#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2015,2016,2019, by the GROMACS development team, led by
+# Copyright (c) 2015,2016,2019,2020, by the GROMACS development team, led by
# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
# and including many others, as listed in the AUTHORS file in the
# top-level source directory and at http://www.gromacs.org.
# the research papers on the package. Check out http://www.gromacs.org.
gmx_add_libgromacs_sources(
- densityfitting.cpp
- densityfittingamplitudelookup.cpp
- densityfittingforceprovider.cpp
- densityfittingoptions.cpp
- densityfittingoutputprovider.cpp
- densityfittingparameters.cpp
electricfield.cpp
)
+add_subdirectory(densityfitting)
+
if (BUILD_TESTING)
add_subdirectory(tests)
endif()
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2020, by the GROMACS development team, led by
+# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+# and including many others, as listed in the AUTHORS file in the
+# top-level source directory and at http://www.gromacs.org.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS 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
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+gmx_add_libgromacs_sources(
+ densityfitting.cpp
+ densityfittingamplitudelookup.cpp
+ densityfittingforceprovider.cpp
+ densityfittingoptions.cpp
+ densityfittingoutputprovider.cpp
+ densityfittingparameters.cpp
+ )
+
+if (BUILD_TESTING)
+ add_subdirectory(tests)
+endif()
#include "densityfittingoptions.h"
-#include "gromacs/applied_forces/densityfitting.h"
+#include "gromacs/applied_forces/densityfitting/densityfitting.h"
#include "gromacs/math/densityfit.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/optionsection.h"
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2020, by the GROMACS development team, led by
+# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+# and including many others, as listed in the AUTHORS file in the
+# top-level source directory and at http://www.gromacs.org.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS 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
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+gmx_add_unit_test(DensityFittingAppliedForcesUnitTest density_fitting_applied_forces-test
+ CPP_SOURCE_FILES
+ densityfitting.cpp
+ densityfittingoptions.cpp
+ densityfittingamplitudelookup.cpp
+ )
*/
#include "gmxpre.h"
-#include "gromacs/applied_forces/densityfitting.h"
+#include "gromacs/applied_forces/densityfitting/densityfitting.h"
#include <gtest/gtest.h>
*/
#include "gmxpre.h"
-#include "gromacs/applied_forces/densityfittingamplitudelookup.h"
+#include "gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h"
#include <vector>
*/
#include "gmxpre.h"
-#include "gromacs/applied_forces/densityfittingoptions.h"
+#include "gromacs/applied_forces/densityfitting/densityfittingoptions.h"
#include <string>
#include <vector>
gmx_add_unit_test(AppliedForcesUnitTest applied_forces-test
CPP_SOURCE_FILES
- densityfitting.cpp
- densityfittingoptions.cpp
- densityfittingamplitudelookup.cpp
electricfield.cpp
)
#include <memory>
-#include "gromacs/applied_forces/densityfitting.h"
#include "gromacs/applied_forces/electricfield.h"
+#include "gromacs/applied_forces/densityfitting/densityfitting.h"
#include "gromacs/imd/imd.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/mdtypes/imdmodule.h"
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff