/usr/include/gromacs/utility/init.h

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 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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/*! \file
 * \brief
 * Declares functions for initializing the \Gromacs library.
 *
 * Currently, only MPI initialization/finalization management is
 * required, and only if external MPI support is enabled.
 *
 * If MPI is already initialized, we should not call MPI_Init() or
 * MPI_Finalize(). This management object permits \Gromacs test code to
 * nest calls to functions that might normally implement a stand-alone
 * MPI-using tool. It also permits \Gromacs code to be called from code
 * that has already initialized MPI and needs that environment to work
 * and persist after \Gromacs code returns (e.g. \Gromacs tests,
 * external libraries that call \Gromacs code).
 *
 * It does so by maintaining a counter of the number of MPI
 * initializations, and only calling MPI_Init() or MPI_Finalize when
 * it is safe (ie. when the counter is at zero).
 *
 * Thread-MPI initialization and finalization for mdrun is all managed
 * in runner.c.
 *
 * \author Teemu Murtola <teemu.murtola@gmail.com>
 * \inpublicapi
 * \ingroup module_utility
 */
#ifndef GMX_UTILITY_INIT_H
#define GMX_UTILITY_INIT_H

namespace gmx
{

/*! \brief
 * Initializes the \Gromacs library.
 *
 * \param[in] argc  argc value passed to main().
 * \param[in] argv  argv array passed to main().
 *
 * \p argc and \p argv are the command line arguments passed to main().
 * They are allowed to be NULL if \Gromacs is not compiled with MPI, MPI_Init()
 * has already been called, or if the MPI library \Gromacs is compiled against
 * allows it.
 *
 * Does not throw.
 *
 * \ingroup module_utility
 */
void init(int *argc, char ***argv);
/*! \brief
 * Deinitializes the \Gromacs library.
 *
 * Decrements the initialization counter, and calls MPI_Finalize()
 * if \Gromacs is compiled with MPI support and the counter has
 * reached zero.  In that case, it is not possible to reinitialize
 * \Gromacs after calling this function.  Instead, call gmx::init() at
 * a higher level, and note that calls to init can be nested safely.
 *
 * \ingroup module_utility
 */
void finalize();

} // namespace gmx

#endif
libgromacs-dev 2016.1-2 / usr / include / gromacs / utility / init.h
