Merge branch 'master' into pygromacs

[alexxy/gromacs.git] / src / testutils / xvgtest.cpp

diff --git a/src/testutils/xvgtest.cpp b/src/testutils/xvgtest.cpp
new file mode 100644 (file)
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+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2015, 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
+ * Implements routine to check the content of xvg files.
+ *
+ * \author David van der Spoel <david.vanderspoel@icm.uu.se>
+ * \ingroup module_testutils
+ */
+#include "gmxpre.h"
+
+#include "xvgtest.h"
+
+#include <cerrno>
+#include <cstdlib>
+
+#include <vector>
+
+#include "gromacs/utility/gmxassert.h"
+#include "gromacs/utility/stringutil.h"
+#include "gromacs/utility/textstream.h"
+
+#include "testutils/refdata.h"
+#include "testutils/testasserts.h"
+
+namespace gmx
+{
+
+namespace test
+{
+
+void checkXvgFile(TextInputStream      *input,
+                  TestReferenceChecker *checker)
+{
+    std::string line;
+    int         nrow = 0;
+
+    while (input->readLine(&line))
+    {
+        if (!((line.find("#") != line.npos) ||
+              (line.find("@") != line.npos)))
+        {
+            std::vector<std::string> split = splitString(line);
+            std::vector<real>        row;
+
+            for (std::vector<std::string>::iterator si = split.begin();
+                 (si < split.end()); ++si)
+            {
+                const char *ptr = si->c_str();
+                char       *endptr;
+                errno = 0;
+                double      dval = std::strtod(ptr, &endptr);
+                if (errno == ERANGE)
+                {
+                    GMX_THROW(InvalidInputError("Invalid value: '" + *si
+                                                + "'; it causes an overflow/underflow"));
+                }
+                if (*ptr == '\0' || *endptr != '\0')
+                {
+                    GMX_THROW(InvalidInputError("Invalid value: '" + *si
+                                                + "'; expected a number"));
+                }
+                row.push_back(dval);
+            }
+            std::string buf = formatString("Row%d", nrow++);
+            checker->checkSequence(row.begin(), row.end(), buf.c_str());
+        }
+    }
+    std::string buf = formatString("Row%d", nrow++);
+    checker->checkPresent(false, buf.c_str());
+}
+
+} // namespace test
+
+} // namespace gmx