2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
37 * Tests for solvation.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 #include "../solvate.h"
43 #include "testutils/integrationtests.h"
44 #include "testutils/cmdlinetest.h"
45 #include "gromacs/fileio/futil.h"
51 typedef int (*CMainFunction)(int argc, char *argv[]);
53 //! Test fixture for gmx solvate
54 class SolvateTest : public gmx::test::IntegrationTestFixture
59 : cpFileName(fileManager_.getInputFilePath("spc-and-methanol.gro")),
60 topFileName(fileManager_.getInputFilePath("spc-and-methanol.top")),
61 outputFileName(fileManager_.getTemporaryFilePath("out.gro")),
62 theFunction(gmx_solvate)
64 caller.append("solvate");
65 caller.addOption("-o", outputFileName);
69 //! Name of file to use for -cp
70 std::string cpFileName;
71 //! Name of input file to use for -p (if used)
72 std::string topFileName;
73 //! Name of output file to use for -o
74 std::string outputFileName;
75 //! Helper object for managing the call to gmx_solvate
76 gmx::test::CommandLine caller;
77 //! Points to the function to be tested
78 CMainFunction theFunction;
81 TEST_F(SolvateTest, cs_box_Works)
83 caller.append("-cs"); // use default solvent box
84 caller.addOption("-box", "1.1");
86 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));
89 TEST_F(SolvateTest, cs_cp_Works)
91 caller.append("-cs"); // use default solvent box
92 caller.addOption("-cp", cpFileName);
94 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));
97 TEST_F(SolvateTest, cs_cp_p_Works)
99 caller.append("-cs"); // use default solvent box
100 caller.addOption("-cp", cpFileName);
102 std::string modifiableTopFileName = fileManager_.getTemporaryFilePath(".top");
103 gmx_file_copy(topFileName.c_str(), modifiableTopFileName.c_str(), true);
104 caller.addOption("-p", modifiableTopFileName);
106 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));