--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2019, 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.
+ */
+/*! \internal \file
+ * \brief
+ * Tests for gmx make_ndx.
+ *
+ * \author R. Thomas Ullmann <tullman@gwdg.de>
+ */
+#include "gmxpre.h"
+
+#include "gromacs/gmxana/gmx_ana.h"
+
+#include "testutils/cmdlinetest.h"
+#include "testutils/stdiohelper.h"
+#include "testutils/testfilemanager.h"
+#include "testutils/textblockmatchers.h"
+
+namespace
+{
+
+class GmxMakeNdx : public gmx::test::CommandLineTestBase
+{
+ public:
+ /*! \brief runs the test for the filename prefix \p sysName from the simulation data base
+ \param[in] sysName file name prefix sysName.g96 must be present in the simulation database
+ */
+ void runTest(const std::string &sysName)
+ {
+ auto &cmdline = commandLine();
+ auto groFileName = sysName + ".g96";
+ std::string ndxFileName = sysName + ".ndx";
+ setInputFile("-f", groFileName);
+ setOutputFile("-o", ndxFileName.c_str(), gmx::test::ExactTextMatch());
+
+ gmx::test::StdioTestHelper stdioHelper(&fileManager());
+ stdioHelper.redirectStringToStdin("q\n");
+
+ ASSERT_EQ(0, gmx_make_ndx(cmdline.argc(), cmdline.argv()));
+ checkOutputFiles();
+ }
+};
+
+TEST_F(GmxMakeNdx, WritesDefaultProteinIndexGroups)
+{
+ std::string sysName("villin");
+ runTest(sysName);
+}
+
+} // namespace
--- /dev/null
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+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
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+[ SideChain-H ]
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+ 256
+]]></String>
+ </File>
+ </OutputFiles>
+</ReferenceData>
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff