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37 * Declares functions for initializing the \Gromacs library.
39 * Currently, only MPI initialization/finalization management is
40 * required, and only if external MPI support is enabled.
42 * If MPI is already initialized, we should not call MPI_Init() or
43 * MPI_Finalize(). This management object permits \Gromacs test code to
44 * nest calls to functions that might normally implement a stand-alone
45 * MPI-using tool. It also permits \Gromacs code to be called from code
46 * that has already initialized MPI and needs that environment to work
47 * and persist after \Gromacs code returns (e.g. \Gromacs tests,
48 * external libraries that call \Gromacs code).
50 * It does so by maintaining a counter of the number of MPI
51 * initializations, and only calling MPI_Init() or MPI_Finalize when
52 * it is safe (ie. when the counter is at zero).
54 * Thread-MPI initialization and finalization for mdrun is all managed
57 * \author Teemu Murtola <teemu.murtola@gmail.com>
59 * \ingroup module_utility
61 #ifndef GMX_UTILITY_INIT_H
62 #define GMX_UTILITY_INIT_H
64 // Forward declaration of class ProgramInfo is not sufficient for MSVC if
65 // the return value of init() is ignored(!)
66 #include "programinfo.h"
72 * Initializes the \Gromacs library with explicit binary name.
74 * \param[in] realBinaryName Name of the binary
75 * (without Gromacs binary suffix or .exe on Windows).
76 * \param[in] argc argc value passed to main().
77 * \param[in] argv argv array passed to main().
78 * \returns Reference to initialized program information object.
80 * This overload is provided for cases where the program may be invoked
81 * through a symlink, and it is necessary to know the real name of the
84 * Currently, this is tailored for use in command-line/standalone applications.
85 * Some additional thought may be required to make it generally usable.
87 * The command line arguments are communicated so that they can be
88 * parsed on each processor.
89 * Arguments are the number of command line arguments, and a pointer to the
90 * array of argument strings. Both are allowed to be NULL.
92 * Does not throw. Terminates the program on out-of-memory error.
94 * \ingroup module_utility
96 ProgramInfo &init(const char *realBinaryName, int *argc, char ***argv);
98 * Initializes the \Gromacs library.
100 * \param[in] argc argc value passed to main().
101 * \param[in] argv argv array passed to main().
102 * \returns Reference to initialized program information object.
104 * Does not throw. Terminates the program on out-of-memory error.
106 * \ingroup module_utility
108 ProgramInfo &init(int *argc, char ***argv);
110 * Deinitializes the \Gromacs library.
112 * Decrements the initialization counter, and calls MPI_Finalize()
113 * if \Gromacs is compiled with MPI support and the counter has
114 * reached zero. In that case, it is not possible to reinitialize
115 * \Gromacs after calling this function. Instead, call gmx::init() at
116 * a higher level, and note that calls to init can be nested safely.
118 * \ingroup module_utility