2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
41 #include "gromacs/utility/exceptions.h"
42 #include "gromacs/utility/programcontext.h"
43 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/utility/stringutil.h"
46 struct gmx_output_env_t
48 explicit gmx_output_env_t(const gmx::IProgramContext &context)
49 : programContext(context),
55 const gmx::IProgramContext &programContext;
57 /* the time unit, enum defined in oenv.h */
58 time_unit_t time_unit;
59 /* view of file requested */
61 /* xvg output format, enum defined in oenv.h */
62 xvg_format_t xvg_format;
63 /* The level of verbosity for this program */
67 /* The source code in this file should be thread-safe.
68 Please keep it that way. */
70 /******************************************************************
72 * T R A J E C T O R Y S T U F F
74 ******************************************************************/
76 /* read only time names */
77 /* These must correspond to the time units type time_unit_t in oenv.h */
78 static const real timefactors[] = { real(0), real(1e3), real(1), real(1e-3), real(1e-6), real(1e-9), real(1e-12), real(0) };
79 static const real timeinvfactors[] = { real(0), real(1e-3), real(1), real(1e3), real(1e6), real(1e9), real(1e12), real(0) };
80 static const char *time_units_str[] = {
81 nullptr, "fs", "ps", "ns", "us",
84 static const char *time_units_xvgr[] = {
85 nullptr, "fs", "ps", "ns",
90 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
92 void output_env_init(gmx_output_env_t **oenvp,
93 const gmx::IProgramContext &context,
94 time_unit_t tmu, gmx_bool view, xvg_format_t xvg_format,
99 gmx_output_env_t *oenv = new gmx_output_env_t(context);
101 oenv->time_unit = tmu;
103 oenv->xvg_format = xvg_format;
104 oenv->verbosity = verbosity;
106 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
109 void output_env_init_default(gmx_output_env_t **oenvp)
113 gmx_output_env_t *oenv = new gmx_output_env_t(gmx::getProgramContext());
116 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
119 void output_env_done(gmx_output_env_t *oenv)
125 int output_env_get_verbosity(const gmx_output_env_t *oenv)
127 return oenv->verbosity;
130 std::string output_env_get_time_unit(const gmx_output_env_t *oenv)
132 return time_units_str[oenv->time_unit];
135 std::string output_env_get_time_label(const gmx_output_env_t *oenv)
137 return gmx::formatString("Time (%s)", time_units_str[oenv->time_unit] ?
138 time_units_str[oenv->time_unit] : "ps");
141 std::string output_env_get_xvgr_tlabel(const gmx_output_env_t *oenv)
143 return gmx::formatString("Time (%s)", time_units_xvgr[oenv->time_unit] ?
144 time_units_xvgr[oenv->time_unit] : "ps");
147 real output_env_get_time_factor(const gmx_output_env_t *oenv)
149 return timefactors[oenv->time_unit];
152 real output_env_get_time_invfactor(const gmx_output_env_t *oenv)
154 return timeinvfactors[oenv->time_unit];
157 real output_env_conv_time(const gmx_output_env_t *oenv, real time)
159 return time*timefactors[oenv->time_unit];
162 void output_env_conv_times(const gmx_output_env_t *oenv, int n, real *time)
165 double fact = timefactors[oenv->time_unit];
169 for (i = 0; i < n; i++)
176 gmx_bool output_env_get_view(const gmx_output_env_t *oenv)
181 xvg_format_t output_env_get_xvg_format(const gmx_output_env_t *oenv)
183 return oenv->xvg_format;
186 const char *output_env_get_program_display_name(const gmx_output_env_t *oenv)
188 const char *displayName = nullptr;
192 displayName = oenv->programContext.displayName();
194 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
199 const gmx::IProgramContext &
200 output_env_get_program_context(const gmx_output_env_t *oenv)
202 return oenv->programContext;