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) 2013,2014,2015,2017,2018 by the GROMACS development team.
7 * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
8 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
9 * and including many others, as listed in the AUTHORS file in the
10 * top-level source directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
40 * Declares \c t_pargs, parse_common_args() and related methods.
43 * \ingroup module_commandline
45 #ifndef GMX_COMMANDLINE_PARGS_H
46 #define GMX_COMMANDLINE_PARGS_H
48 #include "gromacs/commandline/filenm.h"
49 #include "gromacs/fileio/oenv.h"
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/utility/real.h"
53 struct gmx_output_env_t;
55 /*! \addtogroup module_commandline
59 /** Command line argument type. */
74 * Command-line argument definition for C code.
80 /** Name of the argument (with leading dash included). */
82 /** Whether the argument is set (should be initialized to `FALSE`). */
84 /** Type of the argument (one of the enums in pargs.h). */
87 * Pointer to variable that is to receive the value.
89 * The expected type depends on the value of \a type.
90 * If an argument is not set by the user, then the pointed value is not
91 * changed. In other words, the initial value for the variable defines the
97 * Generic pointer for operations that do not need type information.
99 * Needs to be the first member to use initialized arrays.
102 /** Integer value for etINT. */
104 /** Integer value for etINT64. */
106 /** Real value for etREAL and etTIME. */
109 * String value for etSTR and etENUM.
111 * For etSTR, this should point to a `const char *` variable, which
112 * will receive a pointer to the string value (caller should not free
115 * For etENUM, this should be an array of `const char *` values, where
116 * the first and last values are `NULL`, and the other values define
117 * the allowed enum values. The first non-NULL value is the default
118 * value. After the arguments are parsed, the first element in the array
119 * points to the selected enum value (pointers will be equal).
122 /** Boolean value for etBOOL. */
124 /** Vector value for etRVEC. */
128 * Description for the argument.
130 * If the string starts with `HIDDEN`, then the argument is hidden from
131 * normal help listing and shell completions.
137 * Returns ordinal number for an etENUM argument.
139 * \param[in] enumc Array passed to `t_pargs` for an etENUM argument.
140 * \returns Index of selected enum value in the array.
142 * See t_pargs::u::c for the expected format of the array, including how the
143 * first element should be initialized.
144 * Note that the return value starts at one instead of zero: if the first enum
145 * value is selected, this returns 1.
147 int nenum(const char* const enumc[]);
150 * Returns value of an etINT option.
152 * \param[in] option Name of etINT argument to query.
153 * \param[in] nparg Number of elements in \p pa.
154 * \param[in] pa Array of arguments.
155 * \returns Value of \p option.
157 * \p option must specify a valid argument in \p pa of the correct type.
159 int opt2parg_int(const char* option, int nparg, t_pargs pa[]);
162 * Returns value of an etBOOL option.
164 * \param[in] option Name of etBOOL argument to query.
165 * \param[in] nparg Number of elements in \p pa.
166 * \param[in] pa Array of arguments.
167 * \returns Value of \p option.
169 * \p option must specify a valid argument in \p pa of the correct type.
171 bool opt2parg_bool(const char* option, int nparg, t_pargs pa[]);
174 * Returns value of an etREAL/etTIME option.
176 * \param[in] option Name of etREAL/etTIME argument to query.
177 * \param[in] nparg Number of elements in \p pa.
178 * \param[in] pa Array of arguments.
179 * \returns Value of \p option.
181 * \p option must specify a valid argument in \p pa of the correct type.
183 real opt2parg_real(const char* option, int nparg, t_pargs pa[]);
186 * Returns value of an etSTR option.
188 * \param[in] option Name of etSTR argument to query.
189 * \param[in] nparg Number of elements in \p pa.
190 * \param[in] pa Array of arguments.
191 * \returns Value of \p option.
193 * \p option must specify a valid argument in \p pa of the correct type.
195 const char* opt2parg_str(const char* option, int nparg, t_pargs pa[]);
198 * Returns value of an etENUM option.
200 * \param[in] option Name of etENUM argument to query.
201 * \param[in] nparg Number of elements in \p pa.
202 * \param[in] pa Array of arguments.
203 * \returns Value of \p option.
205 * \p option must specify a valid argument in \p pa of the correct type.
207 const char* opt2parg_enum(const char* option, int nparg, t_pargs pa[]);
210 * Returns whether an argument has been set.
212 * \param[in] option Name of argument to check.
213 * \param[in] nparg Number of elements in \p pa.
214 * \param[in] pa Array of arguments.
215 * \returns `true` if \p option has been set.
217 * \p option must specify a valid argument in \p pa.
219 bool opt2parg_bSet(const char* option, int nparg, const t_pargs* pa);
222 /** Add option -w to view output files (must be implemented in program). */
223 #define PCA_CAN_VIEW (1 << 5)
224 /** Add option to set begin time for trajectory reading. */
225 #define PCA_CAN_BEGIN (1 << 6)
226 /** Add option to set end time for trajectory reading. */
227 #define PCA_CAN_END (1 << 7)
228 /** Add option to set time step for trajectory reading. */
229 #define PCA_CAN_DT (1 << 14)
230 /** Add all options for trajectory time control. */
231 #define PCA_CAN_TIME (PCA_CAN_BEGIN | PCA_CAN_END | PCA_CAN_DT)
232 /** Add option -tu to set time unit for output. */
233 #define PCA_TIME_UNIT (1 << 15)
234 /** Add option -deffnm to set default for all file options. */
235 #define PCA_CAN_SET_DEFFNM (1 << 10)
236 /** Do not raise a fatal error when invalid options are encountered. */
237 #define PCA_NOEXIT_ON_ARGS (1 << 11)
238 /** Don't do any special processing for ffREAD files */
239 #define PCA_DISABLE_INPUT_FILE_CHECKING (1 << 17)
242 * Parse command-line arguments.
244 * Some common default arguments are also recognized in addition to those
245 * provided through \p pa. The set of recognized default arguments is affected
248 * Recognized arguments are removed from the list.
250 * For full functionality, this function needs to be used within a function
251 * that is passed to gmx_run_cmain(). It should be called as the first thing in
252 * that function. Initialization code can be executed before it, but you need
253 * to be aware that if the program is executed with -h and MPI, the code before
254 * parse_common_args() only executes on the master node.
256 * If the return value is `FALSE`, the program should return immediately (this
257 * is necessary for -h and a few other cases).
259 * \see gmx_run_cmain().
261 bool parse_common_args(int* argc,
272 gmx_output_env_t** oenv);