/usr/include/gromacs/fileio/oenv.h is in libgromacs-dev 2018.1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 | /*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2012,2014,2015,2017, 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.
*/
#ifndef GMX_FILEIO_OENV_H
#define GMX_FILEIO_OENV_H
#include <string>
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
struct gmx_output_env_t;
/* output_env member functions */
/* The output_env structure holds information about program name, cmd
line, default times, etc. along with verbosity levels for code
components that use this structure for regulating output.
There are still legacy functions for the program name, and the command
line, but the output_env versions are now preferred.*/
typedef enum
{
timeNULL, time_fs, time_ps, time_ns, time_us, time_ms, time_s
} time_unit_t;
/* the time units. For the time being, ps means no conversion. */
typedef enum {
exvgNULL, exvgXMGRACE, exvgXMGR, exvgNONE
} xvg_format_t;
/* the xvg output formattings */
void output_env_init_default(gmx_output_env_t **oenvp);
/* initialize an output_env structure, with reasonable default settings.
(the time unit is set to time_ps, which means no conversion). */
void output_env_done(gmx_output_env_t *oenv);
/* free memory allocated for an output_env structure. */
int output_env_get_verbosity(const gmx_output_env_t *oenv);
/* return the verbosity */
int output_env_get_trajectory_io_verbosity(const gmx_output_env_t *oenv);
/* return the verbosity for trajectory IO handling */
std::string output_env_get_time_unit(const gmx_output_env_t *oenv);
/* return time unit (e.g. ps or ns) */
std::string output_env_get_time_label(const gmx_output_env_t *oenv);
/* return time unit label (e.g. "Time (ps)") */
std::string output_env_get_xvgr_tlabel(const gmx_output_env_t *oenv);
/* return x-axis time label for xmgr */
real output_env_get_time_factor(const gmx_output_env_t *oenv);
/* return time conversion factor from ps (i.e. 1e-3 for ps->ns) */
real output_env_get_time_invfactor(const gmx_output_env_t *oenv);
/* return inverse time conversion factor to ps (i.e. 1e3 for ns->ps) */
real output_env_conv_time(const gmx_output_env_t *oenv, real time);
/* return converted time */
void output_env_conv_times(const gmx_output_env_t *oenv, int n, real *time);
/* convert array of times */
gmx_bool output_env_get_view(const gmx_output_env_t *oenv);
/* Return TRUE when user requested viewing of the file */
xvg_format_t output_env_get_xvg_format(const gmx_output_env_t *oenv);
/* Returns enum (see above) for xvg output formatting */
/*! \brief
* Returns display name for the currently running program.
*/
const char *output_env_get_program_display_name(const gmx_output_env_t *oenv);
namespace gmx
{
class IProgramContext;
} // namespace gmx
void output_env_init(gmx_output_env_t **oenvp,
const gmx::IProgramContext &context,
time_unit_t tmu, gmx_bool view, xvg_format_t xvg_format,
int verbosity);
/* initialize an output_env structure, setting the command line,
the default time value a gmx_boolean view that is set to TRUE when the
user requests direct viewing of graphs,
the graph formatting type, the verbosity, and debug level */
/*! \brief
* Returns gmx::IProgramContext from an output_env structure.
*/
const gmx::IProgramContext &
output_env_get_program_context(const gmx_output_env_t *oenv);
#endif
|