Separate input parsing from input data

examples/Substrate/GrainOrientationRGB_IPF-Z.csv

@@ -9998,4 +9998,4 @@
 0.988490809,0.123951873,0.763509062
 0.930786718,0.79562441,0.665536534
 0.772707546,0.494342328,0.950627754
-0.992421119,0.082218904,0.82634183
+0.992421119,0.082218904,0.82634183

src/CAcelldata.hpp

@@ -8,7 +8,7 @@
 
 #include "CAconfig.hpp"
 #include "CAgrid.hpp"
-#include "CAinputs.hpp"
+#include "CAinputdata.hpp"
 #include "CAparsefiles.hpp"
 #include "CAtypes.hpp"
 #include "mpi.h"

src/CAgrid.hpp

@@ -6,7 +6,7 @@
 #ifndef EXACA_GRID_HPP
 #define EXACA_GRID_HPP
 
-#include "CAinputs.hpp"
+#include "CAinputdata.hpp"
 #include "CAparsefiles.hpp"
 
 #include "mpi.h"

src/CAinputdata.hpp

@@ -0,0 +1,160 @@
+// Copyright 2021-2023 Lawrence Livermore National Security, LLC and other ExaCA Project Developers.
+// See the top-level LICENSE file for details.
+//
+// SPDX-License-Identifier: MIT
+
+#ifndef EXACA_INPUTDATA_HPP
+#define EXACA_INPUTDATA_HPP
+
+#include "CAinfo.hpp"
+#include "CAtimers.hpp"
+
+#include "mpi.h"
+
+#include <nlohmann/json.hpp>
+
+#include <fstream>
+#include <iostream>
+#include <string>
+#include <vector>
+
+// Error if this is not a valid simulation type.
+inline void validSimulationType(std::string simulation_type) {
+    if (simulation_type != "Directional" && simulation_type != "Spot" && simulation_type != "SingleGrain" &&
+        simulation_type != "FromFile" && simulation_type != "FromFinch")
+        throw std::runtime_error("Error: unknown problem type \"" + simulation_type + "\".");
+}
+
+// Structs to organize data within inputs struct
+struct DomainInputs {
+    double deltax = 0.0, deltat = 0.0;
+    // number of CA cells in each direction only initialized here for problem types C, Spot, and SingleGrain
+    int nx = 0, ny = 0, nz = 0;
+    // multilayer problems only
+    int number_of_layers = 1, layer_height = 0;
+    // problem type Spot only
+    int spot_radius = 0;
+};
+
+struct NucleationInputs {
+    // unused for single grain problem type, zero by default
+    double n_max = 0.0;
+    double dtn = 0.0;
+    double dtsigma = 0.0;
+};
+
+struct InterfacialResponseInputs {
+    float freezing_range;
+    float A;
+    float B;
+    float C;
+    float D = 0.0;
+    enum IRFtypes {
+        cubic = 0,
+        quadratic = 1,
+        power = 2,
+    };
+    int function = cubic;
+};
+
+struct TemperatureInputs {
+    // Used for problem type R (by default, all temperature files read during init)
+    bool layerwise_temp_read = false;
+    int temp_files_in_series = 0;
+    std::vector<std::string> temp_paths;
+    // Use for problem types other than R (no temperature files to read) - default to no initial undercooling at
+    // solidification front
+    double G = 0, R = 0;
+    double init_undercooling = 0.0;
+};
+
+struct SubstrateInputs {
+    // problem type C only
+    std::string surface_init_mode = "";
+    // Only used for mode (i)
+    double fract_surface_sites_active = 0.0;
+    // Only used for mode (ii)
+    double surface_site_density = 0.0;
+    // Only used for mode (iii)
+    std::vector<int> grain_locations_x, grain_locations_y, grain_ids;
+    bool fill_bottom_surface = false;
+    // problem type SingleGrain only
+    int single_grain_orientation = 0;
+    // problem types Spot and R only
+    bool use_substrate_file = false;
+    bool baseplate_through_powder = false;
+    std::string substrate_filename = "";
+    double substrate_grain_spacing = 0.0;
+    // defaults to all sites in powder layer initialized with a new grain
+    double powder_active_fraction = 1.0;
+    // Top of baseplate assumed at Z = 0 if not otherwise given
+    double baseplate_top_z = 0.0;
+    // Initial size of octahedra during initialization of an active cell
+    float init_oct_size = 0.01;
+};
+
+struct PrintInputs {
+    // Base name of CA output
+    std::string base_filename = "";
+    // Path to CA output
+    std::string path_to_output = "";
+    // Names of output fields that can be printed to files during or at the end of a simulation
+    std::vector<std::string> fieldnames_key = {"GrainID",
+                                               "LayerID",
+                                               "GrainMisorientation",
+                                               "UndercoolingCurrent",
+                                               "UndercoolingSolidificationStart",
+                                               "MeltTimeStep",
+                                               "CritTimeStep",
+                                               "UndercoolingChange",
+                                               "CellType",
+                                               "DiagonalLength",
+                                               "SolidificationEventCounter",
+                                               "NumberOfSolidificationEvents"};
+    // Fields to be printed during a given layer
+    bool intralayer = false;
+    int intralayer_increment = 1;
+    bool intralayer_idle_frames = false;
+    bool intralayer_grain_id = false;
+    bool intralayer_layer_id = false;
+    bool intralayer_grain_misorientation = false;
+    bool intralayer_undercooling_current = false;
+    bool intralayer_undercooling_solidification_start = false;
+    bool intralayer_melt_time_step = false;
+    bool intralayer_crit_time_step = false;
+    bool intralayer_undercooling_change = false;
+    bool intralayer_cell_type = false;
+    bool intralayer_diagonal_length = false;
+    bool intralayer_solidification_event_counter = false;
+    bool intralayer_number_of_solidification_events = false;
+    // Fields to be printed at end of a layer
+    bool interlayer_full = false;
+    bool interlayer_current = false;
+    bool interlayer_grain_id = false;
+    bool interlayer_layer_id = false;
+    bool interlayer_grain_misorientation = false;
+    bool interlayer_undercooling_solidification_start = false;
+    bool interlayer_undercooling_current = false;
+    bool interlayer_melt_time_step = false;
+    bool interlayer_crit_time_step = false;
+    bool interlayer_undercooling_change = false;
+    bool interlayer_cell_type = false;
+    bool interlayer_diagonal_length = false;
+    bool interlayer_solidification_event_counter = false;
+    bool interlayer_number_of_solidification_events = false;
+    // True if intralayer_undercooling_solidification_start or interlayer_undercooling_solidification_start is true
+    bool store_solidification_start = false;
+    bool print_front_undercooling = false;
+    // List of layers following which the interlayer fields should be printed (will always include final layer of
+    // simulation)
+    std::vector<int> print_layer_number;
+
+    // Should binary be used for printing vtk data?
+    bool print_binary = false;
+
+    // Should the default RVE data for ExaConstit be printed? If so, with what size?
+    bool print_default_rve = false;
+    int rve_size = 0;
+};
+
+#endif

src/CAinputs.hpp

@@ -6,8 +6,9 @@
 #ifndef EXACA_INPUTS_HPP
 #define EXACA_INPUTS_HPP
 
+#include "CAgrid.hpp"
 #include "CAinfo.hpp"
-#include "CAparsefiles.hpp"
+#include "CAinputdata.hpp"
 #include "CAtimers.hpp"
 
 #include "mpi.h"
@@ -21,145 +22,6 @@
 #include <string>
 #include <vector>
 
-// Structs to organize data within inputs struct
-struct DomainInputs {
-    double deltax = 0.0, deltat = 0.0;
-    // number of CA cells in each direction only initialized here for problem types C, Spot, and SingleGrain
-    int nx = 0, ny = 0, nz = 0;
-    // multilayer problems only
-    int number_of_layers = 1, layer_height = 0;
-    // problem type Spot only
-    int spot_radius = 0;
-};
-
-struct NucleationInputs {
-    // unused for single grain problem type, zero by default
-    double n_max = 0.0;
-    double dtn = 0.0;
-    double dtsigma = 0.0;
-};
-
-struct InterfacialResponseInputs {
-    float freezing_range;
-    float A;
-    float B;
-    float C;
-    float D = 0.0;
-    enum IRFtypes {
-        cubic = 0,
-        quadratic = 1,
-        power = 2,
-    };
-    int function = cubic;
-};
-
-struct TemperatureInputs {
-    // Used for problem type R (by default, all temperature files read during init)
-    bool layerwise_temp_read = false;
-    int temp_files_in_series = 0;
-    std::vector<std::string> temp_paths;
-    // Use for problem types other than R (no temperature files to read) - default to no initial undercooling at
-    // solidification front
-    double G = 0, R = 0;
-    double init_undercooling = 0.0;
-};
-
-struct SubstrateInputs {
-    // problem type C only
-    std::string surface_init_mode = "";
-    // Only used for mode (i)
-    double fract_surface_sites_active = 0.0;
-    // Only used for mode (ii)
-    double surface_site_density = 0.0;
-    // Only used for mode (iii)
-    std::vector<int> grain_locations_x, grain_locations_y, grain_ids;
-    bool fill_bottom_surface = false;
-    // problem type SingleGrain only
-    int single_grain_orientation = 0;
-    // problem types Spot and R only
-    bool use_substrate_file = false;
-    bool baseplate_through_powder = false;
-    std::string substrate_filename = "";
-    double substrate_grain_spacing = 0.0;
-    // defaults to all sites in powder layer initialized with a new grain
-    double powder_active_fraction = 1.0;
-    // Top of baseplate assumed at Z = 0 if not otherwise given
-    double baseplate_top_z = 0.0;
-    // Initial size of octahedra during initialization of an active cell
-    float init_oct_size = 0.01;
-};
-
-struct PrintInputs {
-    // Base name of CA output
-    std::string base_filename = "";
-    // Path to CA output
-    std::string path_to_output = "";
-    // Names of output fields that can be printed to files during or at the end of a simulation
-    std::vector<std::string> fieldnames_key = {"GrainID",
-                                               "LayerID",
-                                               "GrainMisorientation",
-                                               "UndercoolingCurrent",
-                                               "UndercoolingSolidificationStart",
-                                               "MeltTimeStep",
-                                               "CritTimeStep",
-                                               "UndercoolingChange",
-                                               "CellType",
-                                               "DiagonalLength",
-                                               "SolidificationEventCounter",
-                                               "NumberOfSolidificationEvents"};
-    // Fields to be printed during a given layer
-    bool intralayer = false;
-    int intralayer_increment = 1;
-    bool intralayer_idle_frames = false;
-    bool intralayer_grain_id = false;
-    bool intralayer_layer_id = false;
-    bool intralayer_grain_misorientation = false;
-    bool intralayer_undercooling_current = false;
-    bool intralayer_undercooling_solidification_start = false;
-    bool intralayer_melt_time_step = false;
-    bool intralayer_crit_time_step = false;
-    bool intralayer_undercooling_change = false;
-    bool intralayer_cell_type = false;
-    bool intralayer_diagonal_length = false;
-    bool intralayer_solidification_event_counter = false;
-    bool intralayer_number_of_solidification_events = false;
-    // Fields to be printed at end of a layer
-    bool interlayer_full = false;
-    bool interlayer_current = false;
-    bool interlayer_grain_id = false;
-    bool interlayer_layer_id = false;
-    bool interlayer_grain_misorientation = false;
-    bool interlayer_undercooling_solidification_start = false;
-    bool interlayer_undercooling_current = false;
-    bool interlayer_melt_time_step = false;
-    bool interlayer_crit_time_step = false;
-    bool interlayer_undercooling_change = false;
-    bool interlayer_cell_type = false;
-    bool interlayer_diagonal_length = false;
-    bool interlayer_solidification_event_counter = false;
-    bool interlayer_number_of_solidification_events = false;
-    // True if intralayer_undercooling_solidification_start or interlayer_undercooling_solidification_start is true
-    bool store_solidification_start = false;
-    bool print_front_undercooling = false;
-    // List of layers following which the interlayer fields should be printed (will always include final layer of
-    // simulation)
-    std::vector<int> print_layer_number;
-
-    // Should binary be used for printing vtk data?
-    bool print_binary = false;
-
-    // Should the default RVE data for ExaConstit be printed? If so, with what size?
-    bool print_default_rve = false;
-    int rve_size = 0;
-};
-
-// Error if this is not a valid simulation type.
-inline void validSimulationType(std::string simulation_type) {
-    if (simulation_type != "Directional" && simulation_type != "Spot" && simulation_type != "SingleGrain" &&
-        simulation_type != "FromFile" && simulation_type != "FromFinch")
-        throw std::runtime_error("Error: unknown problem type \"" + simulation_type + "\".");
-}
-
 struct Inputs {
 
     std::string simulation_type = "", material_filename = "", grain_orientation_file = "";
@@ -671,17 +533,13 @@ struct Inputs {
 
     // Print a log file for this ExaCA run in json file format, containing information about the run parameters used
     // from the input file as well as the decomposition scheme
-    // Note: Passing external values for inputs like deltax that will later be stored in the grid class, with the grid
-    // class passed to this function
-    void printExaCALog(const int id, const int np, const int ny_local, const int y_offset, const double deltax,
-                       const int number_of_layers, const int layer_height, const int nx, const int ny, const int nz,
-                       Timers timers, const int cycle, const double x_min, const double x_max, const double y_min,
-                       const double y_max, const double z_min, const double z_max, const float vol_fraction_nucleated) {
+    void printExaCALog(const int id, const int np, const int cycle, const Grid grid, Timers timers,
+                       const float vol_fraction_nucleated) {
 
-        int *ny_local_allranks = new int[np];
-        int *y_offset_allranks = new int[np];
-        MPI_Gather(&ny_local, 1, MPI_INT, ny_local_allranks, 1, MPI_INT, 0, MPI_COMM_WORLD);
-        MPI_Gather(&y_offset, 1, MPI_INT, y_offset_allranks, 1, MPI_INT, 0, MPI_COMM_WORLD);
+        std::vector<int> ny_local_allranks(np);
+        std::vector<int> y_offset_allranks(np);
+        MPI_Gather(&grid.ny_local, 1, MPI_INT, ny_local_allranks.data(), 1, MPI_INT, 0, MPI_COMM_WORLD);
+        MPI_Gather(&grid.y_offset, 1, MPI_INT, y_offset_allranks.data(), 1, MPI_INT, 0, MPI_COMM_WORLD);
 
         if (id == 0) {
             std::string FName = print.path_to_output + print.base_filename + ".json";
@@ -697,18 +555,18 @@ struct Inputs {
             exaca_log << "   \"SimulationType\": \"" << simulation_type << "\"," << std::endl;
             exaca_log << "   \"GrainOrientationFile\": \"" << grain_orientation_file << "\"," << std::endl;
             exaca_log << "   \"Domain\": {" << std::endl;
-            exaca_log << "      \"Nx\": " << nx << "," << std::endl;
-            exaca_log << "      \"Ny\": " << ny << "," << std::endl;
-            exaca_log << "      \"Nz\": " << nz << "," << std::endl;
-            exaca_log << "      \"CellSize\": " << deltax << "," << std::endl;
+            exaca_log << "      \"Nx\": " << grid.nx << "," << std::endl;
+            exaca_log << "      \"Ny\": " << grid.ny << "," << std::endl;
+            exaca_log << "      \"Nz\": " << grid.nz << "," << std::endl;
+            exaca_log << "      \"CellSize\": " << grid.deltax << "," << std::endl;
             exaca_log << "      \"TimeStep\": " << domain.deltat << "," << std::endl;
-            exaca_log << "      \"XBounds\": [" << x_min << "," << x_max << "]," << std::endl;
-            exaca_log << "      \"YBounds\": [" << y_min << "," << y_max << "]," << std::endl;
-            exaca_log << "      \"ZBounds\": [" << z_min << "," << z_max << "]";
+            exaca_log << "      \"XBounds\": [" << grid.x_min << "," << grid.x_max << "]," << std::endl;
+            exaca_log << "      \"YBounds\": [" << grid.y_min << "," << grid.y_max << "]," << std::endl;
+            exaca_log << "      \"ZBounds\": [" << grid.z_min << "," << grid.z_max << "]";
             if (simulation_type == "FromFile") {
                 exaca_log << "," << std::endl;
-                exaca_log << "      \"NumberOfLayers\": " << number_of_layers << "," << std::endl;
-                exaca_log << "      \"LayerOffset\": " << layer_height;
+                exaca_log << "      \"NumberOfLayers\": " << grid.number_of_layers << "," << std::endl;
+                exaca_log << "      \"LayerOffset\": " << grid.layer_height;
             }
             else if (simulation_type == "Spot") {
                 exaca_log << "," << std::endl;