OpenMD 3.2
Molecular Dynamics in the Open
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SequentialPropsCmd.hpp
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1/** @file SequentialPropsCmd.hpp
2 * @brief The header file for the command line option parser
3 * generated by GNU Gengetopt version 2.23
4 * http://www.gnu.org/software/gengetopt.
5 * DO NOT modify this file, since it can be overwritten
6 * @author GNU Gengetopt */
7
8#ifndef SEQUENTIALPROPSCMD_H
9#define SEQUENTIALPROPSCMD_H
10
11/* If we use autoconf. */
12#ifdef HAVE_CONFIG_H
13#include "config.h"
14#endif
15
16#include <stdio.h> /* for FILE */
17
18#ifdef __cplusplus
19extern "C" {
20#endif /* __cplusplus */
21
22#ifndef CMDLINE_PARSER_PACKAGE
23/** @brief the program name (used for printing errors) */
24#define CMDLINE_PARSER_PACKAGE "SequentialProps"
25#endif
26
27#ifndef CMDLINE_PARSER_PACKAGE_NAME
28/** @brief the complete program name (used for help and version) */
29#define CMDLINE_PARSER_PACKAGE_NAME "SequentialProps"
30#endif
31
32#ifndef CMDLINE_PARSER_VERSION
33/** @brief the program version */
34#define CMDLINE_PARSER_VERSION ""
35#endif
36
37enum enum_privilegedAxis { privilegedAxis__NULL = -1, privilegedAxis_arg_x = 0, privilegedAxis_arg_y, privilegedAxis_arg_z };
38
39/** @brief Where the command line options are stored */
41{
42 const char *help_help; /**< @brief Print help and exit help description. */
43 const char *version_help; /**< @brief Print version and exit help description. */
44 char * input_arg; /**< @brief input dump file. */
45 char * input_orig; /**< @brief input dump file original value given at command line. */
46 const char *input_help; /**< @brief input dump file help description. */
47 char * output_arg; /**< @brief output file name. */
48 char * output_orig; /**< @brief output file name original value given at command line. */
49 const char *output_help; /**< @brief output file name help description. */
50 char * sele1_arg; /**< @brief select first stuntdouble set. */
51 char * sele1_orig; /**< @brief select first stuntdouble set original value given at command line. */
52 const char *sele1_help; /**< @brief select first stuntdouble set help description. */
53 char * sele2_arg; /**< @brief select second stuntdouble set (if sele2 is not set, use script from sele1). */
54 char * sele2_orig; /**< @brief select second stuntdouble set (if sele2 is not set, use script from sele1) original value given at command line. */
55 const char *sele2_help; /**< @brief select second stuntdouble set (if sele2 is not set, use script from sele1) help description. */
56 int nbins_arg; /**< @brief number of bins (general purpose) (default='100'). */
57 char * nbins_orig; /**< @brief number of bins (general purpose) original value given at command line. */
58 const char *nbins_help; /**< @brief number of bins (general purpose) help description. */
59 int nbins_z_arg; /**< @brief number of bins in z axis (default='100'). */
60 char * nbins_z_orig; /**< @brief number of bins in z axis original value given at command line. */
61 const char *nbins_z_help; /**< @brief number of bins in z axis help description. */
62 enum enum_privilegedAxis privilegedAxis_arg; /**< @brief which axis is special for spatial analysis (default = z axis) (default='z'). */
63 char * privilegedAxis_orig; /**< @brief which axis is special for spatial analysis (default = z axis) original value given at command line. */
64 const char *privilegedAxis_help; /**< @brief which axis is special for spatial analysis (default = z axis) help description. */
65 double centroidX_arg; /**< @brief Location of droplet centroid in x. */
66 char * centroidX_orig; /**< @brief Location of droplet centroid in x original value given at command line. */
67 const char *centroidX_help; /**< @brief Location of droplet centroid in x help description. */
68 double centroidY_arg; /**< @brief Location of droplet centroid in y. */
69 char * centroidY_orig; /**< @brief Location of droplet centroid in y original value given at command line. */
70 const char *centroidY_help; /**< @brief Location of droplet centroid in y help description. */
71 double referenceZ_arg; /**< @brief Reference z-height of solid surface. */
72 char * referenceZ_orig; /**< @brief Reference z-height of solid surface original value given at command line. */
73 const char *referenceZ_help; /**< @brief Reference z-height of solid surface help description. */
74 double dropletR_arg; /**< @brief Droplet radius in angstroms. */
75 char * dropletR_orig; /**< @brief Droplet radius in angstroms original value given at command line. */
76 const char *dropletR_help; /**< @brief Droplet radius in angstroms help description. */
77 double threshDens_arg; /**< @brief Threshold Density in g/cm^3. */
78 char * threshDens_orig; /**< @brief Threshold Density in g/cm^3 original value given at command line. */
79 const char *threshDens_help; /**< @brief Threshold Density in g/cm^3 help description. */
80 double bufferLength_arg; /**< @brief Buffer length in angstroms. */
81 char * bufferLength_orig; /**< @brief Buffer length in angstroms original value given at command line. */
82 const char *bufferLength_help; /**< @brief Buffer length in angstroms help description. */
83 double rcut_arg; /**< @brief cutoff radius (rcut). */
84 char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */
85 const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */
86 double voxelSize_arg; /**< @brief voxel size for coarse graining (Angstroms) (default='2.0'). */
87 char * voxelSize_orig; /**< @brief voxel size for coarse graining (Angstroms) original value given at command line. */
88 const char *voxelSize_help; /**< @brief voxel size for coarse graining (Angstroms) help description. */
89 double gaussWidth_arg; /**< @brief Gaussian width for coarse graining (Angstroms) (default='3.0'). */
90 char * gaussWidth_orig; /**< @brief Gaussian width for coarse graining (Angstroms) original value given at command line. */
91 const char *gaussWidth_help; /**< @brief Gaussian width for coarse graining (Angstroms) help description. */
92 const char *com_help; /**< @brief selection center of mass help description. */
93 const char *comvel_help; /**< @brief selection center of mass velocity help description. */
94 const char *deltaCount_help; /**< @brief difference in counts between two selections help description. */
95 const char *fluxOut_help; /**< @brief number flux out of a selection help description. */
96 const char *ca1_help; /**< @brief contact angle of selection (using center of mass) help description. */
97 const char *ca2_help; /**< @brief contact angle of selection (using density profile) help description. */
98 const char *gcn_help; /**< @brief Generalized Coordinate Number help description. */
99 const char *testequi_help; /**< @brief Temperature using all componets of linear and angular momentum help description. */
100 const char *qsurf_help; /**< @brief tetrahedrality Q field as OpenDX volumetric files help description. */
101
102 unsigned int help_given ; /**< @brief Whether help was given. */
103 unsigned int version_given ; /**< @brief Whether version was given. */
104 unsigned int input_given ; /**< @brief Whether input was given. */
105 unsigned int output_given ; /**< @brief Whether output was given. */
106 unsigned int sele1_given ; /**< @brief Whether sele1 was given. */
107 unsigned int sele2_given ; /**< @brief Whether sele2 was given. */
108 unsigned int nbins_given ; /**< @brief Whether nbins was given. */
109 unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */
110 unsigned int privilegedAxis_given ; /**< @brief Whether privilegedAxis was given. */
111 unsigned int centroidX_given ; /**< @brief Whether centroidX was given. */
112 unsigned int centroidY_given ; /**< @brief Whether centroidY was given. */
113 unsigned int referenceZ_given ; /**< @brief Whether referenceZ was given. */
114 unsigned int dropletR_given ; /**< @brief Whether dropletR was given. */
115 unsigned int threshDens_given ; /**< @brief Whether threshDens was given. */
116 unsigned int bufferLength_given ; /**< @brief Whether bufferLength was given. */
117 unsigned int rcut_given ; /**< @brief Whether rcut was given. */
118 unsigned int voxelSize_given ; /**< @brief Whether voxelSize was given. */
119 unsigned int gaussWidth_given ; /**< @brief Whether gaussWidth was given. */
120 unsigned int com_given ; /**< @brief Whether com was given. */
121 unsigned int comvel_given ; /**< @brief Whether comvel was given. */
122 unsigned int deltaCount_given ; /**< @brief Whether deltaCount was given. */
123 unsigned int fluxOut_given ; /**< @brief Whether fluxOut was given. */
124 unsigned int ca1_given ; /**< @brief Whether ca1 was given. */
125 unsigned int ca2_given ; /**< @brief Whether ca2 was given. */
126 unsigned int gcn_given ; /**< @brief Whether gcn was given. */
127 unsigned int testequi_given ; /**< @brief Whether testequi was given. */
128 unsigned int qsurf_given ; /**< @brief Whether qsurf was given. */
129
130 char **inputs ; /**< @brief unnamed options (options without names) */
131 unsigned inputs_num ; /**< @brief unnamed options number */
132 int sequentialProps_group_counter; /**< @brief Counter for group sequentialProps */
133} ;
134
135/** @brief The additional parameters to pass to parser functions */
137{
138 int override; /**< @brief whether to override possibly already present options (default 0) */
139 int initialize; /**< @brief whether to initialize the option structure gengetopt_args_info (default 1) */
140 int check_required; /**< @brief whether to check that all required options were provided (default 1) */
141 int check_ambiguity; /**< @brief whether to check for options already specified in the option structure gengetopt_args_info (default 0) */
142 int print_errors; /**< @brief whether getopt_long should print an error message for a bad option (default 1) */
143} ;
144
145/** @brief the purpose string of the program */
146extern const char *gengetopt_args_info_purpose;
147/** @brief the usage string of the program */
148extern const char *gengetopt_args_info_usage;
149/** @brief the description string of the program */
150extern const char *gengetopt_args_info_description;
151/** @brief all the lines making the help output */
152extern const char *gengetopt_args_info_help[];
153
154/**
155 * The command line parser
156 * @param argc the number of command line options
157 * @param argv the command line options
158 * @param args_info the structure where option information will be stored
159 * @return 0 if everything went fine, NON 0 if an error took place
160 */
161int cmdline_parser (int argc, char **argv,
162 struct gengetopt_args_info *args_info);
163
164/**
165 * The command line parser (version with additional parameters - deprecated)
166 * @param argc the number of command line options
167 * @param argv the command line options
168 * @param args_info the structure where option information will be stored
169 * @param override whether to override possibly already present options
170 * @param initialize whether to initialize the option structure my_args_info
171 * @param check_required whether to check that all required options were provided
172 * @return 0 if everything went fine, NON 0 if an error took place
173 * @deprecated use cmdline_parser_ext() instead
174 */
175int cmdline_parser2 (int argc, char **argv,
176 struct gengetopt_args_info *args_info,
177 int override, int initialize, int check_required);
178
179/**
180 * The command line parser (version with additional parameters)
181 * @param argc the number of command line options
182 * @param argv the command line options
183 * @param args_info the structure where option information will be stored
184 * @param params additional parameters for the parser
185 * @return 0 if everything went fine, NON 0 if an error took place
186 */
187int cmdline_parser_ext (int argc, char **argv,
188 struct gengetopt_args_info *args_info,
189 struct cmdline_parser_params *params);
190
191/**
192 * Save the contents of the option struct into an already open FILE stream.
193 * @param outfile the stream where to dump options
194 * @param args_info the option struct to dump
195 * @return 0 if everything went fine, NON 0 if an error took place
196 */
197int cmdline_parser_dump(FILE *outfile,
198 struct gengetopt_args_info *args_info);
199
200/**
201 * Save the contents of the option struct into a (text) file.
202 * This file can be read by the config file parser (if generated by gengetopt)
203 * @param filename the file where to save
204 * @param args_info the option struct to save
205 * @return 0 if everything went fine, NON 0 if an error took place
206 */
207int cmdline_parser_file_save(const char *filename,
208 struct gengetopt_args_info *args_info);
209
210/**
211 * Print the help
212 */
214/**
215 * Print the version
216 */
218
219/**
220 * Initializes all the fields a cmdline_parser_params structure
221 * to their default values
222 * @param params the structure to initialize
223 */
225
226/**
227 * Allocates dynamically a cmdline_parser_params structure and initializes
228 * all its fields to their default values
229 * @return the created and initialized cmdline_parser_params structure
230 */
232
233/**
234 * Initializes the passed gengetopt_args_info structure's fields
235 * (also set default values for options that have a default)
236 * @param args_info the structure to initialize
237 */
238void cmdline_parser_init (struct gengetopt_args_info *args_info);
239/**
240 * Deallocates the string fields of the gengetopt_args_info structure
241 * (but does not deallocate the structure itself)
242 * @param args_info the structure to deallocate
243 */
244void cmdline_parser_free (struct gengetopt_args_info *args_info);
245
246/**
247 * Checks that all the required options were specified
248 * @param args_info the structure to check
249 * @param prog_name the name of the program that will be used to print
250 * possible errors
251 * @return
252 */
253int cmdline_parser_required (struct gengetopt_args_info *args_info,
254 const char *prog_name);
255
256extern const char *cmdline_parser_privilegedAxis_values[]; /**< @brief Possible values for privilegedAxis. */
257
258
259#ifdef __cplusplus
260}
261#endif /* __cplusplus */
262#endif /* SEQUENTIALPROPSCMD_H */
int cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
Save the contents of the option struct into an already open FILE stream.
int cmdline_parser(int argc, char **argv, struct gengetopt_args_info *args_info)
The command line parser.
int cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
Save the contents of the option struct into a (text) file.
int cmdline_parser2(int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
The command line parser (version with additional parameters - deprecated).
int cmdline_parser_required(struct gengetopt_args_info *args_info, const char *prog_name)
Checks that all the required options were specified.
void cmdline_parser_print_version(void)
Print the version.
struct cmdline_parser_params * cmdline_parser_params_create(void)
Allocates dynamically a cmdline_parser_params structure and initializes all its fields to their defau...
int cmdline_parser_ext(int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params)
The command line parser (version with additional parameters).
void cmdline_parser_init(struct gengetopt_args_info *args_info)
Initializes the passed gengetopt_args_info structure's fields (also set default values for options th...
void cmdline_parser_print_help(void)
Print the help.
void cmdline_parser_free(struct gengetopt_args_info *args_info)
Deallocates the string fields of the gengetopt_args_info structure (but does not deallocate the struc...
void cmdline_parser_params_init(struct cmdline_parser_params *params)
Initializes all the fields a cmdline_parser_params structure to their default values.
The additional parameters to pass to parser functions.
int print_errors
whether getopt_long should print an error message for a bad option (default 1)
int check_required
whether to check that all required options were provided (default 1)
int check_ambiguity
whether to check for options already specified in the option structure gengetopt_args_info (default 0...
int initialize
whether to initialize the option structure gengetopt_args_info (default 1)
Where the command line options are stored.
unsigned int comvel_given
Whether comvel was given.
char * sele2_arg
select second stuntdouble set (if sele2 is not set, use script from sele1).
char * nbins_orig
Number of bins original value given at command line.
const char * comvel_help
selection center of mass velocity help description.
unsigned int output_given
Whether output was given.
double gaussWidth_arg
Gaussian width for coarse graining (Angstroms) (default='3.0').
unsigned int privilegedAxis_given
Whether privilegedAxis was given.
double centroidX_arg
Location of droplet centroid in x.
unsigned int referenceZ_given
Whether referenceZ was given.
const char * rcut_help
cutoff radius (angstroms) help description.
unsigned int dropletR_given
Whether dropletR was given.
unsigned int fluxOut_given
Whether fluxOut was given.
unsigned int threshDens_given
Whether threshDens was given.
char * output_orig
output file name original value given at command line.
const char * output_help
output file name help description.
const char * nbins_help
Number of bins help description.
const char * ca1_help
contact angle of selection (using center of mass) help description.
double bufferLength_arg
Buffer length in angstroms.
char * referenceZ_orig
Reference z-height of solid surface original value given at command line.
const char * sele1_help
select first stuntdouble set help description.
unsigned int voxelSize_given
Whether voxelSize was given.
char * bufferLength_orig
Buffer length in angstroms original value given at command line.
double referenceZ_arg
Reference z-height of solid surface.
const char * sele2_help
select second stuntdouble set (if sele2 is not set, use script from sele1) help description.
unsigned inputs_num
unamed options number
const char * qsurf_help
tetrahedrality Q field as OpenDX volumetric files help description.
char * privilegedAxis_orig
which axis is special for spatial analysis (default = z axis) original value given at command line.
const char * gcn_help
Generalized Coordinate Number help description.
unsigned int ca2_given
Whether ca2 was given.
const char * ca2_help
contact angle of selection (using density profile) help description.
const char * deltaCount_help
difference in counts between two selections help description.
const char * referenceZ_help
Reference z-height of solid surface help description.
unsigned int gaussWidth_given
Whether gaussWidth was given.
const char * help_help
Print help and exit help description.
char * threshDens_orig
Threshold Density in g/cm^3 original value given at command line.
char * output_arg
output file name.
unsigned int centroidY_given
Whether centroidY was given.
const char * centroidX_help
Location of droplet centroid in x help description.
const char * threshDens_help
Threshold Density in g/cm^3 help description.
char ** inputs
unamed options (options without names)
const char * centroidY_help
Location of droplet centroid in y help description.
const char * com_help
selection center of mass help description.
unsigned int testequi_given
Whether testequi was given.
char * input_arg
input dump file.
char * nbins_z_orig
number of bins in z axis original value given at command line.
int nbins_z_arg
number of bins in z axis (default='100').
unsigned int sele1_given
Whether sele1 was given.
unsigned int gcn_given
Whether gcn was given.
char * dropletR_orig
Droplet radius in angstroms original value given at command line.
unsigned int com_given
Whether com was given.
double rcut_arg
cutoff radius (angstroms).
const char * voxelSize_help
voxel size for coarse graining (Angstroms) help description.
int sequentialProps_group_counter
Counter for group sequentialProps.
const char * privilegedAxis_help
which axis is special for spatial analysis (default = z axis) help description.
char * sele2_orig
select second stuntdouble set (if sele2 is not set, use script from sele1) original value given at co...
unsigned int deltaCount_given
Whether deltaCount was given.
char * sele1_orig
select first stuntdouble set original value given at command line.
unsigned int ca1_given
Whether ca1 was given.
char * centroidX_orig
Location of droplet centroid in x original value given at command line.
double voxelSize_arg
voxel size for coarse graining (Angstroms) (default='2.0').
char * sele1_arg
select first stuntdouble set.
double centroidY_arg
Location of droplet centroid in y.
const char * bufferLength_help
Buffer length in angstroms help description.
unsigned int rcut_given
Whether rcut was given.
unsigned int bufferLength_given
Whether bufferLength was given.
unsigned int help_given
Whether help was given.
const char * dropletR_help
Droplet radius in angstroms help description.
double threshDens_arg
Threshold Density in g/cm^3.
unsigned int qsurf_given
Whether qsurf was given.
unsigned int input_given
Whether input was given.
char * voxelSize_orig
voxel size for coarse graining (Angstroms) original value given at command line.
int nbins_arg
Number of bins (default='100').
const char * testequi_help
Temperature using all componets of linear and angular momentum help description.
enum enum_privilegedAxis privilegedAxis_arg
which axis is special for spatial analysis (default = z axis) (default='z').
unsigned int centroidX_given
Whether centroidX was given.
unsigned int version_given
Whether version was given.
unsigned int sele2_given
Whether sele2 was given.
const char * version_help
Print version and exit help description.
char * centroidY_orig
Location of droplet centroid in y original value given at command line.
char * input_orig
input dump file original value given at command line.
unsigned int nbins_given
Whether nbins was given.
const char * nbins_z_help
number of bins in z axis help description.
const char * gaussWidth_help
Gaussian width for coarse graining (Angstroms) help description.
double dropletR_arg
Droplet radius in angstroms.
unsigned int nbins_z_given
Whether nbins_z was given.
char * rcut_orig
cutoff radius (angstroms) original value given at command line.
const char * fluxOut_help
number flux out of a selection help description.
const char * input_help
input dump file help description.
char * gaussWidth_orig
Gaussian width for coarse graining (Angstroms) original value given at command line.