* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "copyrite.h"
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/copyrite.h"
-#ifdef HAVE_CONFIG_H
#include "config.h"
-#endif
#include <stdio.h>
#include <stdlib.h>
#ifdef HAVE_LIBMKL
#include <mkl.h>
#endif
-
+#ifdef HAVE_EXTRAE
+#include <extrae_user_events.h>
+#endif
#include <boost/version.hpp>
/* This file is completely threadsafe - keep it that way! */
-#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/random/random.h"
-#include "gromacs/legacyheaders/smalloc.h"
-#include "gromacs/legacyheaders/string2.h"
-#include "gromacs/legacyheaders/vec.h"
-
+#include "buildinfo.h"
#include "gromacs/fft/fft.h"
-#include "gromacs/fileio/futil.h"
#include "gromacs/fileio/strdb.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/random/random.h"
+#include "gromacs/utility/baseversion.h"
+#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/exceptions.h"
+#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
-#include "gromacs/utility/programinfo.h"
-
-#include "buildinfo.h"
+#include "gromacs/utility/programcontext.h"
+#include "gromacs/utility/smalloc.h"
static gmx_bool be_cool(void)
{
{
nhlp = fget_lines(fp, &help);
/* for libraries we can use the low-level close routines */
- ffclose(fp);
+ gmx_ffclose(fp);
rng = gmx_rng_init(gmx_rng_make_seed());
*cqnum = static_cast<int>(nhlp*gmx_rng_uniform_real(rng));
gmx_rng_destroy(rng);
"C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
"Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
"Biophys. J.",
- 101, 2011, "809-817"}
+ 101, 2011, "809-817"},
+ { "Lundborg2014",
+ "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
+ "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
+ "J. Comput. Chem.",
+ 35, 2014, "260-269"},
+ { "Goga2012",
+ "N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
+ "Efficient Algorithms for Langevin and DPD Dynamics",
+ "J. Chem. Theory Comput.",
+ 8, 2012, "3637--3649"}
};
#define NSTR (int)asize(citedb)
fflush(fp);
}
-#ifdef GMX_GIT_VERSION_INFO
-/* Version information generated at compile time. */
-#include "gromacs/utility/gitversion.h"
-#else
-/* Fall back to statically defined version. */
-static const char _gmx_ver_string[] = "VERSION " VERSION;
-#endif
-
const char *GromacsVersion()
{
- return _gmx_ver_string;
+ return gmx_version();
}
const char *ShortProgram(void)
{
+ const char *programName = NULL;
+
try
{
// TODO: Use the display name once it doesn't break anything.
- return gmx::ProgramInfo::getInstance().programName().c_str();
+ programName = gmx::getProgramContext().programName();
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
+
+ return programName;
}
const char *Program(void)
{
try
{
- return gmx::ProgramInfo::getInstance().fullBinaryPath().c_str();
+ return gmx::getProgramContext().fullBinaryPath();
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
}
static void gmx_print_version_info(FILE *fp)
{
- fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
-#ifdef GMX_GIT_VERSION_INFO
- fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
- /* Only print out the branch information if present.
- * The generating script checks whether the branch point actually
- * coincides with the hash reported above, and produces an empty string
- * in such cases. */
- if (_gmx_central_base_hash[0] != 0)
+ fprintf(fp, "Gromacs version: %s\n", gmx_version());
+ const char *const git_hash = gmx_version_git_full_hash();
+ if (git_hash[0] != '\0')
{
- fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
+ fprintf(fp, "GIT SHA1 hash: %s\n", git_hash);
+ }
+ const char *const base_hash = gmx_version_git_central_base_hash();
+ if (base_hash[0] != '\0')
+ {
+ fprintf(fp, "Branched from: %s\n", base_hash);
}
-#endif
#ifdef GMX_DOUBLE
fprintf(fp, "Precision: double\n");
#define gmx_stringify2(x) #x
#define gmx_stringify(x) gmx_stringify2(x)
fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
- fprintf(fp, "CPU acceleration: %s\n", GMX_CPU_ACCELERATION_STRING);
+#ifndef __MIC__
+ fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
+#else
+ fprintf(fp, "SIMD instructions: %s\n", "Intel MIC");
+#endif
fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
#ifdef HAVE_RDTSCP
#else
fprintf(fp, "TNG support: disabled\n");
#endif
+#ifdef HAVE_EXTRAE
+ unsigned major, minor, revision;
+ Extrae_get_version(&major, &minor, &revision);
+ fprintf(fp, "Tracing support: enabled. Using Extrae-%d.%d.%d\n", major, minor, revision);
+#else
+ fprintf(fp, "Tracing support: disabled\n");
+#endif
+
fprintf(fp, "Built on: %s\n", BUILD_TIME);
fprintf(fp, "Built by: %s\n", BUILD_USER);
#endif
}
+#ifdef GMX_DOUBLE
+void gmx_is_double_precision()
+{
+ /* allow precision detection */
+}
+#else
+void gmx_is_single_precision()
+{
+ /* allow precision detection */
+}
+#endif
+
namespace gmx
{
{
}
-void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo)
+void printBinaryInformation(FILE *fp,
+ const ProgramContextInterface &programContext)
{
- printBinaryInformation(fp, programInfo, BinaryInformationSettings());
+ printBinaryInformation(fp, programContext, BinaryInformationSettings());
}
-void printBinaryInformation(FILE *fp, const ProgramInfo &programInfo,
+void printBinaryInformation(FILE *fp,
+ const ProgramContextInterface &programContext,
const BinaryInformationSettings &settings)
{
const char *prefix = settings.prefix_;
#ifdef GMX_DOUBLE
precisionString = " (double precision)";
#endif
- const std::string &name = programInfo.displayName();
+ const char *const name = programContext.displayName();
if (settings.bGeneratedByHeader_)
{
fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
// TODO: It would be nice to know here whether we are really running a
// Gromacs binary or some other binary that is calling Gromacs; we
// could then print "%s is part of GROMACS" or some alternative text.
- fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
- GromacsVersion(), precisionString, suffix);
+ fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
+ gmx_version(), precisionString, suffix);
fprintf(fp, "\n");
printCopyright(fp);
fprintf(fp, "\n");
}
- fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name.c_str(),
- GromacsVersion(), precisionString, suffix);
- fprintf(fp, "%sExecutable: %s%s\n", prefix,
- programInfo.fullBinaryPath().c_str(), suffix);
- fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
- prefix, suffix, prefix, programInfo.commandLine().c_str(), suffix);
+ fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
+ gmx_version(), precisionString, suffix);
+ const char *const binaryPath = programContext.fullBinaryPath();
+ if (binaryPath != NULL && binaryPath[0] != '\0')
+ {
+ fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
+ }
+ const char *const libraryPath = programContext.defaultLibraryDataPath();
+ if (libraryPath != NULL && libraryPath[0] != '\0')
+ {
+ fprintf(fp, "%sLibrary dir: %s%s\n", prefix, libraryPath, suffix);
+ }
+ const char *const commandLine = programContext.commandLine();
+ if (commandLine != NULL && commandLine[0] != '\0')
+ {
+ fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
+ prefix, suffix, prefix, commandLine, suffix);
+ }
if (settings.bExtendedInfo_)
{
GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff