2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014,2015,2017,2018, 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>
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
45 #include "gromacs/gmxpreprocess/solvate.h"
47 #include "gromacs/utility/futil.h"
48 #include "gromacs/utility/textreader.h"
50 #include "testutils/cmdlinetest.h"
51 #include "testutils/conftest.h"
52 #include "testutils/refdata.h"
53 #include "testutils/testfilemanager.h"
54 #include "testutils/textblockmatchers.h"
59 using gmx::test::CommandLine;
60 using gmx::test::ConfMatch;
61 using gmx::test::ExactTextMatch;
63 class SolvateTest : public gmx::test::CommandLineTestBase
68 setOutputFile("-o", "out.gro", ConfMatch());
71 void runTest(const CommandLine &args)
73 CommandLine &cmdline = commandLine();
76 ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
81 TEST_F(SolvateTest, cs_box_Works)
83 // use default solvent box (-cs without argument)
84 const char *const cmdline[] = {
85 "solvate", "-cs", "-box", "1.1"
87 runTest(CommandLine(cmdline));
90 TEST_F(SolvateTest, cs_cp_Works)
92 // use default solvent box (-cs without argument)
93 const char *const cmdline[] = {
96 setInputFile("-cp", "spc-and-methanol.gro");
97 runTest(CommandLine(cmdline));
100 TEST_F(SolvateTest, cs_cp_p_Works)
102 // use default solvent box (-cs without argument)
103 const char *const cmdline[] = {
106 setInputFile("-cp", "spc-and-methanol.gro");
108 // TODO: Consider adding a convenience method for this.
109 std::string topFileName = gmx::test::TestFileManager::getInputFilePath("spc-and-methanol.top");
110 std::string modifiableTopFileName = fileManager().getTemporaryFilePath(".top");
111 gmx_file_copy(topFileName.c_str(), modifiableTopFileName.c_str(), true);
112 commandLine().addOption("-p", modifiableTopFileName);
114 runTest(CommandLine(cmdline));
117 TEST_F(SolvateTest, shell_Works)
119 // use default solvent box (-cs without argument)
120 const char *const cmdline[] = {
123 setInputFile("-cp", "spc-and-methanol.gro");
124 commandLine().addOption("-shell", 1.0);
126 runTest(CommandLine(cmdline));
129 TEST_F(SolvateTest, update_Topology_Works)
131 // use solvent box with 2 solvents, check that topology has been updated
132 const char *const cmdline[] = {
135 setInputFile("-cs", "mixed_solvent.gro");
136 setInputFile("-cp", "simple.gro");
138 // TODO: Consider adding a convenience method for this.
139 // Copies topology file to where it would be found as an output file, so the copied
140 // .top file is used as both input and output
141 std::string topFileName = gmx::test::TestFileManager::getInputFilePath("simple.top");
142 std::string modifiableTopFileName = fileManager().getTemporaryFilePath("simple.top");
143 gmx_file_copy(topFileName.c_str(), modifiableTopFileName.c_str(), true);
144 setOutputFile("-p", "simple.top", ExactTextMatch());
146 runTest(CommandLine(cmdline));