norm - Matmodel *matmodel; //!< Material Model + const int n_it; //!< Max number of FANS iterations + double TOL; //!< Tolerance on relative error norm + Matmodel *matmodel; //!< Material Model unsigned short *ms; // Micro-structure double *v_r; //!< Residual vector @@ -88,8 +88,8 @@ class Solver : private MixedBCController { size_t iter; }; -template -Solver::Solver(Reader &reader, Matmodel *mat) +template +Solver::Solver(Reader &reader, Matmodel *mat) : reader(reader), matmodel(mat), world_rank(reader.world_rank), @@ -184,8 +184,8 @@ Solver::Solver(Reader &reader, Matmodel *mat) sprintf(dataset_name, "%s_results/%s", reader.ms_datasetname, reader.results_prefix); } -template -void Solver::CreateFFTWPlans(double *in, fftw_complex *transformed, double *out) +template +void Solver::CreateFFTWPlans(double *in, fftw_complex *transformed, double *out) { int rank = 3; ptrdiff_t iblock = FFTW_MPI_DEFAULT_BLOCK; @@ -207,9 +207,9 @@ void Solver::CreateFFTWPlans(double *in, fftw_complex *transformed, dou } // TODO: possibly circumvent the padding problem by accessing r as a matrix? -template +template template -void Solver::compute_residual_basic(RealArray &r_matrix, RealArray &u_matrix, F f) +void Solver::compute_residual_basic(RealArray &r_matrix, RealArray &u_matrix, F f) { double *r = r_matrix.data(); @@ -250,17 +250,17 @@ void Solver::compute_residual_basic(RealArray &r_matrix, RealArray &u_m r_matrix.block(0, 0, n_z * howmany, n_y) += b; // matrix.block(i,j,p,q); is the block of size (p,q), starting at (i,j) } -template +template template -void Solver::compute_residual(RealArray &r_matrix, RealArray &u_matrix) +void Solver::compute_residual(RealArray &r_matrix, RealArray &u_matrix) { compute_residual_basic(r_matrix, u_matrix, [&](Matrix &ue, int mat_index, ptrdiff_t element_idx) -> Matrix & { return matmodel->element_residual(ue, mat_index, element_idx); }); } -template -void Solver::solve() +template +void Solver::solve() { err_all = ArrayXd::Zero(n_it + 1); @@ -279,9 +279,9 @@ void Solver::solve() matmodel->updateInternalVariables(); } -template +template template -void Solver::iterateCubes(F f) +void Solver::iterateCubes(F f) { auto Idx = [&](int i_x, int i_y) { @@ -353,8 +353,8 @@ void Solver::iterateCubes(F f) } } -template -void Solver::convolution() +template +void Solver::convolution() { // it is important that at least one of the dimensions n_x and n_z is divisible by two (or local_n1, but that can't be guaranteed from the outside) @@ -380,8 +380,8 @@ void Solver::convolution() buftime += clock() - dtime; } -template -double Solver::compute_error(RealArray &r) +template +double Solver::compute_error(RealArray &r) { double err_local; const std::string &measure = reader.errorParameters["measure"].get(); @@ -420,10 +420,9 @@ double Solver::compute_error(RealArray &r) } } -template -void Solver::postprocess(Reader &reader, const char resultsFileName[], int load_idx, int time_idx) +template +void Solver::postprocess(Reader &reader, const char resultsFileName[], int load_idx, int time_idx) { - int n_str = matmodel->n_str; VectorXd strain = VectorXd::Zero(local_n0 * n_y * n_z * n_str); VectorXd stress = VectorXd::Zero(local_n0 * n_y * n_z * n_str); VectorXd stress_average = VectorXd::Zero(n_str); @@ -506,19 +505,41 @@ void Solver::postprocess(Reader &reader, const char resultsFileName[], for (ptrdiff_t iz = 0; iz < n_z; ++iz, ++n) { const double z = iz * dz - Lz2; if (howmany == 3) { /* ===== mechanics (vector) ===== */ - const double g11 = strain_average[0]; - const double g22 = strain_average[1]; - const double g33 = strain_average[2]; - const double g12 = strain_average[3] * rs2; - const double g13 = strain_average[4] * rs2; - const double g23 = strain_average[5] * rs2; - const double ux = g11 * x + g12 * y + g13 * z; - const double uy = g12 * x + g22 * y + g23 * z; - const double uz = g13 * x + g23 * y + g33 * z; - const ptrdiff_t b = 3 * n; - u_total[b] = v_u[b] + ux; - u_total[b + 1] = v_u[b + 1] + uy; - u_total[b + 2] = v_u[b + 2] + uz; + if constexpr (n_str == 6) { + /* Small strain: strain_average contains 6 Voigt components */ + const double g11 = strain_average[0]; + const double g22 = strain_average[1]; + const double g33 = strain_average[2]; + const double g12 = strain_average[3] * rs2; + const double g13 = strain_average[4] * rs2; + const double g23 = strain_average[5] * rs2; + const double ux = g11 * x + g12 * y + g13 * z; + const double uy = g12 * x + g22 * y + g23 * z; + const double uz = g13 * x + g23 * y + g33 * z; + const ptrdiff_t b = 3 * n; + u_total[b] = v_u[b] + ux; + u_total[b + 1] = v_u[b + 1] + uy; + u_total[b + 2] = v_u[b + 2] + uz; + } else if constexpr (n_str == 9) { + /* Large strain: strain_average contains 9 components of F */ + const double F11 = strain_average[0]; + const double F12 = strain_average[1]; + const double F13 = strain_average[2]; + const double F21 = strain_average[3]; + const double F22 = strain_average[4]; + const double F23 = strain_average[5]; + const double F31 = strain_average[6]; + const double F32 = strain_average[7]; + const double F33 = strain_average[8]; + // u = (F - I) * X + const double ux = (F11 - 1.0) * x + F12 * y + F13 * z; + const double uy = F21 * x + (F22 - 1.0) * y + F23 * z; + const double uz = F31 * x + F32 * y + (F33 - 1.0) * z; + const ptrdiff_t b = 3 * n; + u_total[b] = v_u[b] + ux; + u_total[b + 1] = v_u[b + 1] + uy; + u_total[b + 2] = v_u[b + 2] + uz; + } } else { /* ===== scalar (howmany==1) ==== */ const double g1 = strain_average[0]; const double g2 = strain_average[1]; @@ -589,11 +610,10 @@ void Solver::postprocess(Reader &reader, const char resultsFileName[], } } -template -VectorXd Solver::get_homogenized_stress() +template +VectorXd Solver::get_homogenized_stress() { - int n_str = matmodel->n_str; VectorXd strain = VectorXd::Zero(local_n0 * n_y * n_z * n_str); VectorXd stress = VectorXd::Zero(local_n0 * n_y * n_z * n_str); homogenized_stress = VectorXd::Zero(n_str); @@ -621,16 +641,15 @@ VectorXd Solver::get_homogenized_stress() return homogenized_stress; } -template -MatrixXd Solver::get_homogenized_tangent(double pert_param) +template +MatrixXd Solver::get_homogenized_tangent(double pert_param) { - int n_str = matmodel->n_str; homogenized_tangent = MatrixXd::Zero(n_str, n_str); VectorXd unperturbed_stress = get_homogenized_stress(); VectorXd perturbed_stress; vector pert_strain(n_str, 0.0); vector g0 = this->matmodel->macroscale_loading; - bool islinear = dynamic_cast *>(this->matmodel) != nullptr; + bool islinear = dynamic_cast *>(this->matmodel) != nullptr; this->reader.errorParameters["type"] = "relative"; this->TOL = max(1e-6, this->TOL); @@ -658,8 +677,8 @@ MatrixXd Solver::get_homogenized_tangent(double pert_param) return homogenized_tangent; } -template -Solver::~Solver() +template +Solver::~Solver() { if (v_r) { fftw_free(v_r); diff --git a/include/solverCG.h b/include/solverCG.h index 5a0d176..1147e87 100644 --- a/include/solverCG.h +++ b/include/solverCG.h @@ -3,18 +3,18 @@ #include "solver.h" -template -class SolverCG : public Solver { +template +class SolverCG : public Solver { public: - using Solver::n_x; - using Solver::n_y; - using Solver::n_z; - using Solver::local_n0; - using Solver::local_n1; - using Solver::v_u_real; - using Solver::v_r_real; - - SolverCG(Reader &reader, Matmodel *matmodel); + using Solver::n_x; + using Solver::n_y; + using Solver::n_z; + using Solver::local_n0; + using Solver::local_n1; + using Solver::v_u_real; + using Solver::v_r_real; + + SolverCG(Reader &reader, Matmodel *matmodel); virtual ~SolverCG(); double *s; @@ -29,12 +29,12 @@ class SolverCG : public Solver { double dotProduct(RealArray &a, RealArray &b); protected: - using Solver::iter; + using Solver::iter; }; -template -SolverCG::SolverCG(Reader &reader, Matmodel *mat) - : Solver(reader, mat), +template +SolverCG::SolverCG(Reader &reader, Matmodel *mat) + : Solver(reader, mat), s(fftw_alloc_real(reader.alloc_local * 2)), s_real(s, n_z * howmany, local_n0 * n_y, OuterStride<>((n_z + 2) * howmany)), @@ -48,8 +48,8 @@ SolverCG::SolverCG(Reader &reader, Matmodel *mat) this->CreateFFTWPlans(this->v_r, (fftw_complex *) s, s); } -template -double SolverCG::dotProduct(RealArray &a, RealArray &b) +template +double SolverCG::dotProduct(RealArray &a, RealArray &b) { double local_value = (a * b).sum(); double result; @@ -57,14 +57,14 @@ double SolverCG::dotProduct(RealArray &a, RealArray &b) return result; } -template -void SolverCG::internalSolve() +template +void SolverCG::internalSolve() { if (this->world_rank == 0) printf("\n# Start FANS - Conjugate Gradient Solver \n"); - LinearModel *linearModel = dynamic_cast *>(this->matmodel); - bool islinear = (linearModel == NULL) ? false : true; + LinearModel *linearModel = dynamic_cast *>(this->matmodel); + bool islinear = (linearModel == NULL) ? false : true; s_real.setZero(); d_real.setZero(); @@ -114,8 +114,8 @@ void SolverCG::internalSolve() printf("# Complete FANS - Conjugate Gradient Solver \n"); } -template -void SolverCG::LineSearchSecant() +template +void SolverCG::LineSearchSecant() { double err = 10.0; int MaxIter = 5; @@ -146,8 +146,8 @@ void SolverCG::LineSearchSecant() printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_new, err); } -template -SolverCG::~SolverCG() +template +SolverCG::~SolverCG() { if (s) { fftw_free(s); diff --git a/include/solverFP.h b/include/solverFP.h index ce87dc5..a01adfb 100644 --- a/include/solverFP.h +++ b/include/solverFP.h @@ -3,34 +3,34 @@ #include "solver.h" -template -class SolverFP : public Solver { +template +class SolverFP : public Solver { public: - using Solver::n_x; - using Solver::n_y; - using Solver::n_z; - using Solver::local_n0; - using Solver::local_n1; - using Solver::v_u_real; - using Solver::v_r_real; + using Solver::n_x; + using Solver::n_y; + using Solver::n_z; + using Solver::local_n0; + using Solver::local_n1; + using Solver::v_u_real; + using Solver::v_r_real; - SolverFP(Reader &reader, Matmodel *matmodel); + SolverFP(Reader &reader, Matmodel *matmodel); void internalSolve(); protected: - using Solver::iter; + using Solver::iter; }; -template -SolverFP::SolverFP(Reader &reader, Matmodel *matmodel) - : Solver(reader, matmodel) +template +SolverFP::SolverFP(Reader &reader, Matmodel *matmodel) + : Solver(reader, matmodel) { this->CreateFFTWPlans(this->v_r, (fftw_complex *) this->v_r, this->v_r); } -template -void SolverFP::internalSolve() +template +void SolverFP::internalSolve() { if (this->world_rank == 0) printf("\n# Start FANS - Fixed Point Solver \n"); diff --git a/pyfans/micro.cpp b/pyfans/micro.cpp index 71c068a..f03f9c1 100644 --- a/pyfans/micro.cpp +++ b/pyfans/micro.cpp @@ -33,8 +33,8 @@ MicroSimulation::MicroSimulation(int sim_id, char *input_file) reader.ReadInputFile(input_file); reader.ReadMS(3); - matmodel = createMatmodel<3>(reader); - solver = createSolver<3>(reader, matmodel); + matmodel = createMatmodel<3, 6>(reader); + solver = createSolver<3, 6>(reader, matmodel); } py::dict MicroSimulation::solve(py::dict macro_data, double dt) diff --git a/pyfans/micro.hpp b/pyfans/micro.hpp index 80a292f..463d22a 100644 --- a/pyfans/micro.hpp +++ b/pyfans/micro.hpp @@ -25,7 +25,7 @@ class MicroSimulation { int _sim_id; Reader reader; // Hardcoding mechanical models because these definitions need information from the input file. - Matmodel<3> *matmodel; - Solver<3> *solver; - double pert_param = 1e-6; // scalar strain perturbation parameter + Matmodel<3, 6> *matmodel; + Solver<3, 6> *solver; + double pert_param = 1e-6; // scalar strain perturbation parameter }; diff --git a/src/main.cpp b/src/main.cpp index 02307a4..678a364 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -6,14 +6,14 @@ // Version #include "version.h" -template +template void runSolver(Reader &reader, const char *output_file_basename) { reader.ReadMS(howmany); for (size_t load_path_idx = 0; load_path_idx < reader.load_cases.size(); ++load_path_idx) { - Matmodel *matmodel = createMatmodel(reader); - Solver *solver = createSolver(reader, matmodel); + Matmodel *matmodel = createMatmodel(reader); + Solver *solver = createSolver(reader, matmodel); for (size_t time_step_idx = 0; time_step_idx < reader.load_cases[load_path_idx].n_steps; ++time_step_idx) { if (reader.load_cases[load_path_idx].mixed) { @@ -49,9 +49,11 @@ int main(int argc, char *argv[]) reader.ReadInputFile(argv[1]); if (reader.problemType == "thermal") { - runSolver<1>(reader, argv[2]); - } else if (reader.problemType == "mechanical") { - runSolver<3>(reader, argv[2]); + runSolver<1, 3>(reader, argv[2]); + } else if (reader.problemType == "mechanical" && reader.strain_type == "small") { + runSolver<3, 6>(reader, argv[2]); + } else if (reader.problemType == "mechanical" && reader.strain_type == "large") { + runSolver<3, 9>(reader, argv[2]); } else { throw std::invalid_argument(reader.problemType + " is not a valid problem type"); } diff --git a/src/reader.cpp b/src/reader.cpp index 8613193..918dacf 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -90,6 +90,16 @@ void Reader ::ReadInputFile(char fn[]) matmodel = j["matmodel"].get(); method = j["method"].get(); + // Parse strain_type (optional, defaults to "small") + if (j.contains("strain_type")) { + strain_type = j["strain_type"].get(); + if (strain_type != "small" && strain_type != "large") { + throw std::invalid_argument("strain_type must be either 'small' or 'large'"); + } + } else { + strain_type = "small"; // Default to small strain + } + json j_mat = j["material_properties"]; resultsToWrite = j["results"].get>(); // Read the results_to_write field @@ -98,7 +108,15 @@ void Reader ::ReadInputFile(char fn[]) if (!ml.is_array()) throw std::runtime_error("macroscale_loading must be an array"); - const int n_str = (problemType == "thermal" ? 3 : 6); + // Determine the size of loading vector based on problem type and strain formulation + int n_str; + if (problemType == "thermal") { + n_str = 3; // Temperature gradient components + } else if (strain_type == "large") { + n_str = 9; // Deformation gradient components (F11, F12, F13, F21, F22, F23, F31, F32, F33) + } else { + n_str = 6; // Small strain components (eps11, eps22, eps33, eps12, eps13, eps23) + } for (const auto &entry : ml) { LoadCase lc; @@ -107,7 +125,9 @@ void Reader ::ReadInputFile(char fn[]) lc.g0_path = entry.get>>(); lc.n_steps = lc.g0_path.size(); if (lc.g0_path[0].size() != static_cast(n_str)) - throw std::invalid_argument("Invalid length of loading vector"); + throw std::invalid_argument("Invalid length of loading vector: expected " + + std::to_string(n_str) + " components but got " + + std::to_string(lc.g0_path[0].size())); } else { // ---------- mixed BC object ------------ lc.mixed = true; lc.mbc = MixedBC::from_json(entry, n_str); @@ -119,6 +139,7 @@ void Reader ::ReadInputFile(char fn[]) if (world_rank == 0) { printf("# microstructure file name: \t '%s'\n", ms_filename); printf("# microstructure dataset name: \t '%s'\n", ms_datasetname); + printf("# strain type: \t %s\n", strain_type.c_str()); printf( "# FANS error measure: \t %s %s error \n", errorParameters["type"].get().c_str(), @@ -388,7 +409,7 @@ void Reader ::ReadMS(int hm) // Default constructor Reader::Reader() - : ms(nullptr) + : ms(nullptr), strain_type("small") { // Initialize string members ms_filename[0] = '\0'; diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index f4d1b99..993bb85 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -18,6 +18,8 @@ set(FANS_TEST_CASES LinearThermal PseudoPlastic MixedBCs + CompressibleNeoHookean + MixedBCs_LargeStrain ) list(LENGTH FANS_TEST_CASES N_TESTS) diff --git a/test/README.md b/test/README.md index 199c75a..4c60a33 100644 --- a/test/README.md +++ b/test/README.md @@ -45,6 +45,8 @@ For a 3D microstructure image of resolution `32 x 32 x 32` with a single spheric - Small strain mechanical homogenization problem with nonlinear pseudoplasticity - `test_PseudoPlastic.json` - Small strain mechanical homogenization problem with Von-Mises plasticity - `test_J2Plasticity.json` - Small strain mechanical homogenization problem with linear pseudoplasticity and mixed stress-strain control boundary conditions - `test_MixedBCs.json` +- Large strain mechanical homogenization problem with compressible Neo-Hookean model - `test_CompressibleNeoHookean.json` +- Large strain mechanical homogenization problem and mixed stress-strain control boundary conditions - `test_MixedBCs_LargeStrain.json` Each test case has corresponding input JSON files in the `input_files/` directory. Tests can be run individually as example problems. For instance, diff --git a/test/input_files/test_CompressibleNeoHookean.json b/test/input_files/test_CompressibleNeoHookean.json new file mode 100644 index 0000000..c397b62 --- /dev/null +++ b/test/input_files/test_CompressibleNeoHookean.json @@ -0,0 +1,54 @@ +{ + "microstructure": { + "filepath": "microstructures/sphere32.h5", + "datasetname": "/sphere/32x32x32/ms", + "L": [1.0, 1.0, 1.0] + }, + + "problem_type": "mechanical", + "matmodel": "CompressibleNeoHookean", + "strain_type": "large", + "material_properties":{ + "bulk_modulus": [62.5000, 222.222], + "shear_modulus": [28.8462, 166.6667] + }, + + "method": "cg", + "error_parameters":{ + "measure": "Linfinity", + "type": "absolute", + "tolerance": 1e-10 + }, + "n_it": 100, + "macroscale_loading": [ + [ + [1.0, 0.02, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.04, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.06, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.08, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.12, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.14, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.16, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.18, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.2, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.22, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.24, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.26, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.28, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.3, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.32, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.34, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.36, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.38, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.4, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.42, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.44, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.46, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.48, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], + [1.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]] + ], + + "results": ["stress_average", "strain_average", "absolute_error", + "microstructure", "displacement", "displacement_fluctuation", "stress", "strain"] +} diff --git a/test/input_files/test_MixedBCs.json b/test/input_files/test_MixedBCs.json index ef8d3a4..1ce8596 100644 --- a/test/input_files/test_MixedBCs.json +++ b/test/input_files/test_MixedBCs.json @@ -24,43 +24,19 @@ "macroscale_loading": [ { "strain_indices" : [2,3,4,5], "stress_indices" : [0,1], - "strain" : [[0.0005, 0.0, 0.0, 0.0], - [0.001 , 0.0, 0.0, 0.0], - [0.0015, 0.0, 0.0, 0.0], + "strain" : [[0.001 , 0.0, 0.0, 0.0], [0.002 , 0.0, 0.0, 0.0], - [0.0025, 0.0, 0.0, 0.0], [0.003 , 0.0, 0.0, 0.0], - [0.0035, 0.0, 0.0, 0.0], [0.004 , 0.0, 0.0, 0.0], - [0.0045, 0.0, 0.0, 0.0], [0.005 , 0.0, 0.0, 0.0], - [0.0055, 0.0, 0.0, 0.0], [0.006 , 0.0, 0.0, 0.0], - [0.0065, 0.0, 0.0, 0.0], [0.007 , 0.0, 0.0, 0.0], - [0.0075, 0.0, 0.0, 0.0], [0.008 , 0.0, 0.0, 0.0], - [0.0085, 0.0, 0.0, 0.0], [0.009 , 0.0, 0.0, 0.0], - [0.0095, 0.0, 0.0, 0.0], [0.010 , 0.0, 0.0, 0.0], - [0.0105, 0.0, 0.0, 0.0], [0.011 , 0.0, 0.0, 0.0], - [0.0115, 0.0, 0.0, 0.0], [0.012 , 0.0, 0.0, 0.0]], "stress" : [[0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], - [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], diff --git a/test/input_files/test_MixedBCs_LargeStrain.json b/test/input_files/test_MixedBCs_LargeStrain.json new file mode 100644 index 0000000..1ac2818 --- /dev/null +++ b/test/input_files/test_MixedBCs_LargeStrain.json @@ -0,0 +1,58 @@ +{ + "microstructure": { + "filepath": "microstructures/sphere32.h5", + "datasetname": "/sphere/32x32x32/ms", + "L": [1.0, 1.0, 1.0] + }, + + "problem_type": "mechanical", + "matmodel": "CompressibleNeoHookean", + "strain_type": "large", + "material_properties":{ + "bulk_modulus": [62.5000, 222.222], + "shear_modulus": [28.8462, 166.6667] + }, + + "method": "cg", + "error_parameters":{ + "measure": "Linfinity", + "type": "absolute", + "tolerance": 1e-10 + }, + "n_it": 1000, + "macroscale_loading": [ { + "strain_indices" : [1,2,3,5,6,7,8], + "stress_indices" : [0,4], + "strain" : [[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.1], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.2], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.3], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.4], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.5], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.6], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.7], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.8], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.9], + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0]], + "stress" : [[0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0], + [0.0, 0.0]] + }, + { + "strain_indices" : [], + "stress_indices" : [0,1,2,3,4,5,6,7,8], + "strain" : [[]], + "stress" : [[0.000000000003, -0.000000000000, -0.000000000000, -0.000000000000, 0.000000000003, 0.000000000000, -0.000000000000, 0.000000000000, 74.757449712464]] + }, + [[0.832542244829, 0.000000000000, 0.000000000000, 0.000000000000, 0.832542244829, 0.000000000000, 0.000000000000, 0.000000000000, 2.000000000001]] + ], + + "results": ["stress_average", "strain_average", "absolute_error", + "microstructure", "displacement", "displacement_fluctuation", "stress", "strain"] +} diff --git a/test/pytest/conftest.py b/test/pytest/conftest.py index 02606f6..c1417a7 100644 --- a/test/pytest/conftest.py +++ b/test/pytest/conftest.py @@ -17,6 +17,9 @@ def pytest_addoption(parser): "test_LinearElastic", "test_LinearThermal", "test_PseudoPlastic", + "test_MixedBCs", + "test_CompressibleNeoHookean", + "test_MixedBCs_LargeStrain", ] ) def test_files(request): diff --git a/test/pytest/test_loading_to_strain_average.py b/test/pytest/test_loading_to_strain_average.py index 14d31c0..4896ed6 100644 --- a/test/pytest/test_loading_to_strain_average.py +++ b/test/pytest/test_loading_to_strain_average.py @@ -31,7 +31,15 @@ def test_loading_to_strain_average(test_files): ) return - macroscale_loading = np.array(input_data.get("macroscale_loading", {})) + macroscale_loading_raw = input_data.get("macroscale_loading", []) + + def process_loading(loading_element): + if isinstance(loading_element, dict): + return None + else: + return np.array(loading_element) + + macroscale_loading = [process_loading(elem) for elem in macroscale_loading_raw] # Extract hierarchy information from the h5 file hierarchy = identify_hierarchy(results_h5_file) @@ -67,9 +75,7 @@ def test_loading_to_strain_average(test_files): # Get corresponding macroscale loading # Assuming macroscale_loading is organized to match load cases current_loading = ( - np.array(macroscale_loading)[j] - if j < len(macroscale_loading) - else None + macroscale_loading[j] if j < len(macroscale_loading) else None ) if current_loading is not None: diff --git a/test/run_tests.sh b/test/run_tests.sh index 79dc1bf..fea55d0 100755 --- a/test/run_tests.sh +++ b/test/run_tests.sh @@ -27,3 +27,7 @@ command time -v mpiexec -n $num_processes "$FANS_EXEC" input_files/test_PseudoPl command time -v mpiexec -n $num_processes "$FANS_EXEC" input_files/test_J2Plasticity.json output/test_J2Plasticity.h5 > output/test_J2Plasticity.log 2>&1 command time -v mpiexec -n $num_processes "$FANS_EXEC" input_files/test_MixedBCs.json output/test_MixedBCs.h5 > output/test_MixedBCs.log 2>&1 + +command time -v mpiexec -n $num_processes "$FANS_EXEC" input_files/test_CompressibleNeoHookean.json output/test_CompressibleNeoHookean.h5 > output/test_CompressibleNeoHookean.log 2>&1 + +command time -v mpiexec -n $num_processes "$FANS_EXEC" input_files/test_MixedBCs_LargeStrain.json output/test_MixedBCs_LargeStrain.h5 > output/test_MixedBCs_LargeStrain.log 2>&1 From deea60f7dd470a178e059288385458719b1e1ad8 Mon Sep 17 00:00:00 2001 From: Sanath Keshav Date: Wed, 15 Oct 2025 21:48:25 +0200 Subject: [PATCH 3/9] Explicit FE types (#97) --- CHANGELOG.md | 1 + README.md | 5 + include/LargeStrainMechModel.h | 4 +- .../material_models/CompressibleNeoHookean.h | 8 +- include/material_models/GBDiffusion.h | 8 +- include/material_models/J2Plasticity.h | 30 ++--- include/material_models/LinearElastic.h | 24 ++-- include/material_models/LinearThermal.h | 22 +-- include/material_models/PseudoPlastic.h | 24 ++-- .../material_models/SaintVenantKirchhoff.h | 8 +- include/matmodel.h | 127 +++++++++++++----- include/reader.h | 1 + include/setup.h | 22 +-- include/solver.h | 29 +++- src/reader.cpp | 12 ++ .../test_CompressibleNeoHookean.json | 1 + test/input_files/test_J2Plasticity.json | 1 + test/input_files/test_LinearElastic.json | 1 + test/input_files/test_LinearThermal.json | 1 + test/input_files/test_MixedBCs.json | 1 + .../test_MixedBCs_LargeStrain.json | 1 + test/input_files/test_PseudoPlastic.json | 1 + 22 files changed, 215 insertions(+), 117 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 63f5ec2..44d60a0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,7 @@ ## latest +- Add explicit FE types (HEX8, HEX8R, BBAR) to JSON input [#96](https://github.com/DataAnalyticsEngineering/FANS/pull/96) - Introduce finite strain support along with Saint-Venant Kirchhoff, compressible Neohookean hyperelastic models [#95](https://github.com/DataAnalyticsEngineering/FANS/pull/95) - Fix some memory leaks [#93](https://github.com/DataAnalyticsEngineering/FANS/pull/93) diff --git a/README.md b/README.md index affb61c..ab8f69f 100644 --- a/README.md +++ b/README.md @@ -204,6 +204,7 @@ FANS requires a JSON input file specifying the problem parameters. Example input ### Solver Settings ```json +"FE_type": "HEX8", "method": "cg", "error_parameters":{ "measure": "Linfinity", @@ -213,6 +214,10 @@ FANS requires a JSON input file specifying the problem parameters. Example input "n_it": 100, ``` +- `FE_type`: This specifies the type of finite element to be used. Common options include: + - `HEX8`: Standard trilinear hexahedral elements with full integration (8 Gauss points). Suitable for most problems but may exhibit volumetric locking for nearly incompressible materials (Poisson's ratio ~ 0.5). + - `BBAR`: B-bar elements with selective reduced integration to mitigate volumetric locking. Recommended for materials with high Poisson's ratios (0.4 to 0.5). + - `HEX8R`: Reduced integration elements with a single Gauss point at the element center. Use with caution as they may lead to hourglassing and less accurate results. - `method`: This indicates the numerical method to be used for solving the system of equations. `cg` stands for the Conjugate Gradient method, and `fp` stands for the Fixed Point method. - `error_parameters`: This section defines the error parameters for the solver. Error control is applied to the finite element nodal residual of the problem. - `measure`: Specifies the norm used to measure the error. Options include `Linfinity`, `L1`, or `L2`. diff --git a/include/LargeStrainMechModel.h b/include/LargeStrainMechModel.h index 818cb9f..9a9d17b 100644 --- a/include/LargeStrainMechModel.h +++ b/include/LargeStrainMechModel.h @@ -10,8 +10,8 @@ */ class LargeStrainMechModel : public Matmodel<3, 9> { public: - LargeStrainMechModel(vector l_e) - : Matmodel(l_e) + LargeStrainMechModel(const Reader &reader) + : Matmodel(reader) { Construct_B(); } diff --git a/include/material_models/CompressibleNeoHookean.h b/include/material_models/CompressibleNeoHookean.h index f4bd7bb..b73e14c 100644 --- a/include/material_models/CompressibleNeoHookean.h +++ b/include/material_models/CompressibleNeoHookean.h @@ -13,12 +13,12 @@ */ class CompressibleNeoHookean : public LargeStrainMechModel { public: - CompressibleNeoHookean(vector l_e, json materialProperties) - : LargeStrainMechModel(l_e) + CompressibleNeoHookean(const Reader &reader) + : LargeStrainMechModel(reader) { try { - bulk_modulus = materialProperties["bulk_modulus"].get>(); - shear_modulus = materialProperties["shear_modulus"].get>(); + bulk_modulus = reader.materialProperties["bulk_modulus"].get>(); + shear_modulus = reader.materialProperties["shear_modulus"].get>(); } catch (json::exception &e) { throw std::runtime_error("Error reading CompressibleNeoHookean material properties: " + string(e.what())); } diff --git a/include/material_models/GBDiffusion.h b/include/material_models/GBDiffusion.h index d35875a..9b3eccc 100644 --- a/include/material_models/GBDiffusion.h +++ b/include/material_models/GBDiffusion.h @@ -44,8 +44,8 @@ */ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { public: - GBDiffusion(Reader &reader) - : ThermalModel(reader.l_e) + GBDiffusion(const Reader &reader) + : ThermalModel(reader) { try { // Read num_crystals, num_GB and GBVoxelInfo from the microstructure dataset attributes @@ -113,8 +113,8 @@ class GBDiffusion : public ThermalModel, public LinearModel<1, 3> { throw std::runtime_error("GBDiffusion: Unknown material index"); } kapparef_mat += phase_kappa; - for (int p = 0; p < 8; ++p) { - phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e / n_gp; } } kapparef_mat /= n_mat; diff --git a/include/material_models/J2Plasticity.h b/include/material_models/J2Plasticity.h index 2950e4b..5cc94ed 100644 --- a/include/material_models/J2Plasticity.h +++ b/include/material_models/J2Plasticity.h @@ -6,17 +6,17 @@ class J2Plasticity : public SmallStrainMechModel { public: - J2Plasticity(vector l_e, json materialProperties) - : SmallStrainMechModel(l_e) + J2Plasticity(const Reader &reader) + : SmallStrainMechModel(reader) { try { - bulk_modulus = materialProperties["bulk_modulus"].get>(); - shear_modulus = materialProperties["shear_modulus"].get>(); - yield_stress = materialProperties["yield_stress"].get>(); // Initial yield stress - K = materialProperties["isotropic_hardening_parameter"].get>(); // Isotropic hardening parameter - H = materialProperties["kinematic_hardening_parameter"].get>(); // Kinematic hardening parameter - eta = materialProperties["viscosity"].get>(); // Viscosity parameter - dt = materialProperties["time_step"].get(); // Time step + bulk_modulus = reader.materialProperties["bulk_modulus"].get>(); + shear_modulus = reader.materialProperties["shear_modulus"].get>(); + yield_stress = reader.materialProperties["yield_stress"].get>(); // Initial yield stress + K = reader.materialProperties["isotropic_hardening_parameter"].get>(); // Isotropic hardening parameter + H = reader.materialProperties["kinematic_hardening_parameter"].get>(); // Kinematic hardening parameter + eta = reader.materialProperties["viscosity"].get>(); // Viscosity parameter + dt = reader.materialProperties["time_step"].get(); // Time step } catch (const std::out_of_range &e) { throw std::runtime_error("Missing material properties for the requested material model."); } @@ -156,8 +156,8 @@ class J2Plasticity : public SmallStrainMechModel { // Derived Class Linear Isotropic Hardening class J2ViscoPlastic_LinearIsotropicHardening : public J2Plasticity { public: - J2ViscoPlastic_LinearIsotropicHardening(vector l_e, json materialProperties) - : J2Plasticity(l_e, materialProperties) + J2ViscoPlastic_LinearIsotropicHardening(const Reader &reader) + : J2Plasticity(reader) { } @@ -175,12 +175,12 @@ class J2ViscoPlastic_LinearIsotropicHardening : public J2Plasticity { // Derived Class Non-Linear (Exponential law) Isotropic Hardening class J2ViscoPlastic_NonLinearIsotropicHardening : public J2Plasticity { public: - J2ViscoPlastic_NonLinearIsotropicHardening(vector l_e, json materialProperties) - : J2Plasticity(l_e, materialProperties) + J2ViscoPlastic_NonLinearIsotropicHardening(const Reader &reader) + : J2Plasticity(reader) { try { - sigma_inf = materialProperties["saturation_stress"].get>(); // Saturation stress - delta = materialProperties["saturation_exponent"].get>(); // Saturation exponent + sigma_inf = reader.materialProperties["saturation_stress"].get>(); // Saturation stress + delta = reader.materialProperties["saturation_exponent"].get>(); // Saturation exponent } catch (const std::out_of_range &e) { throw std::runtime_error("Missing material properties for the requested material model."); } diff --git a/include/material_models/LinearElastic.h b/include/material_models/LinearElastic.h index 66e9053..8eb22f3 100644 --- a/include/material_models/LinearElastic.h +++ b/include/material_models/LinearElastic.h @@ -6,12 +6,12 @@ class LinearElasticIsotropic : public SmallStrainMechModel, public LinearModel<3, 6> { public: - LinearElasticIsotropic(vector l_e, json materialProperties) - : SmallStrainMechModel(l_e) + LinearElasticIsotropic(const Reader &reader) + : SmallStrainMechModel(reader) { try { - bulk_modulus = materialProperties["bulk_modulus"].get>(); - mu = materialProperties["shear_modulus"].get>(); + bulk_modulus = reader.materialProperties["bulk_modulus"].get>(); + mu = reader.materialProperties["shear_modulus"].get>(); } catch (const std::exception &e) { throw std::runtime_error("Missing material properties for the requested material model."); } @@ -45,8 +45,8 @@ class LinearElasticIsotropic : public SmallStrainMechModel, public LinearModel<3 phase_kappa.topLeftCorner(3, 3).setConstant(lambda[i]); phase_kappa += 2 * mu[i] * Matrix::Identity(); - for (int p = 0; p < 8; ++p) { - phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e / n_gp; } } } @@ -73,8 +73,8 @@ class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3 public: EIGEN_MAKE_ALIGNED_OPERATOR_NEW // Ensure proper alignment for Eigen structures - LinearElasticTriclinic(vector l_e, json materialProperties) - : SmallStrainMechModel(l_e) + LinearElasticTriclinic(const Reader &reader) + : SmallStrainMechModel(reader) { vector C_keys = { "C_11", "C_12", "C_13", "C_14", "C_15", "C_16", @@ -85,7 +85,7 @@ class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3 "C_66"}; try { - n_mat = materialProperties.at("C_11").get>().size(); + n_mat = reader.materialProperties.at("C_11").get>().size(); size_t num_constants = C_keys.size(); // Initialize matrix to hold all constants @@ -93,7 +93,7 @@ class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3 // Load material constants into matrix for (size_t k = 0; k < num_constants; ++k) { - const auto &values = materialProperties.at(C_keys[k]).get>(); + const auto &values = reader.materialProperties.at(C_keys[k]).get>(); if (values.size() != n_mat) { throw std::runtime_error("Inconsistent size for material property: " + C_keys[k]); } @@ -131,8 +131,8 @@ class LinearElasticTriclinic : public SmallStrainMechModel, public LinearModel<3 phase_stiffness = new Matrix[n_mat]; for (size_t i = 0; i < n_mat; ++i) { phase_stiffness[i] = Matrix::Zero(); - for (int p = 0; p < 8; ++p) { - phase_stiffness[i] += B_int[p].transpose() * C_mats[i] * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + phase_stiffness[i] += B_int[p].transpose() * C_mats[i] * B_int[p] * v_e / n_gp; } } } diff --git a/include/material_models/LinearThermal.h b/include/material_models/LinearThermal.h index 8d2e6e6..65b71e1 100644 --- a/include/material_models/LinearThermal.h +++ b/include/material_models/LinearThermal.h @@ -6,11 +6,11 @@ class LinearThermalIsotropic : public ThermalModel, public LinearModel<1, 3> { public: - LinearThermalIsotropic(vector l_e, json materialProperties) - : ThermalModel(l_e) + LinearThermalIsotropic(const Reader &reader) + : ThermalModel(reader) { try { - conductivity = materialProperties["conductivity"].get>(); + conductivity = reader.materialProperties["conductivity"].get>(); } catch (const std::exception &e) { throw std::runtime_error("Missing material properties for the requested material model."); } @@ -28,8 +28,8 @@ class LinearThermalIsotropic : public ThermalModel, public LinearModel<1, 3> { phase_stiffness[i] = Matrix::Zero(); phase_kappa = conductivity[i] * Matrix3d::Identity(); - for (int p = 0; p < 8; ++p) { - phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + phase_stiffness[i] += B_int[p].transpose() * phase_kappa * B_int[p] * v_e / n_gp; } } } @@ -49,8 +49,8 @@ class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { public: EIGEN_MAKE_ALIGNED_OPERATOR_NEW // Ensure proper alignment for Eigen structures - LinearThermalTriclinic(vector l_e, json materialProperties) - : ThermalModel(l_e) + LinearThermalTriclinic(const Reader &reader) + : ThermalModel(reader) { vector K_keys = { "K_11", "K_12", "K_13", @@ -58,7 +58,7 @@ class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { "K_33"}; try { - n_mat = materialProperties.at("K_11").get>().size(); + n_mat = reader.materialProperties.at("K_11").get>().size(); size_t num_constants = K_keys.size(); // Initialize matrix to hold all constants @@ -66,7 +66,7 @@ class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { // Load material constants into matrix for (size_t k = 0; k < num_constants; ++k) { - const auto &values = materialProperties.at(K_keys[k]).get>(); + const auto &values = reader.materialProperties.at(K_keys[k]).get>(); if (values.size() != n_mat) { throw std::runtime_error("Inconsistent size for material property: " + K_keys[k]); } @@ -96,8 +96,8 @@ class LinearThermalTriclinic : public ThermalModel, public LinearModel<1, 3> { phase_stiffness = new Matrix[n_mat]; for (size_t i = 0; i < n_mat; ++i) { phase_stiffness[i] = Matrix::Zero(); - for (int p = 0; p < 8; ++p) { - phase_stiffness[i] += B_int[p].transpose() * K_mats[i] * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + phase_stiffness[i] += B_int[p].transpose() * K_mats[i] * B_int[p] * v_e / n_gp; } } } diff --git a/include/material_models/PseudoPlastic.h b/include/material_models/PseudoPlastic.h index f0ec6fd..19ae20d 100644 --- a/include/material_models/PseudoPlastic.h +++ b/include/material_models/PseudoPlastic.h @@ -20,13 +20,13 @@ class PseudoPlastic : public SmallStrainMechModel { public: - PseudoPlastic(vector l_e, json materialProperties) - : SmallStrainMechModel(l_e) + PseudoPlastic(const Reader &reader) + : SmallStrainMechModel(reader) { try { - bulk_modulus = materialProperties["bulk_modulus"].get>(); - shear_modulus = materialProperties["shear_modulus"].get>(); - yield_stress = materialProperties["yield_stress"].get>(); + bulk_modulus = reader.materialProperties["bulk_modulus"].get>(); + shear_modulus = reader.materialProperties["shear_modulus"].get>(); + yield_stress = reader.materialProperties["yield_stress"].get>(); } catch (const std::exception &e) { throw std::runtime_error("Missing material properties for the requested material model."); } @@ -78,11 +78,11 @@ class PseudoPlastic : public SmallStrainMechModel { class PseudoPlasticLinearHardening : public PseudoPlastic { public: - PseudoPlasticLinearHardening(vector l_e, json materialProperties) - : PseudoPlastic(l_e, materialProperties) + PseudoPlasticLinearHardening(const Reader &reader) + : PseudoPlastic(reader) { try { - hardening_parameter = materialProperties["hardening_parameter"].get>(); + hardening_parameter = reader.materialProperties["hardening_parameter"].get>(); } catch (const std::exception &e) { throw std::runtime_error("Missing material properties for the requested material model."); } @@ -128,12 +128,12 @@ class PseudoPlasticLinearHardening : public PseudoPlastic { class PseudoPlasticNonLinearHardening : public PseudoPlastic { public: - PseudoPlasticNonLinearHardening(vector l_e, json materialProperties) - : PseudoPlastic(l_e, materialProperties) + PseudoPlasticNonLinearHardening(const Reader &reader) + : PseudoPlastic(reader) { try { - hardening_exponent = materialProperties["hardening_exponent"].get>(); - eps_0 = materialProperties["eps_0"].get>(); // ε0 parameter + hardening_exponent = reader.materialProperties["hardening_exponent"].get>(); + eps_0 = reader.materialProperties["eps_0"].get>(); // ε0 parameter } catch (const std::exception &e) { throw std::runtime_error("Missing material properties for the requested material model."); } diff --git a/include/material_models/SaintVenantKirchhoff.h b/include/material_models/SaintVenantKirchhoff.h index 6c07ba1..7659e9f 100644 --- a/include/material_models/SaintVenantKirchhoff.h +++ b/include/material_models/SaintVenantKirchhoff.h @@ -11,12 +11,12 @@ */ class SaintVenantKirchhoff : public LargeStrainMechModel { public: - SaintVenantKirchhoff(vector l_e, json materialProperties) - : LargeStrainMechModel(l_e) + SaintVenantKirchhoff(const Reader &reader) + : LargeStrainMechModel(reader) { try { - bulk_modulus = materialProperties["bulk_modulus"].get>(); - shear_modulus = materialProperties["shear_modulus"].get>(); + bulk_modulus = reader.materialProperties["bulk_modulus"].get>(); + shear_modulus = reader.materialProperties["shear_modulus"].get>(); } catch (json::exception &e) { throw std::runtime_error("Error reading SaintVenantKirchhoff material properties: " + string(e.what())); } diff --git a/include/matmodel.h b/include/matmodel.h index 7541b54..4a45caf 100644 --- a/include/matmodel.h +++ b/include/matmodel.h @@ -14,13 +14,15 @@ class Matmodel { static constexpr int num_str = n_str; // length of strain and stress - int verbosity; //!< output verbosity - int n_mat; // Number of Materials + int verbosity; //!< output verbosity + int n_mat; //!< Number of Materials + int n_gp; //!< Number of Gauss points (computed from FE_type) + string FE_type; //!< Finite element type: "HEX8", "HEX8R", "BBAR" double *strain; //!< Gradient double *stress; //!< Flux - Matmodel(vector l_e); + Matmodel(const Reader &reader); Matrix Compute_Reference_ElementStiffness(); Matrix &element_residual(Matrix &ue, int mat_index, ptrdiff_t element_idx); @@ -43,13 +45,12 @@ class Matmodel { double l_e_z; double v_e; - Matrix B_el_mean; //!< precomputed mean B matrix over the element - Matrix B_int[8]; //!< precomputed B matrix at all integration points - Matrix B; + vector> B_int; //!< precomputed B matrix at all integration points (size = n_gp) + MatrixXd B; //!< Dynamic B matrix (n_str * n_gp x howmany * 8) - Matrix eps; - Matrix g0; //!< Macro-scale loading - Matrix sigma; + VectorXd eps; //!< Dynamic strain vector (size = n_str * n_gp) + VectorXd g0; //!< Macro-scale loading (size = n_str * n_gp) + VectorXd sigma; //!< Dynamic stress vector (size = n_str * n_gp) Matrix res_e; Matrix Compute_basic_B(const double x, const double y, const double z) const; @@ -60,28 +61,82 @@ class Matmodel { }; template -Matmodel::Matmodel(vector l_e) +Matmodel::Matmodel(const Reader &reader) + : FE_type(reader.FE_type) { - l_e_x = l_e[0]; - l_e_y = l_e[1]; - l_e_z = l_e[2]; + // Set number of Gauss points based on FE type + if (FE_type == "HEX8" || FE_type == "BBAR") { + n_gp = 8; // Full integration + } else if (FE_type == "HEX8R") { + n_gp = 1; // Reduced integration + } else { + throw std::runtime_error("Unknown FE_type: '" + FE_type + "'. Supported types: HEX8, HEX8R, BBAR"); + } + + l_e_x = reader.l_e[0]; + l_e_y = reader.l_e[1]; + l_e_z = reader.l_e[2]; v_e = l_e_x * l_e_y * l_e_z; + + // Resize dynamic matrices based on number of Gauss points + B_int.resize(n_gp); + B.resize(n_str * n_gp, howmany * 8); + eps.resize(n_str * n_gp); + g0.resize(n_str * n_gp); + sigma.resize(n_str * n_gp); } template void Matmodel::Construct_B() { - const double xi_p = 0.5 + sqrt(3.) / 6.; - const double xi_m = 0.5 - sqrt(3.) / 6.; - const double xi[8][3] = {{xi_m, xi_m, xi_m}, {xi_p, xi_m, xi_m}, {xi_m, xi_p, xi_m}, {xi_p, xi_p, xi_m}, {xi_m, xi_m, xi_p}, {xi_p, xi_m, xi_p}, {xi_m, xi_p, xi_p}, {xi_p, xi_p, xi_p}}; - - B_el_mean = Compute_B(0.5, 0.5, 0.5); - - // fetch B at the integration sites - for (int p = 0; p < 8; p++) { - B_int[p] = Compute_B(xi[p][0], xi[p][1], xi[p][2]); - B.block(n_str * p, 0, n_str, howmany * 8) = B_int[p]; + if (FE_type == "HEX8" || FE_type == "BBAR") { + // Full integration with 8 Gauss points + const double xi_p = 0.5 + sqrt(3.) / 6.; + const double xi_m = 0.5 - sqrt(3.) / 6.; + const double xi[8][3] = {{xi_m, xi_m, xi_m}, {xi_p, xi_m, xi_m}, {xi_m, xi_p, xi_m}, {xi_p, xi_p, xi_m}, {xi_m, xi_m, xi_p}, {xi_p, xi_m, xi_p}, {xi_m, xi_p, xi_p}, {xi_p, xi_p, xi_p}}; + + if (FE_type == "BBAR") { + // BBAR: Selective reduced integration to prevent volumetric locking + auto B_vol = Compute_B(0.5, 0.5, 0.5); + + for (int p = 0; p < 8; p++) { + auto B_full = Compute_B(xi[p][0], xi[p][1], xi[p][2]); + + if constexpr (n_str > 3) { + for (int col = 0; col < howmany * 8; ++col) { + double vol_full = (B_full(0, col) + B_full(1, col) + B_full(2, col)) / 3.0; + double vol_bar = (B_vol(0, col) + B_vol(1, col) + B_vol(2, col)) / 3.0; + + // B-bar = B_dev + B_vol_bar + B_int[p](0, col) = B_full(0, col) - vol_full + vol_bar; + B_int[p](1, col) = B_full(1, col) - vol_full + vol_bar; + B_int[p](2, col) = B_full(2, col) - vol_full + vol_bar; + + // Shear strains (deviatoric only) + for (int row = 3; row < n_str; ++row) { + B_int[p](row, col) = B_full(row, col); + } + } + } else { + B_int[p] = B_full; + } + + B.block(n_str * p, 0, n_str, howmany * 8) = B_int[p]; + } + } else { + // HEX8: Standard full integration (8 Gauss points) + for (int p = 0; p < 8; p++) { + B_int[p] = Compute_B(xi[p][0], xi[p][1], xi[p][2]); + B.block(n_str * p, 0, n_str, howmany * 8) = B_int[p]; + } + } + } else if (FE_type == "HEX8R") { + // HEX8R: Reduced integration (1 Gauss point) + B_int[0] = Compute_B(0.5, 0.5, 0.5); + B.block(0, 0, n_str, howmany * 8) = B_int[0]; + } else { + throw std::runtime_error("Unsupported FE_type in Construct_B: " + FE_type); } } @@ -124,10 +179,10 @@ Matrix &Matmodel::element_residual(Matri eps.noalias() = B * ue + g0; - for (int i = 0; i < 8; ++i) { + for (int i = 0; i < n_gp; ++i) { get_sigma(n_str * i, mat_index, element_idx); } - res_e.noalias() = B.transpose() * sigma * v_e * 0.125; + res_e.noalias() = B.transpose() * sigma * v_e / n_gp; return res_e; } template @@ -135,17 +190,17 @@ void Matmodel::getStrainStress(double *strain, double *stress, M { eps.noalias() = B * ue + g0; sigma.setZero(); - for (int i = 0; i < 8; ++i) { + for (int i = 0; i < n_gp; ++i) { get_sigma(n_str * i, mat_index, element_idx); } Matrix avg_strain = Matrix::Zero(); Matrix avg_stress = Matrix::Zero(); - for (int i = 0; i < 8; ++i) { + for (int i = 0; i < n_gp; ++i) { for (int j = 0; j < n_str; ++j) { - avg_strain(j) += eps(i * n_str + j) * 0.125; - avg_stress(j) += sigma(i * n_str + j) * 0.125; + avg_strain(j) += eps(i * n_str + j) / n_gp; + avg_stress(j) += sigma(i * n_str + j) / n_gp; } } @@ -160,7 +215,7 @@ void Matmodel::setGradient(vector _g0) { macroscale_loading = _g0; for (int i = 0; i < n_str; i++) { - for (int j = 0; j < 8; ++j) { + for (int j = 0; j < n_gp; ++j) { g0(n_str * j + i, 0) = _g0[i]; } } @@ -171,8 +226,8 @@ Matrix Matmodel::Compute_Refer Matrix Reference_ElementStiffness = Matrix::Zero(); Matrix tmp = Matrix::Zero(); - for (int p = 0; p < 8; ++p) { - tmp += B_int[p].transpose() * kapparef_mat * B_int[p] * v_e * 0.1250; + for (int p = 0; p < n_gp; ++p) { + tmp += B_int[p].transpose() * kapparef_mat * B_int[p] * v_e / n_gp; } // before: 8 groups of howmany after: howmany groups of 8 for (int i = 0; i < howmany * 8; ++i) { @@ -185,8 +240,8 @@ Matrix Matmodel::Compute_Refer class ThermalModel : public Matmodel<1, 3> { public: - ThermalModel(vector l_e) - : Matmodel(l_e) + ThermalModel(const Reader &reader) + : Matmodel(reader) { Construct_B(); }; @@ -202,8 +257,8 @@ inline Matrix ThermalModel::Compute_B(const double x, const double class SmallStrainMechModel : public Matmodel<3, 6> { public: - SmallStrainMechModel(vector l_e) - : Matmodel(l_e) + SmallStrainMechModel(const Reader &reader) + : Matmodel(reader) { Construct_B(); }; diff --git a/include/reader.h b/include/reader.h index db1d664..b103cc6 100644 --- a/include/reader.h +++ b/include/reader.h @@ -32,6 +32,7 @@ class Reader { string matmodel; string method; string strain_type; // "small" (default) or "large" + string FE_type; // "HEX8" (default), "HEX8R", or "BBAR" vector resultsToWrite; // contents of microstructure file: diff --git a/include/setup.h b/include/setup.h index 0062e23..cdd0df4 100644 --- a/include/setup.h +++ b/include/setup.h @@ -21,11 +21,11 @@ template <> Matmodel<1, 3> *createMatmodel<1, 3>(const Reader &reader) { if (reader.matmodel == "LinearThermalIsotropic") { - return new LinearThermalIsotropic(reader.l_e, reader.materialProperties); + return new LinearThermalIsotropic(reader); } else if (reader.matmodel == "LinearThermalTriclinic") { - return new LinearThermalTriclinic(reader.l_e, reader.materialProperties); + return new LinearThermalTriclinic(reader); } else if (reader.matmodel == "GBDiffusion") { - return new GBDiffusion(const_cast(reader)); + return new GBDiffusion(reader); } else { throw std::invalid_argument(reader.matmodel + " is not a valid matmodel for thermal problem"); } @@ -36,21 +36,21 @@ Matmodel<3, 6> *createMatmodel<3, 6>(const Reader &reader) { // Linear Elastic models if (reader.matmodel == "LinearElasticIsotropic") { - return new LinearElasticIsotropic(reader.l_e, reader.materialProperties); + return new LinearElasticIsotropic(reader); } else if (reader.matmodel == "LinearElasticTriclinic") { - return new LinearElasticTriclinic(reader.l_e, reader.materialProperties); + return new LinearElasticTriclinic(reader); // Pseudo Plastic models } else if (reader.matmodel == "PseudoPlasticLinearHardening") { - return new PseudoPlasticLinearHardening(reader.l_e, reader.materialProperties); + return new PseudoPlasticLinearHardening(reader); } else if (reader.matmodel == "PseudoPlasticNonLinearHardening") { - return new PseudoPlasticNonLinearHardening(reader.l_e, reader.materialProperties); + return new PseudoPlasticNonLinearHardening(reader); // J2 Plastic models } else if (reader.matmodel == "J2ViscoPlastic_LinearIsotropicHardening") { - return new J2ViscoPlastic_LinearIsotropicHardening(reader.l_e, reader.materialProperties); + return new J2ViscoPlastic_LinearIsotropicHardening(reader); } else if (reader.matmodel == "J2ViscoPlastic_NonLinearIsotropicHardening") { - return new J2ViscoPlastic_NonLinearIsotropicHardening(reader.l_e, reader.materialProperties); + return new J2ViscoPlastic_NonLinearIsotropicHardening(reader); } else { throw std::invalid_argument(reader.matmodel + " is not a valid small strain material model"); @@ -61,9 +61,9 @@ template <> Matmodel<3, 9> *createMatmodel<3, 9>(const Reader &reader) { if (reader.matmodel == "SaintVenantKirchhoff") { - return new SaintVenantKirchhoff(reader.l_e, reader.materialProperties); + return new SaintVenantKirchhoff(reader); } else if (reader.matmodel == "CompressibleNeoHookean") { - return new CompressibleNeoHookean(reader.l_e, reader.materialProperties); + return new CompressibleNeoHookean(reader); } else { throw std::invalid_argument(reader.matmodel + " is not a valid large strain material model"); } diff --git a/include/solver.h b/include/solver.h index 61583b5..a60e081 100644 --- a/include/solver.h +++ b/include/solver.h @@ -82,6 +82,17 @@ class Solver : private MixedBCController { this->update(*this); } + private: + template + inline _Matrix_Type_ pseudoInverse(const _Matrix_Type_ &a, double tolerance) const + { + Eigen::JacobiSVD<_Matrix_Type_> svd(a, Eigen::ComputeFullU | Eigen::ComputeFullV); + return svd.matrixV() * + (svd.singularValues().array() > tolerance).select(svd.singularValues().array().inverse(), 0).matrix().asDiagonal() * + svd.matrixU().adjoint(); + } + void computeFundamentalSolution(); + protected: fftw_plan planfft, planifft; clock_t fft_time, buftime; @@ -120,8 +131,17 @@ Solver::Solver(Reader &reader, Matmodel *mat) this->v_u[i] = 0; } - matmodel->initializeInternalVariables(local_n0 * n_y * n_z, 8); + matmodel->initializeInternalVariables(local_n0 * n_y * n_z, matmodel->n_gp); + + computeFundamentalSolution(); + // Set dataset name as member variable of the Solver class + sprintf(dataset_name, "%s_results/%s", reader.ms_datasetname, reader.results_prefix); +} + +template +void Solver::computeFundamentalSolution() +{ if (world_rank == 0) { printf("\n# Start creating Fundamental Solution(s) \n"); } @@ -164,9 +184,9 @@ Solver::Solver(Reader &reader, Matmodel *mat) } ptrdiff_t ind = i_y * n_x * (n_z / 2 + 1) + i_x * (n_z / 2 + 1) + i_z; if (ind % 2 == 0) { - fundamentalSolution.template middleCols((ind / 2) * (howmany + 1)).template triangularView() = block.inverse().template triangularView(); + fundamentalSolution.template middleCols((ind / 2) * (howmany + 1)).template triangularView() = pseudoInverse(block, 1e-14).template triangularView(); } else { - fundamentalSolution.template middleCols((ind / 2) * (howmany + 1) + 1).template triangularView() = block.inverse().template triangularView(); + fundamentalSolution.template middleCols((ind / 2) * (howmany + 1) + 1).template triangularView() = pseudoInverse(block, 1e-14).template triangularView(); } } } @@ -179,9 +199,6 @@ Solver::Solver(Reader &reader, Matmodel *mat) if (world_rank == 0) { printf("# Complete; Time for construction of Fundamental Solution(s): %f seconds\n", double(tot_time) / CLOCKS_PER_SEC); } - - // Set dataset name as member variable of the Solver class - sprintf(dataset_name, "%s_results/%s", reader.ms_datasetname, reader.results_prefix); } template diff --git a/src/reader.cpp b/src/reader.cpp index 918dacf..b483259 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -100,6 +100,16 @@ void Reader ::ReadInputFile(char fn[]) strain_type = "small"; // Default to small strain } + // Parse FE_type (optional, defaults to "HEX8") + if (j.contains("FE_type")) { + FE_type = j["FE_type"].get(); + if (FE_type != "HEX8" && FE_type != "HEX8R" && FE_type != "BBAR") { + throw std::invalid_argument("FE_type must be one of: 'HEX8', 'HEX8R', or 'BBAR'"); + } + } else { + FE_type = "HEX8"; // Default to full integration + } + json j_mat = j["material_properties"]; resultsToWrite = j["results"].get>(); // Read the results_to_write field @@ -140,6 +150,8 @@ void Reader ::ReadInputFile(char fn[]) printf("# microstructure file name: \t '%s'\n", ms_filename); printf("# microstructure dataset name: \t '%s'\n", ms_datasetname); printf("# strain type: \t %s\n", strain_type.c_str()); + printf("# problem type: \t %s\n", problemType.c_str()); + printf("# FE type: \t %s\n", FE_type.c_str()); printf( "# FANS error measure: \t %s %s error \n", errorParameters["type"].get().c_str(), diff --git a/test/input_files/test_CompressibleNeoHookean.json b/test/input_files/test_CompressibleNeoHookean.json index c397b62..3e181d1 100644 --- a/test/input_files/test_CompressibleNeoHookean.json +++ b/test/input_files/test_CompressibleNeoHookean.json @@ -13,6 +13,7 @@ "shear_modulus": [28.8462, 166.6667] }, + "FE_type": "HEX8", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_J2Plasticity.json b/test/input_files/test_J2Plasticity.json index b5f7e5a..3dfa575 100644 --- a/test/input_files/test_J2Plasticity.json +++ b/test/input_files/test_J2Plasticity.json @@ -20,6 +20,7 @@ "saturation_exponent": [1000, 1000] }, + "FE_type": "HEX8", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_LinearElastic.json b/test/input_files/test_LinearElastic.json index ea58c8c..0de91e0 100644 --- a/test/input_files/test_LinearElastic.json +++ b/test/input_files/test_LinearElastic.json @@ -12,6 +12,7 @@ "shear_modulus": [28.8462, 166.6667] }, + "FE_type": "HEX8R", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_LinearThermal.json b/test/input_files/test_LinearThermal.json index 46a0834..186bc9b 100644 --- a/test/input_files/test_LinearThermal.json +++ b/test/input_files/test_LinearThermal.json @@ -11,6 +11,7 @@ "conductivity": [1, 10] }, + "FE_type": "HEX8R", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_MixedBCs.json b/test/input_files/test_MixedBCs.json index 1ce8596..9894c7e 100644 --- a/test/input_files/test_MixedBCs.json +++ b/test/input_files/test_MixedBCs.json @@ -14,6 +14,7 @@ "hardening_parameter": [0.0, 0.0] }, + "FE_type": "HEX8", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_MixedBCs_LargeStrain.json b/test/input_files/test_MixedBCs_LargeStrain.json index 1ac2818..8815cf9 100644 --- a/test/input_files/test_MixedBCs_LargeStrain.json +++ b/test/input_files/test_MixedBCs_LargeStrain.json @@ -13,6 +13,7 @@ "shear_modulus": [28.8462, 166.6667] }, + "FE_type": "HEX8", "method": "cg", "error_parameters":{ "measure": "Linfinity", diff --git a/test/input_files/test_PseudoPlastic.json b/test/input_files/test_PseudoPlastic.json index 5a68c0d..765bb60 100644 --- a/test/input_files/test_PseudoPlastic.json +++ b/test/input_files/test_PseudoPlastic.json @@ -16,6 +16,7 @@ "eps_0": [0.01, 0.01] }, + "FE_type": "BBAR", "method": "cg", "error_parameters":{ "measure": "Linfinity", From 25d6466a07e229f20c417ed81cbdd9c0a44a861e Mon Sep 17 00:00:00 2001 From: sanathkeshav Date: Wed, 15 Oct 2025 22:05:43 +0200 Subject: [PATCH 4/9] pixi lock --- pixi.lock | 4284 +++++++++++++++++++++++++---------------------------- pixi.toml | 26 +- 2 files changed, 2013 insertions(+), 2297 deletions(-) diff --git a/pixi.lock b/pixi.lock index 42399e9..b860d48 100644 --- a/pixi.lock +++ b/pixi.lock @@ -11,27 +11,28 @@ environments: - 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Add explicit FE types (HEX8, HEX8R, BBAR) to JSON input [#96](https://github.com/DataAnalyticsEngineering/FANS/pull/96) - Introduce finite strain support along with Saint-Venant Kirchhoff, compressible Neohookean hyperelastic models [#95](https://github.com/DataAnalyticsEngineering/FANS/pull/95) diff --git a/CMakeLists.txt b/CMakeLists.txt index e568022..29fce68 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,7 +5,7 @@ cmake_minimum_required(VERSION 3.21) # ############################################################################## project(FANS - VERSION 0.4.3 + VERSION 0.5.0 LANGUAGES C CXX ) diff --git a/FANS_Dashboard/pyproject.toml b/FANS_Dashboard/pyproject.toml index 78627bb..af1d36d 100644 --- a/FANS_Dashboard/pyproject.toml +++ b/FANS_Dashboard/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "hatchling.build" [project] name = "fans-dashboard" -version = "0.4.3" +version = "0.5.0" requires-python = ">=3.9" dependencies = [ "numpy", diff --git a/pixi.lock b/pixi.lock index 7abd3c1..e2f2a38 100644 --- a/pixi.lock +++ b/pixi.lock @@ -2695,7 +2695,7 @@ packages: timestamp: 1756729456476 - conda: . name: fans - version: 0.4.3 + version: 0.5.0 build: h04f5b5a_0 subdir: linux-64 depends: @@ -2705,11 +2705,11 @@ packages: - fftw >=3.3.10,<4.0a0 - fftw * mpi_openmpi_* input: - hash: 76630d2b6d39f249d44d9fdae68d226bae9381dd55d2afc009a65c71dc813e43 + hash: b95ce6fb8e1253274789d3b48bf855a8cc1849478111a9c562fe18b7b934c3d6 globs: [] - conda: . name: fans - version: 0.4.3 + version: 0.5.0 build: hbf21a9e_0 subdir: linux-aarch64 depends: @@ -2719,11 +2719,11 @@ packages: - fftw >=3.3.10,<4.0a0 - fftw * mpi_openmpi_* input: - hash: 3ac6f333bef244fff96bad8e8debf781984aec56eec25d983aa8a245eed92fc8 + hash: 32f372efad1f209da5d18cdf1ac5d4f609a183d02f47fe86d6d175e61d2e6eeb globs: [] - conda: . name: fans - version: 0.4.3 + version: 0.5.0 build: hbf21a9e_0 subdir: linux-ppc64le depends: @@ -2733,11 +2733,11 @@ packages: - fftw >=3.3.10,<4.0a0 - fftw * mpi_openmpi_* input: - hash: 3ac6f333bef244fff96bad8e8debf781984aec56eec25d983aa8a245eed92fc8 + hash: 32f372efad1f209da5d18cdf1ac5d4f609a183d02f47fe86d6d175e61d2e6eeb globs: [] - 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