apps/benchmarks/CNT/CMakeLists.txt

+waLBerla_link_files_to_builddir( *.dat )
+
+waLBerla_add_executable( NAME 01_cnt_film
+   FILES 01_cnt_film.cpp
+        Config.cpp
+        FilmSpecimen.cpp
+        InitializeCNTs.cpp
+        SQLProperties.cpp
+        Statistics.cpp
+      DEPENDS walberla::blockforest walberla::core walberla::mesa_pd walberla::sqlite walberla::vtk )

apps/benchmarks/CNT/Config.h

+//======================================================================================================================
+//
+//  This file is part of waLBerla. waLBerla is free software: you can
+//  redistribute it and/or modify it under the terms of the GNU General Public
+//  License as published by the Free Software Foundation, either version 3 of
+//  the License, or (at your option) any later version.
+//
+//  waLBerla is distributed in the hope that it will be useful, but WITHOUT
+//  ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+//  FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
+//  for more details.
+//
+//  You should have received a copy of the GNU General Public License along
+//  with waLBerla (see COPYING.txt). If not, see <http://www.gnu.org/licenses/>.
+//
+//! \file
+//! \author Igor Ostanin <i.ostanin@skoltech.ru>
+//! \author Grigorii Drozdov <drozd013@umn.edu>
+//! \author Sebastian Eibl <sebastian.eibl@fau.de>
+//
+//======================================================================================================================
+
+#pragma once
+
+#include "mesa_pd/data/ParticleStorage.h"
+
+namespace walberla {
+namespace mesa_pd {
+
+enum class IO_MODE {REDUCE_TO_ROOT, USE_MPI_IO, ONE_FILE_PER_RANK};
+
+void saveConfig(const shared_ptr<data::ParticleStorage>& ps,
+                const std::string& filename,
+                const IO_MODE io_mode);
+
+} //namespace mesa_pd
+} //namespace walberla
\ No newline at end of file

apps/benchmarks/CNT/GenerateFilmSpecimen.py

+#! /usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+from FilmSpecimenGenerator import Config
+
+cfg = Config()
+cfg.add_parameter("sizeX",                    "real_t",     "0",     "Specimen length (x direction)")
+cfg.add_parameter("sizeY",                    "real_t",     "0",     "Specimen length (y direction)")
+cfg.add_parameter("sizeZ",                    "real_t",     "0",     "Specimen length (z direction)")
+cfg.add_parameter("oopp",                     "bool",       "false", "Specimen out-of-plane periodicity (0 - film, 1 - cnt material)")
+cfg.add_parameter("numBlocksX",               "uint_t",     "1",     "Number of blocks in x direction")
+cfg.add_parameter("numBlocksY",               "uint_t",     "1",     "Number of blocks in y direction")
+cfg.add_parameter("numBlocksZ",               "uint_t",     "1",     "Number of blocks in z direction")
+cfg.add_parameter("min_OOP",                  "real_t",     "0",     "Out-of-plane angle minimum")
+cfg.add_parameter("max_OOP",                  "real_t",     "0",     "Out-of-plane angle maximum")
+cfg.add_parameter("numCNTs",                  "int",        "0",     "Number of CNTs")
+cfg.add_parameter("numSegs",                  "int",        "0",     "Number of segments in a CNT")
+cfg.add_parameter("spacing",                  "real_t",     "0",     "Segment half-spacing")
+cfg.add_parameter("localDamping",             "real_t",     "0",     "Local damping coefficient")
+cfg.add_parameter("viscousDamping",           "real_t",     "0",     "Viscous damping coefficient")
+cfg.add_parameter("seed",                     "uint_t",     "0",     "random generator seed")
+cfg.add_parameter("vdW",                      "int",        "0",     "type of vdW interaction model")
+cfg.add_parameter("simulationSteps",          "int",        "0",     "Relaxation duration")
+cfg.add_parameter("saveVTKEveryNthStep",      "int",        "0",     "timesteps between saving VTK outputs")
+cfg.add_parameter("saveEnergyEveryNthStep",   "int",        "0",     "timesteps between saving energies")
+cfg.add_parameter("saveConfEveryNthStep",     "int",        "0",     "timesteps between saving confs")
+cfg.add_parameter("vtkFolder",                "std::string", '"."',   "Folder for VTK files")
+cfg.add_parameter("energyFolder",             "std::string", '"."',   "Folder for energy files")
+cfg.add_parameter("confFolder",               "std::string", '"."',   "Folder for conf files")
+cfg.add_parameter("useMPIIO",                 "bool",       "false", "Write a single file instead of one file per process")
+cfg.add_parameter("sqlFile",                  "std::string", '"cnt.sqlite"',   "database file")
+cfg.add_parameter("initialConfigurationFile", "std::string", '""',   "restart from checkpoint")
+
+cfg.generate()
+
+