More analysis IV add breakup verification

docs/source/testcases/collisions.rst

@@ -20,12 +20,13 @@ and source directory in ``/home/m/m300950/validating_cleo/src/``:
       /home/m/m300950/validating_cleo/src/ \
       /work/mh0731/m300950/validating_cleo/build
 
-Then compile the example with:
+Then compile the example with the ``colls_golovin`` and ``colls_long`` and ``colls_testikstraub``
+executables with:
 
 .. code-block:: console
 
   $ ./scripts/compile_only.sh \
-      colls_golovin \
+      [colls_golovin or colls_long or colls_testikstraub] \
       openmp \
       intel \
       /home/m/m300950/validating_cleo/src/ \
@@ -52,7 +53,7 @@ conditions, you would run:
 Run Model
 ---------
 
-Use ``./scripts/run.sh`` to run the executable (or ``./scripts/run_gpu.sh`` for gpu SLURM settings).
+Use ``./scripts/run_allcollisions.sh`` to run all the executables.
 E.g.
 
 .. code-block:: console
@@ -74,3 +75,44 @@ E.g.
       /work/mh0731/m300950/validating_cleo/build/share/collisions/dimlessGBxboundaries.dat \
       /work/mh0731/m300950/validating_cleo/build/bin/collisions \
       /work/mh0731/m300950/validating_cleo/build/bin/collisions
+
+
+Breakup Comparison
+------------------
+
+To compare the results of the collision test cases including breakup, first build and compile the
+breakup excutables ``colls_testikstraub``, ``colls_straub_schlottke``, ``colls_straub_fixednfrags`` and
+``constcoalbu_fixednfrags`` as above, as well as the long executable ``colls_long``.
+
+The generate the initial conditons similarly but with the ``initconds_compare_breakup.py`` script
+and ``config_compare_breakup.yaml``.
+E.g.
+
+.. code-block:: console
+
+  $ python ./scripts/collisions/initconds_compare_breakup.py \
+      /home/m/m300950/CLEO \
+      /work/mh0731/m300950/validating_cleo/build \
+      /home/m/m300950/validating_cleo/src/collisions/config_compare_breakup.yaml \
+      TRUE TRUE
+
+Similarly use ``./scripts/run_compare_breakup.sh`` to run the executables.
+E.g.
+
+.. code-block:: console
+
+  $ ./scripts/collisions/run_compare_breakup.sh \
+      /work/mh0731/m300950/validating_cleo/build \
+      openmp
+
+Similarly plot the results of the model runs using the python script
+``./scripts/collisions/plot_compare_breakup.py``.
+E.g.
+
+.. code-block:: console
+
+  $ python ./scripts/collisions/plot_compare_breakup.py`` \
+      /home/m/m300950/CLEO \
+      /work/mh0731/m300950/validating_cleo/build/share/collisions/dimlessGBxboundaries_bucomp.dat \
+      /work/mh0731/m300950/validating_cleo/build/bin/collisions \
+      /work/mh0731/m300950/validating_cleo/build/bin/collisions

scripts/collisions/initconds.py

@@ -9,15 +9,15 @@
 Author: Clara Bayley (CB)
 Additional Contributors:
 -----
-Last Modified: Wednesday 16th April 2025
+Last Modified: Monday 9th March 2026
 Modified By: CB
 -----
 License: BSD 3-Clause "New" or "Revised" License
 https://opensource.org/licenses/BSD-3-Clause
 -----
 File Description:
 Script generates input files for CLEO 0-D box model with
-mono-size droplet distribution as in S. Arabas and S. Shima 2017.
+mono-size droplet distribution as S. Shima et al. 2009.
 E.g. execute
 ``
 python ./scripts/collisions/initconds.py ~/CLEO/ /work/mh0731/m300950/validating_cleo/build \

scripts/collisions/initconds_compare_breakup.py

@@ -0,0 +1,96 @@
+"""
+Copyright (c) 2025 MPI-M, Clara Bayley
+
+
+----- ValidatingCLEO -----
+File: initconds_compare_breakup.py
+Project: collisions
+Created Date: Wednesday 16th April 2025
+Author: Clara Bayley (CB)
+Additional Contributors:
+-----
+Last Modified: Monday 9th March 2026
+Modified By: CB
+-----
+License: BSD 3-Clause "New" or "Revised" License
+https://opensource.org/licenses/BSD-3-Clause
+-----
+File Description:
+Script generates input files for CLEO 0-D box model with
+droplet distribution as in Shima et al. 2009 for
+comparison study with de Jong et al. 2023.
+E.g. execute
+``
+python ./scripts/collisions/initconds_compare_breakup.py ~/CLEO/ /work/mh0731/m300950/validating_cleo/build \
+        /home/m/m300950/validating_cleo/src/collisions/config.yaml False False
+``
+"""
+
+
+import argparse
+import sys
+from pathlib import Path
+
+# for imports from collisions src module
+sys.path.append(str(Path(__file__).resolve().parents[2] / "src"))
+import collisions.initconds_compare_breakup as iccb
+
+
+def main(path2pySD, path2build, original_config, isfigures=[False, False]):
+    if not (
+        path2build.is_dir()
+        and all([(path2build / f"{d}").is_dir() for d in ["tmp", "share", "bin"]])
+    ):
+        raise OSError(
+            "Your build directory and bin, tmp, and share subdirectories do not exist"
+        )
+    else:
+        for d in ["tmp", "share", "bin"]:
+            path2dir = path2build / f"{d}" / "collisions"
+            path2dir.mkdir(exist_ok=True)
+
+    config_filenames = iccb.generate_configurations(
+        path2pySD, path2build, original_config
+    )
+
+    iccb.gridbox_boundaries(path2pySD, config_filenames[0], isfigures=isfigures)
+
+    for cf in config_filenames:
+        iccb.initial_superdroplet_conditions(path2pySD, cf, isfigures=isfigures)
+
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser()
+    parser.add_argument(
+        "path2pySD", type=Path, help="Absolute path for CLEO (for pySD)"
+    )
+    parser.add_argument(
+        "path2build", type=Path, help="Absolute path for build directory"
+    )
+    parser.add_argument(
+        "original_config", type=Path, help="Absolute path for original config file"
+    )
+    parser.add_argument(
+        "is_plotfigs",
+        type=str,
+        choices=["TRUE", "FALSE"],
+        help="=='TRUE' then make initial condition figures",
+    )
+    parser.add_argument(
+        "is_savefigs",
+        type=str,
+        choices=["TRUE", "FALSE"],
+        help="=='TRUE' then save initial condition figures",
+    )
+    args = parser.parse_args()
+
+    path2pySD = args.path2pySD
+    path2build = args.path2build
+    original_config = args.original_config
+    isfigures = [False, False]
+    if args.is_plotfigs == "TRUE":
+        isfigures[0] = True
+    if args.is_savefigs == "TRUE":
+        isfigures[1] = True
+
+    main(path2pySD, path2build, original_config, isfigures=isfigures)

scripts/collisions/plot_compare_breakup.py

@@ -0,0 +1,71 @@
+"""
+Copyright (c) 2025 MPI-M, Clara Bayley
+
+
+----- ValidatingCLEO -----
+File: plot_compare_breakup.py
+Project: collisions
+Created Date: Wednesday 16th April 2025
+Author: Clara Bayley (CB)
+Additional Contributors:
+-----
+Last Modified: Monday 9th March 2026
+Modified By: CB
+-----
+License: BSD 3-Clause "New" or "Revised" License
+https://opensource.org/licenses/BSD-3-Clause
+-----
+File Description:
+Script to plot Figures from de Jong et al. 2023 to compare breakup methods
+using results from CLEO 0-D collisions-only box model.
+"""
+
+
+import argparse
+import sys
+from pathlib import Path
+
+# for imports from collisions src module
+sys.path.append(str(Path(__file__).resolve().parents[2] / "src"))
+import collisions.plot_compare_breakup as breakupplt
+
+
+def main(path2CLEO, grid_filename, path2bin, path4figs):
+    datasets = {}
+    setups = {}
+    for r in range(9):
+        datasets[r] = path2bin / f"sol_bucomp_{r}.zarr"
+        setups[r] = path2bin / f"setup_bucomp_{r}.txt"
+
+    fig1, fig2, fig3 = breakupplt.plot_compare_breakup(
+        path2CLEO, grid_filename, datasets, setups
+    )
+
+    savename = path4figs / "dejong2023_fig7a_as_timeseries.png"
+    fig1.savefig(savename, dpi=400, bbox_inches="tight", facecolor="w")
+    print("Figure .png saved as: " + str(savename))
+
+    savename = path4figs / "dejong2023_fig7a.pdf"
+    fig2.savefig(savename, dpi=400, bbox_inches="tight", facecolor="w")
+    print("Figure .pdf saved as: " + str(savename))
+
+    savename = path4figs / "dejong2023_fig8.pdf"
+    fig3.savefig(savename, dpi=400, bbox_inches="tight", facecolor="w")
+    print("Figure .pdf saved as: " + str(savename))
+
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser()
+    parser.add_argument("path2CLEO", type=Path, help="Absolute path of CLEO (for pySD)")
+    parser.add_argument(
+        "grid_filename", type=Path, help="Absolute path of .dat grid file"
+    )
+    parser.add_argument(
+        "path2bin", type=Path, help="Absolute path to dataset and setup files"
+    )
+    parser.add_argument(
+        "path4figs", type=Path, help="Absolute path for directory to save plots in"
+    )
+    args = parser.parse_args()
+
+    main(args.path2CLEO, args.grid_filename, args.path2bin, args.path4figs)

scripts/collisions/run_compare_breakup.sh

@@ -0,0 +1,74 @@
+#!/bin/bash
+#SBATCH --job-name=compare_breakup
+#SBATCH --partition=compute
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --cpus-per-task=128
+#SBATCH --mem=940M
+#SBATCH --time=04:00:00
+#SBATCH [email protected]
+#SBATCH --mail-type=FAIL
+#SBATCH --account=mh0731
+#SBATCH --output=./compare_breakup_out.%j.out
+#SBATCH --error=./compare_breakup_err.%j.out
+
+### ------------------ input parameters ---------------- ###
+### ----- You need to edit these lines to specify ------ ###
+### ----- your build configuration and executables ----- ###
+### ---------------------------------------------------- ###
+path2build=${1:-/work/mh0731/m300950/validating_cleo/build}     # should be absolute path
+buildtype=${2:-openmp}                                          # "serial", "threads", "openmp" or "cuda"
+
+SCRIPT_DIR=/home/m/m300950/validating_cleo/scripts
+runscript=${SCRIPT_DIR}/run.sh
+### ---------------------------------------------------- ###
+
+### ------------ run long executable ---------- ###
+for run in 0; do
+  runcmd="${runscript} ${path2build} ${buildtype} \
+            /work/mh0731/m300950/validating_cleo/build/collisions/colls_long \
+            /work/mh0731/m300950/validating_cleo/build/tmp/collisions/config_bucomp_${run}.yaml"
+  echo ${runcmd}
+  eval ${runcmd}
+done;
+### -------------------------------------------------- ###
+
+### ------------ run tesikstraub executable ---------- ###
+for run in 1; do
+  runcmd="${runscript} ${path2build} ${buildtype} \
+            /work/mh0731/m300950/validating_cleo/build/collisions/colls_testikstraub \
+            /work/mh0731/m300950/validating_cleo/build/tmp/collisions/config_bucomp_${run}.yaml"
+  echo ${runcmd}
+  eval ${runcmd}
+done;
+### -------------------------------------------------- ###
+
+### ------------ run straub_schlottke executable ---------- ###
+for run in 2; do
+  runcmd="${runscript} ${path2build} ${buildtype} \
+            /work/mh0731/m300950/validating_cleo/build/collisions/colls_straub_schlottke \
+            /work/mh0731/m300950/validating_cleo/build/tmp/collisions/config_bucomp_${run}.yaml"
+  echo ${runcmd}
+  eval ${runcmd}
+done;
+### -------------------------------------------------- ###
+
+### ------------ run straub_fixednfrags executable ---------- ###
+for run in 3 4 5; do
+  runcmd="${runscript} ${path2build} ${buildtype} \
+            /work/mh0731/m300950/validating_cleo/build/collisions/colls_straub_fixednfrags \
+            /work/mh0731/m300950/validating_cleo/build/tmp/collisions/config_bucomp_${run}.yaml"
+  echo ${runcmd}
+  eval ${runcmd}
+done;
+### -------------------------------------------------- ###
+
+### ------------ run constcoalbu_fixednfrags executable ---------- ###
+for run in 6 7 8; do
+  runcmd="${runscript} ${path2build} ${buildtype} \
+            /work/mh0731/m300950/validating_cleo/build/collisions/colls_constcoalbu_fixednfrags \
+            /work/mh0731/m300950/validating_cleo/build/tmp/collisions/config_bucomp_${run}.yaml"
+  echo ${runcmd}
+  eval ${runcmd}
+done;
+### -------------------------------------------------- ###

src/collisions/CMakeLists.txt

@@ -63,3 +63,57 @@ set_target_properties(${exec} PROPERTIES
   CMAKE_CXX_STANDARD_REQUIRED ON
   CMAKE_CXX_EXTENSIONS ON
   CXX_STANDARD 20)
+
+### create primary executable 3 ###
+set(exec colls_straub_schlottke)
+add_executable(${exec} EXCLUDE_FROM_ALL "main_straub_schlottke.cpp")
+
+# Add directories and link libraries to target
+target_link_libraries(${exec} PRIVATE cartesiandomain "${CLEOLIBS}")
+target_link_libraries(${exec} PUBLIC Kokkos::kokkos)
+target_include_directories(${exec} PRIVATE "${CLEO_SOURCE_DIR}/libs") # CLEO libs directory
+
+# set specific C++ compiler options for target (optional)
+#target_compile_options(${exec} PRIVATE)
+
+# set compiler properties for target(s)
+set_target_properties(${exec} PROPERTIES
+  CMAKE_CXX_STANDARD_REQUIRED ON
+  CMAKE_CXX_EXTENSIONS ON
+  CXX_STANDARD 20)
+
+### create primary executable 3 ###
+set(exec colls_straub_fixednfrags)
+add_executable(${exec} EXCLUDE_FROM_ALL "main_straub_fixednfrags.cpp")
+
+# Add directories and link libraries to target
+target_link_libraries(${exec} PRIVATE cartesiandomain "${CLEOLIBS}")
+target_link_libraries(${exec} PUBLIC Kokkos::kokkos)
+target_include_directories(${exec} PRIVATE "${CLEO_SOURCE_DIR}/libs") # CLEO libs directory
+
+# set specific C++ compiler options for target (optional)
+#target_compile_options(${exec} PRIVATE)
+
+# set compiler properties for target(s)
+set_target_properties(${exec} PROPERTIES
+  CMAKE_CXX_STANDARD_REQUIRED ON
+  CMAKE_CXX_EXTENSIONS ON
+  CXX_STANDARD 20)
+
+  ### create primary executable 3 ###
+set(exec colls_constcoalbu_fixednfrags)
+add_executable(${exec} EXCLUDE_FROM_ALL "main_constcoalbu_fixednfrags.cpp")
+
+# Add directories and link libraries to target
+target_link_libraries(${exec} PRIVATE cartesiandomain "${CLEOLIBS}")
+target_link_libraries(${exec} PUBLIC Kokkos::kokkos)
+target_include_directories(${exec} PRIVATE "${CLEO_SOURCE_DIR}/libs") # CLEO libs directory
+
+# set specific C++ compiler options for target (optional)
+#target_compile_options(${exec} PRIVATE)
+
+# set compiler properties for target(s)
+set_target_properties(${exec} PROPERTIES
+  CMAKE_CXX_STANDARD_REQUIRED ON
+  CMAKE_CXX_EXTENSIONS ON
+  CXX_STANDARD 20)

src/collisions/config.yaml

@@ -57,3 +57,8 @@ outputdata:
   setup_filename: XXX                                           # .txt filename to copy configuration to
   zarrbasedir: XXX                                              # zarr store base directory
   maxchunk: 2500000                                             # maximum no. of elements in chunks of zarr store array
+
+microphysics:
+  coalescence:
+    constcoaleff:
+      coaleff: 1.0                                              # constant coalescence efficiency