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root/OpenMD/trunk/src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.cpp

Comparing:
trunk/src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.c (file contents), Revision 1069 by chuckv, Fri Oct 13 20:16:59 2006 UTC vs.
branches/development/src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.c (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.15
2	>	File autogenerated by gengetopt version 2.22
3		generated with the following command:
4	<	gengetopt -u -i nanoparticleBuilder.ggo -F nanoparticleBuilderCmd
4	>	gengetopt -u -F nanoparticleBuilderCmd
5
6		The developers of gengetopt consider the fixed text that goes in all
7		gengetopt output files to be in the public domain:
#	Line 21 | Line 21
21
22		#include "nanoparticleBuilderCmd.h"
23
24	+	const char *gengetopt_args_info_purpose = "Builds spherical random or core-shell nanoparticles and outputs an OpenMD \nstartup file";
25	+
26	+	const char *gengetopt_args_info_usage = "Usage: nanoparticleBuilder [OPTIONS]... [FILES]...";
27	+
28	+	const char *gengetopt_args_info_description = "";
29	+
30	+	const char *gengetopt_args_info_help[] = {
31	+	"  -h, --help                    Print help and exit",
32	+	"  -V, --version                 Print version and exit",
33	+	"  -o, --output=STRING           Output file name",
34	+	"      --latticeConstant=DOUBLE  Lattice spacing in Angstroms for cubic lattice.",
35	+	"      --radius=DOUBLE           Nanoparticle radius in Angstroms",
36	+	"      --shellRadius=DOUBLE      Radius containing within it only molecules of a \n                                  specific component. Specified for each \n                                  component > 1 in the template file.",
37	+	"      --molFraction=DOUBLE      Builds a multi-component random alloy \n                                  nanoparticle. A mole Fraction must be \n                                  specified for each component > 1 in the \n                                  template file.",
38	+	"      --vacancyPercent=DOUBLE   Percentage of atoms to remove from within \n                                  vacancy range",
39	+	"      --vacancyInnerRadius=DOUBLE\n                                Radius arround core-shell where vacancies \n                                  should be located.",
40	+	"      --vacancyOuterRadius=DOUBLE\n                                Radius arround core-shell where vacancies \n                                  should be located.",
41	+	0
42	+	};
43	+
44	+	typedef enum {ARG_NO
45	+	, ARG_STRING
46	+	, ARG_DOUBLE
47	+	} cmdline_parser_arg_type;
48	+
49		static
50		void clear_given (struct gengetopt_args_info *args_info);
51		static
52		void clear_args (struct gengetopt_args_info *args_info);
53
54		static int
55	<	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error);
55	>	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
56	>	struct cmdline_parser_params *params, const char *additional_error);
57
58		static int
59		cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
60
35	–	struct ShellRadius_list
36	–	{
37	–	double ShellRadius_arg;
38	–	char *ShellRadius_orig;
39	–	struct ShellRadius_list * next;
40	–	};
41	–
42	–	struct molFraction_list
43	–	{
44	–	double molFraction_arg;
45	–	char *molFraction_orig;
46	–	struct molFraction_list * next;
47	–	};
48	–
49	–	struct vacancyRadius_list
50	–	{
51	–	double vacancyRadius_arg;
52	–	char *vacancyRadius_orig;
53	–	struct vacancyRadius_list * next;
54	–	};
55	–
61		static char *
62		gengetopt_strdup (const char *s);
63
#	Line 62 | Line 67 | void clear_given (struct gengetopt_args_info *args_inf
67		args_info->help_given = 0 ;
68		args_info->version_given = 0 ;
69		args_info->output_given = 0 ;
70	<	args_info->latticeCnst_given = 0 ;
70	>	args_info->latticeConstant_given = 0 ;
71		args_info->radius_given = 0 ;
72	<	args_info->ShellRadius_given = 0 ;
72	>	args_info->shellRadius_given = 0 ;
73		args_info->molFraction_given = 0 ;
74	<	args_info->vacancyPCT_given = 0 ;
75	<	args_info->vacancyRadius_given = 0 ;
74	>	args_info->vacancyPercent_given = 0 ;
75	>	args_info->vacancyInnerRadius_given = 0 ;
76	>	args_info->vacancyOuterRadius_given = 0 ;
77		}
78
79		static
#	Line 75 | Line 81 | void clear_args (struct gengetopt_args_info *args_info
81		{
82		args_info->output_arg = NULL;
83		args_info->output_orig = NULL;
84	<	args_info->latticeCnst_orig = NULL;
84	>	args_info->latticeConstant_orig = NULL;
85		args_info->radius_orig = NULL;
86	<	args_info->ShellRadius_arg = NULL;
87	<	args_info->ShellRadius_orig = NULL;
86	>	args_info->shellRadius_arg = NULL;
87	>	args_info->shellRadius_orig = NULL;
88		args_info->molFraction_arg = NULL;
89		args_info->molFraction_orig = NULL;
90	<	args_info->vacancyPCT_orig = NULL;
91	<	args_info->vacancyRadius_arg = NULL;
92	<	args_info->vacancyRadius_orig = NULL;
90	>	args_info->vacancyPercent_orig = NULL;
91	>	args_info->vacancyInnerRadius_orig = NULL;
92	>	args_info->vacancyOuterRadius_orig = NULL;
93
94		}
95
96	+	static
97	+	void init_args_info(struct gengetopt_args_info *args_info)
98	+	{
99	+
100	+
101	+	args_info->help_help = gengetopt_args_info_help[0] ;
102	+	args_info->version_help = gengetopt_args_info_help[1] ;
103	+	args_info->output_help = gengetopt_args_info_help[2] ;
104	+	args_info->latticeConstant_help = gengetopt_args_info_help[3] ;
105	+	args_info->radius_help = gengetopt_args_info_help[4] ;
106	+	args_info->shellRadius_help = gengetopt_args_info_help[5] ;
107	+	args_info->shellRadius_min = -1;
108	+	args_info->shellRadius_max = -1;
109	+	args_info->molFraction_help = gengetopt_args_info_help[6] ;
110	+	args_info->molFraction_min = -1;
111	+	args_info->molFraction_max = -1;
112	+	args_info->vacancyPercent_help = gengetopt_args_info_help[7] ;
113	+	args_info->vacancyInnerRadius_help = gengetopt_args_info_help[8] ;
114	+	args_info->vacancyOuterRadius_help = gengetopt_args_info_help[9] ;
115	+
116	+	}
117	+
118		void
119		cmdline_parser_print_version (void)
120		{
121		printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
122		}
123
124	+	static void print_help_common(void) {
125	+	cmdline_parser_print_version ();
126	+
127	+	if (strlen(gengetopt_args_info_purpose) > 0)
128	+	printf("\n%s\n", gengetopt_args_info_purpose);
129	+
130	+	if (strlen(gengetopt_args_info_usage) > 0)
131	+	printf("\n%s\n", gengetopt_args_info_usage);
132	+
133	+	printf("\n");
134	+
135	+	if (strlen(gengetopt_args_info_description) > 0)
136	+	printf("%s\n", gengetopt_args_info_description);
137	+	}
138	+
139		void
140		cmdline_parser_print_help (void)
141		{
142	<	cmdline_parser_print_version ();
143	<	printf("\n%s\n", "Builds spherical random or core-shell nanoparticles and outputs a xyz input \nfile");
144	<	printf("\nUsage: nanoparticleBuilder [OPTIONS]... [FILES]...\n\n");
145	<	printf("%s\n","  -h, --help                  Print help and exit");
103	<	printf("%s\n","  -V, --version               Print version and exit");
104	<	printf("%s\n","  -o, --output=STRING         Output file name");
105	<	printf("%s\n","      --latticeCnst=DOUBLE    Lattice spacing in Angstroms for cubic lattice.");
106	<	printf("%s\n","      --radius=DOUBLE         Nanoparticle radius in Angstroms");
107	<	printf("%s\n","      --ShellRadius=DOUBLE    Radius from the center of the particle to start a \n                                new shell in multi-component core-shell \n                                particle. Specified for each component > 1 in \n                                md file.");
108	<	printf("%s\n","      --molFraction=DOUBLE    (Default) Builds a multi-component random mixed \n                                nanoparticle. Mole Fraction must be specified \n                                for each componet > 1 in MD file.");
109	<	printf("%s\n","      --vacancyPCT=DOUBLE     Percentage of vacancies to build");
110	<	printf("%s\n","      --vacancyRadius=DOUBLE  Radius arround core-shell where vacancies should \n                                be located.");
111	<
142	>	int i = 0;
143	>	print_help_common();
144	>	while (gengetopt_args_info_help[i])
145	>	printf("%s\n", gengetopt_args_info_help[i++]);
146		}
147
148		void
#	Line 116 | Line 150 | cmdline_parser_init (struct gengetopt_args_info *args_
150		{
151		clear_given (args_info);
152		clear_args (args_info);
153	+	init_args_info (args_info);
154
155		args_info->inputs = NULL;
156		args_info->inputs_num = 0;
157		}
158
159	+	void
160	+	cmdline_parser_params_init(struct cmdline_parser_params *params)
161	+	{
162	+	if (params)
163	+	{
164	+	params->override = 0;
165	+	params->initialize = 1;
166	+	params->check_required = 1;
167	+	params->check_ambiguity = 0;
168	+	params->print_errors = 1;
169	+	}
170	+	}
171	+
172	+	struct cmdline_parser_params *
173	+	cmdline_parser_params_create(void)
174	+	{
175	+	struct cmdline_parser_params *params =
176	+	(struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
177	+	cmdline_parser_params_init(params);
178	+	return params;
179	+	}
180	+
181		static void
182	<	cmdline_parser_release (struct gengetopt_args_info *args_info)
182	>	free_string_field (char **s)
183		{
184	<
128	<	unsigned int i;
129	<	if (args_info->output_arg)
184	>	if (*s)
185		{
186	<	free (args_info->output_arg); /* free previous argument */
187	<	args_info->output_arg = 0;
186	>	free (*s);
187	>	*s = 0;
188		}
189	<	if (args_info->output_orig)
190	<	{
191	<	free (args_info->output_orig); /* free previous argument */
192	<	args_info->output_orig = 0;
193	<	}
194	<	if (args_info->latticeCnst_orig)
195	<	{
196	<	free (args_info->latticeCnst_orig); /* free previous argument */
197	<	args_info->latticeCnst_orig = 0;
198	<	}
199	<	if (args_info->radius_orig)
200	<	{
201	<	free (args_info->radius_orig); /* free previous argument */
202	<	args_info->radius_orig = 0;
203	<	}
204	<	if (args_info->ShellRadius_arg)
205	<	{
206	<	for (i = 0; i < args_info->ShellRadius_given; ++i)
207	<	{
208	<	if (args_info->ShellRadius_orig [i])
209	<	{
210	<	free (args_info->ShellRadius_orig [i]); /* free previous argument */
211	<	args_info->ShellRadius_orig [i] = 0;
212	<	}
213	<	}
214	<	free (args_info->ShellRadius_arg); /* free previous argument */
215	<	args_info->ShellRadius_arg = 0;
216	<	free (args_info->ShellRadius_orig); /* free previous argument */
217	<	args_info->ShellRadius_orig = 0;
218	<	}
219	<	if (args_info->molFraction_arg)
220	<	{
221	<	for (i = 0; i < args_info->molFraction_given; ++i)
222	<	{
223	<	if (args_info->molFraction_orig [i])
224	<	{
225	<	free (args_info->molFraction_orig [i]); /* free previous argument */
226	<	args_info->molFraction_orig [i] = 0;
227	<	}
228	<	}
229	<	free (args_info->molFraction_arg); /* free previous argument */
230	<	args_info->molFraction_arg = 0;
231	<	free (args_info->molFraction_orig); /* free previous argument */
232	<	args_info->molFraction_orig = 0;
233	<	}
234	<	if (args_info->vacancyPCT_orig)
235	<	{
236	<	free (args_info->vacancyPCT_orig); /* free previous argument */
237	<	args_info->vacancyPCT_orig = 0;
238	<	}
239	<	if (args_info->vacancyRadius_arg)
240	<	{
241	<	for (i = 0; i < args_info->vacancyRadius_given; ++i)
242	<	{
243	<	if (args_info->vacancyRadius_orig [i])
244	<	{
245	<	free (args_info->vacancyRadius_orig [i]); /* free previous argument */
246	<	args_info->vacancyRadius_orig [i] = 0;
192	<	}
193	<	}
194	<	free (args_info->vacancyRadius_arg); /* free previous argument */
195	<	args_info->vacancyRadius_arg = 0;
196	<	free (args_info->vacancyRadius_orig); /* free previous argument */
197	<	args_info->vacancyRadius_orig = 0;
198	<	}
189	>	}
190	>
191	>	/** @brief generic value variable */
192	>	union generic_value {
193	>	double double_arg;
194	>	char *string_arg;
195	>	};
196	>
197	>	/** @brief holds temporary values for multiple options */
198	>	struct generic_list
199	>	{
200	>	union generic_value arg;
201	>	char *orig;
202	>	struct generic_list *next;
203	>	};
204	>
205	>	/**
206	>	* @brief add a node at the head of the list
207	>	*/
208	>	static void add_node(struct generic_list **list) {
209	>	struct generic_list *new_node = (struct generic_list *) malloc (sizeof (struct generic_list));
210	>	new_node->next = *list;
211	>	*list = new_node;
212	>	new_node->arg.string_arg = NULL;
213	>	new_node->orig = NULL;
214	>	}
215	>
216	>	static void
217	>	free_multiple_field(unsigned int len, void **arg, char ***orig)
218	>	{
219	>	unsigned int i;
220	>	if (*arg) {
221	>	for (i = 0; i < len; ++i)
222	>	{
223	>	free_string_field(&((*orig)[i]));
224	>	}
225	>
226	>	free (*arg);
227	>	*arg = 0;
228	>	free (*orig);
229	>	*orig = 0;
230	>	}
231	>	}
232	>
233	>
234	>	static void
235	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
236	>	{
237	>	unsigned int i;
238	>	free_string_field (&(args_info->output_arg));
239	>	free_string_field (&(args_info->output_orig));
240	>	free_string_field (&(args_info->latticeConstant_orig));
241	>	free_string_field (&(args_info->radius_orig));
242	>	free_multiple_field (args_info->shellRadius_given, (void **)&(args_info->shellRadius_arg), &(args_info->shellRadius_orig));
243	>	free_multiple_field (args_info->molFraction_given, (void **)&(args_info->molFraction_arg), &(args_info->molFraction_orig));
244	>	free_string_field (&(args_info->vacancyPercent_orig));
245	>	free_string_field (&(args_info->vacancyInnerRadius_orig));
246	>	free_string_field (&(args_info->vacancyOuterRadius_orig));
247
248	+
249		for (i = 0; i < args_info->inputs_num; ++i)
250		free (args_info->inputs [i]);
251	<
251	>
252		if (args_info->inputs_num)
253		free (args_info->inputs);
254	<
254	>
255		clear_given (args_info);
256		}
257
258	+
259	+	static void
260	+	write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
261	+	{
262	+	if (arg) {
263	+	fprintf(outfile, "%s=\"%s\"\n", opt, arg);
264	+	} else {
265	+	fprintf(outfile, "%s\n", opt);
266	+	}
267	+	}
268	+
269	+	static void
270	+	write_multiple_into_file(FILE *outfile, int len, const char *opt, char **arg, char *values[])
271	+	{
272	+	int i;
273	+
274	+	for (i = 0; i < len; ++i)
275	+	write_into_file(outfile, opt, (arg ? arg[i] : 0), values);
276	+	}
277	+
278		int
279	+	cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
280	+	{
281	+	int i = 0;
282	+
283	+	if (!outfile)
284	+	{
285	+	fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
286	+	return EXIT_FAILURE;
287	+	}
288	+
289	+	if (args_info->help_given)
290	+	write_into_file(outfile, "help", 0, 0 );
291	+	if (args_info->version_given)
292	+	write_into_file(outfile, "version", 0, 0 );
293	+	if (args_info->output_given)
294	+	write_into_file(outfile, "output", args_info->output_orig, 0);
295	+	if (args_info->latticeConstant_given)
296	+	write_into_file(outfile, "latticeConstant", args_info->latticeConstant_orig, 0);
297	+	if (args_info->radius_given)
298	+	write_into_file(outfile, "radius", args_info->radius_orig, 0);
299	+	write_multiple_into_file(outfile, args_info->shellRadius_given, "shellRadius", args_info->shellRadius_orig, 0);
300	+	write_multiple_into_file(outfile, args_info->molFraction_given, "molFraction", args_info->molFraction_orig, 0);
301	+	if (args_info->vacancyPercent_given)
302	+	write_into_file(outfile, "vacancyPercent", args_info->vacancyPercent_orig, 0);
303	+	if (args_info->vacancyInnerRadius_given)
304	+	write_into_file(outfile, "vacancyInnerRadius", args_info->vacancyInnerRadius_orig, 0);
305	+	if (args_info->vacancyOuterRadius_given)
306	+	write_into_file(outfile, "vacancyOuterRadius", args_info->vacancyOuterRadius_orig, 0);
307	+
308	+
309	+	i = EXIT_SUCCESS;
310	+	return i;
311	+	}
312	+
313	+	int
314		cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
315		{
316		FILE *outfile;
#	Line 220 | Line 324 | cmdline_parser_file_save(const char *filename, struct
324		return EXIT_FAILURE;
325		}
326
327	<	if (args_info->help_given) {
224	<	fprintf(outfile, "%s\n", "help");
225	<	}
226	<	if (args_info->version_given) {
227	<	fprintf(outfile, "%s\n", "version");
228	<	}
229	<	if (args_info->output_given) {
230	<	if (args_info->output_orig) {
231	<	fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
232	<	} else {
233	<	fprintf(outfile, "%s\n", "output");
234	<	}
235	<	}
236	<	if (args_info->latticeCnst_given) {
237	<	if (args_info->latticeCnst_orig) {
238	<	fprintf(outfile, "%s=\"%s\"\n", "latticeCnst", args_info->latticeCnst_orig);
239	<	} else {
240	<	fprintf(outfile, "%s\n", "latticeCnst");
241	<	}
242	<	}
243	<	if (args_info->radius_given) {
244	<	if (args_info->radius_orig) {
245	<	fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig);
246	<	} else {
247	<	fprintf(outfile, "%s\n", "radius");
248	<	}
249	<	}
250	<	if (args_info->ShellRadius_orig)
251	<	{
252	<	for (i = 0; i < args_info->ShellRadius_given; ++i)
253	<	{
254	<	if (args_info->ShellRadius_orig [i])
255	<	{
256	<	fprintf(outfile, "%s=\"%s\"\n", "ShellRadius", args_info->ShellRadius_orig [i]);
257	<	}
258	<	}
259	<	}
260	<	if (args_info->molFraction_orig)
261	<	{
262	<	for (i = 0; i < args_info->molFraction_given; ++i)
263	<	{
264	<	if (args_info->molFraction_orig [i])
265	<	{
266	<	fprintf(outfile, "%s=\"%s\"\n", "molFraction", args_info->molFraction_orig [i]);
267	<	}
268	<	}
269	<	}
270	<	if (args_info->vacancyPCT_given) {
271	<	if (args_info->vacancyPCT_orig) {
272	<	fprintf(outfile, "%s=\"%s\"\n", "vacancyPCT", args_info->vacancyPCT_orig);
273	<	} else {
274	<	fprintf(outfile, "%s\n", "vacancyPCT");
275	<	}
276	<	}
277	<	if (args_info->vacancyRadius_orig)
278	<	{
279	<	for (i = 0; i < args_info->vacancyRadius_given; ++i)
280	<	{
281	<	if (args_info->vacancyRadius_orig [i])
282	<	{
283	<	fprintf(outfile, "%s=\"%s\"\n", "vacancyRadius", args_info->vacancyRadius_orig [i]);
284	<	}
285	<	}
286	<	}
287	<
327	>	i = cmdline_parser_dump(outfile, args_info);
328		fclose (outfile);
329
290	–	i = EXIT_SUCCESS;
330		return i;
331		}
332
#	Line 297 | Line 336 | cmdline_parser_free (struct gengetopt_args_info *args_
336		cmdline_parser_release (args_info);
337		}
338
339	<
301	<	/* gengetopt_strdup() */
302	<	/* strdup.c replacement of strdup, which is not standard */
339	>	/** @brief replacement of strdup, which is not standard */
340		char *
341		gengetopt_strdup (const char *s)
342		{
#	Line 318 | Line 355 | get_multiple_arg_token(const char *arg)
355		get_multiple_arg_token(const char *arg)
356		{
357		char *tok, *ret;
358	<	size_t len;
358	>	size_t len, num_of_escape, i, j;
359
360		if (!arg)
361		return NULL;
362
363		tok = strchr (arg, ',');
364	+	num_of_escape = 0;
365
366	+	/* make sure it is not escaped */
367	+	while (tok)
368	+	{
369	+	if (*(tok-1) == '\\')
370	+	{
371	+	/* find the next one */
372	+	tok = strchr (tok+1, ',');
373	+	++num_of_escape;
374	+	}
375	+	else
376	+	break;
377	+	}
378	+
379		if (tok)
380		len = (size_t)(tok - arg + 1);
381		else
382		len = strlen (arg) + 1;
383
384	+	len -= num_of_escape;
385	+
386		ret = (char *) malloc (len);
387	<	strncpy (ret, arg, len-1);
387	>
388	>	i = 0;
389	>	j = 0;
390	>	while (arg[i] && (j < len-1))
391	>	{
392	>	if (arg[i] == '\\' &&
393	>	arg[ i + 1 ] &&
394	>	arg[ i + 1 ] == ',')
395	>	++i;
396	>
397	>	ret[j++] = arg[i++];
398	>	}
399	>
400		ret[len-1] = '\0';
401
402		return ret;
#	Line 347 | Line 412 | get_multiple_arg_token_next(const char *arg)
412
413		tok = strchr (arg, ',');
414
415	+	/* make sure it is not escaped */
416	+	while (tok)
417	+	{
418	+	if (*(tok-1) == '\\')
419	+	{
420	+	/* find the next one */
421	+	tok = strchr (tok+1, ',');
422	+	}
423	+	else
424	+	break;
425	+	}
426	+
427		if (! tok || strlen(tok) == 1)
428		return 0;
429
430		return tok+1;
431		}
432
433	+	static int
434	+	check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, int min, int max, const char *option_desc);
435	+
436		int
437	+	check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, int min, int max, const char *option_desc)
438	+	{
439	+	int error = 0;
440	+
441	+	if (option_given && ! (min < 0 && max < 0))
442	+	{
443	+	if (min >= 0 && max >= 0)
444	+	{
445	+	if (min == max)
446	+	{
447	+	/* specific occurrences */
448	+	if (option_given != min)
449	+	{
450	+	fprintf (stderr, "%s: %s option occurrences must be %d\n",
451	+	prog_name, option_desc, min);
452	+	error = 1;
453	+	}
454	+	}
455	+	else if (option_given < min
456	+	|| option_given > max)
457	+	{
458	+	/* range occurrences */
459	+	fprintf (stderr, "%s: %s option occurrences must be between %d and %d\n",
460	+	prog_name, option_desc, min, max);
461	+	error = 1;
462	+	}
463	+	}
464	+	else if (min >= 0)
465	+	{
466	+	/* at least check */
467	+	if (option_given < min)
468	+	{
469	+	fprintf (stderr, "%s: %s option occurrences must be at least %d\n",
470	+	prog_name, option_desc, min);
471	+	error = 1;
472	+	}
473	+	}
474	+	else if (max >= 0)
475	+	{
476	+	/* at most check */
477	+	if (option_given > max)
478	+	{
479	+	fprintf (stderr, "%s: %s option occurrences must be at most %d\n",
480	+	prog_name, option_desc, max);
481	+	error = 1;
482	+	}
483	+	}
484	+	}
485	+
486	+	return error;
487	+	}
488	+	int
489		cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
490		{
491		return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
492		}
493
494		int
495	+	cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
496	+	struct cmdline_parser_params *params)
497	+	{
498	+	int result;
499	+	result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
500	+
501	+	if (result == EXIT_FAILURE)
502	+	{
503	+	cmdline_parser_free (args_info);
504	+	exit (EXIT_FAILURE);
505	+	}
506	+
507	+	return result;
508	+	}
509	+
510	+	int
511		cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
512		{
513		int result;
514	+	struct cmdline_parser_params params;
515	+
516	+	params.override = override;
517	+	params.initialize = initialize;
518	+	params.check_required = check_required;
519	+	params.check_ambiguity = 0;
520	+	params.print_errors = 1;
521
522	<	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
522	>	result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
523
524		if (result == EXIT_FAILURE)
525		{
#	Line 397 | Line 552 | cmdline_parser_required2 (struct gengetopt_args_info *
552		{
553		int error = 0;
554
555	<	if (! args_info->latticeCnst_given)
555	>	/* checks for required options */
556	>	if (! args_info->output_given)
557		{
558	<	fprintf (stderr, "%s: '--latticeCnst' option required%s\n", prog_name, (additional_error ? additional_error : ""));
558	>	fprintf (stderr, "%s: '--output' ('-o') option required%s\n", prog_name, (additional_error ? additional_error : ""));
559		error = 1;
560		}
561	+
562	+	if (! args_info->latticeConstant_given)
563	+	{
564	+	fprintf (stderr, "%s: '--latticeConstant' option required%s\n", prog_name, (additional_error ? additional_error : ""));
565	+	error = 1;
566	+	}
567	+
568		if (! args_info->radius_given)
569		{
570		fprintf (stderr, "%s: '--radius' option required%s\n", prog_name, (additional_error ? additional_error : ""));
571		error = 1;
572		}
573	+
574	+	if (check_multiple_option_occurrences(prog_name, args_info->shellRadius_given, args_info->shellRadius_min, args_info->shellRadius_max, "'--shellRadius'"))
575	+	error = 1;
576	+
577	+	if (check_multiple_option_occurrences(prog_name, args_info->molFraction_given, args_info->molFraction_min, args_info->molFraction_max, "'--molFraction'"))
578	+	error = 1;
579	+
580	+
581	+	/* checks for dependences among options */
582
583		return error;
584		}
585
586	<	int
587	<	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error)
586	>
587	>	static char *package_name = 0;
588	>
589	>	/**
590	>	* @brief updates an option
591	>	* @param field the generic pointer to the field to update
592	>	* @param orig_field the pointer to the orig field
593	>	* @param field_given the pointer to the number of occurrence of this option
594	>	* @param prev_given the pointer to the number of occurrence already seen
595	>	* @param value the argument for this option (if null no arg was specified)
596	>	* @param possible_values the possible values for this option (if specified)
597	>	* @param default_value the default value (in case the option only accepts fixed values)
598	>	* @param arg_type the type of this option
599	>	* @param check_ambiguity @see cmdline_parser_params.check_ambiguity
600	>	* @param override @see cmdline_parser_params.override
601	>	* @param no_free whether to free a possible previous value
602	>	* @param multiple_option whether this is a multiple option
603	>	* @param long_opt the corresponding long option
604	>	* @param short_opt the corresponding short option (or '-' if none)
605	>	* @param additional_error possible further error specification
606	>	*/
607	>	static
608	>	int update_arg(void *field, char **orig_field,
609	>	unsigned int *field_given, unsigned int *prev_given,
610	>	char *value, char *possible_values[], const char *default_value,
611	>	cmdline_parser_arg_type arg_type,
612	>	int check_ambiguity, int override,
613	>	int no_free, int multiple_option,
614	>	const char *long_opt, char short_opt,
615	>	const char *additional_error)
616		{
617	<	int c;        /* Character of the parsed option.  */
618	<	char *multi_token, *multi_next; /* for multiple options */
617	>	char *stop_char = 0;
618	>	const char *val = value;
619	>	int found;
620	>	char **string_field;
621
622	<	int i;        /* Counter */
622	>	stop_char = 0;
623	>	found = 0;
624
625	<	struct ShellRadius_list * ShellRadius_list = NULL,* ShellRadius_new = NULL;
626	<	struct molFraction_list * molFraction_list = NULL,* molFraction_new = NULL;
627	<	struct vacancyRadius_list * vacancyRadius_list = NULL,* vacancyRadius_new = NULL;
625	>	if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
626	>	{
627	>	if (short_opt != '-')
628	>	fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
629	>	package_name, long_opt, short_opt,
630	>	(additional_error ? additional_error : ""));
631	>	else
632	>	fprintf (stderr, "%s: `--%s' option given more than once%s\n",
633	>	package_name, long_opt,
634	>	(additional_error ? additional_error : ""));
635	>	return 1; /* failure */
636	>	}
637	>
638	>
639	>	if (field_given && *field_given && ! override)
640	>	return 0;
641	>	if (prev_given)
642	>	(*prev_given)++;
643	>	if (field_given)
644	>	(*field_given)++;
645	>	if (possible_values)
646	>	val = possible_values[found];
647	>
648	>	switch(arg_type) {
649	>	case ARG_DOUBLE:
650	>	if (val) *((double *)field) = strtod (val, &stop_char);
651	>	break;
652	>	case ARG_STRING:
653	>	if (val) {
654	>	string_field = (char **)field;
655	>	if (!no_free && *string_field)
656	>	free (*string_field); /* free previous string */
657	>	*string_field = gengetopt_strdup (val);
658	>	}
659	>	break;
660	>	default:
661	>	break;
662	>	};
663	>
664	>	/* check numeric conversion */
665	>	switch(arg_type) {
666	>	case ARG_DOUBLE:
667	>	if (val && !(stop_char && *stop_char == '\0')) {
668	>	fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
669	>	return 1; /* failure */
670	>	}
671	>	break;
672	>	default:
673	>	;
674	>	};
675	>
676	>	/* store the original value */
677	>	switch(arg_type) {
678	>	case ARG_NO:
679	>	break;
680	>	default:
681	>	if (value && orig_field) {
682	>	if (no_free) {
683	>	*orig_field = value;
684	>	} else {
685	>	if (*orig_field)
686	>	free (*orig_field); /* free previous string */
687	>	*orig_field = gengetopt_strdup (value);
688	>	}
689	>	}
690	>	};
691	>
692	>	return 0; /* OK */
693	>	}
694	>
695	>	/**
696	>	* @brief store information about a multiple option in a temporary list
697	>	* @param list where to (temporarily) store multiple options
698	>	*/
699	>	static
700	>	int update_multiple_arg_temp(struct generic_list **list,
701	>	unsigned int *prev_given, const char *val,
702	>	char *possible_values[], const char *default_value,
703	>	cmdline_parser_arg_type arg_type,
704	>	const char *long_opt, char short_opt,
705	>	const char *additional_error)
706	>	{
707	>	char *multi_token, *multi_next; /* store single arguments */
708	>
709	>	if (arg_type == ARG_NO) {
710	>	(*prev_given)++;
711	>	return 0; /* OK */
712	>	}
713	>
714	>	multi_token = get_multiple_arg_token(val);
715	>	multi_next = get_multiple_arg_token_next (val);
716	>
717	>	while (1)
718	>	{
719	>	add_node (list);
720	>	if (update_arg((void *)&((*list)->arg), &((*list)->orig), 0,
721	>	prev_given, multi_token, possible_values, default_value,
722	>	arg_type, 0, 1, 1, 1, long_opt, short_opt, additional_error)) {
723	>	if (multi_token) free(multi_token);
724	>	return 1; /* failure */
725	>	}
726	>
727	>	if (multi_next)
728	>	{
729	>	multi_token = get_multiple_arg_token(multi_next);
730	>	multi_next = get_multiple_arg_token_next (multi_next);
731	>	}
732	>	else
733	>	break;
734	>	}
735	>
736	>	return 0; /* OK */
737	>	}
738	>
739	>	/**
740	>	* @brief free the passed list (including possible string argument)
741	>	*/
742	>	static
743	>	void free_list(struct generic_list *list, short string_arg)
744	>	{
745	>	if (list) {
746	>	struct generic_list *tmp;
747	>	while (list)
748	>	{
749	>	tmp = list;
750	>	if (string_arg && list->arg.string_arg)
751	>	free (list->arg.string_arg);
752	>	if (list->orig)
753	>	free (list->orig);
754	>	list = list->next;
755	>	free (tmp);
756	>	}
757	>	}
758	>	}
759	>
760	>	/**
761	>	* @brief updates a multiple option starting from the passed list
762	>	*/
763	>	static
764	>	void update_multiple_arg(void *field, char ***orig_field,
765	>	unsigned int field_given, unsigned int prev_given, union generic_value *default_value,
766	>	cmdline_parser_arg_type arg_type,
767	>	struct generic_list *list)
768	>	{
769	>	int i;
770	>	struct generic_list *tmp;
771	>
772	>	if (prev_given && list) {
773	>	*orig_field = (char **) realloc (*orig_field, (field_given + prev_given) * sizeof (char *));
774	>
775	>	switch(arg_type) {
776	>	case ARG_DOUBLE:
777	>	*((double **)field) = (double *)realloc (*((double **)field), (field_given + prev_given) * sizeof (double)); break;
778	>	case ARG_STRING:
779	>	*((char ***)field) = (char **)realloc (*((char ***)field), (field_given + prev_given) * sizeof (char *)); break;
780	>	default:
781	>	break;
782	>	};
783	>
784	>	for (i = (prev_given - 1); i >= 0; --i)
785	>	{
786	>	tmp = list;
787	>
788	>	switch(arg_type) {
789	>	case ARG_DOUBLE:
790	>	(*((double **)field))[i + field_given] = tmp->arg.double_arg; break;
791	>	case ARG_STRING:
792	>	(*((char ***)field))[i + field_given] = tmp->arg.string_arg; break;
793	>	default:
794	>	break;
795	>	}
796	>	(*orig_field) [i + field_given] = list->orig;
797	>	list = list->next;
798	>	free (tmp);
799	>	}
800	>	} else { /* set the default value */
801	>	if (default_value && ! field_given) {
802	>	switch(arg_type) {
803	>	case ARG_DOUBLE:
804	>	if (! *((double **)field)) {
805	>	*((double **)field) = (double *)malloc (sizeof (double));
806	>	(*((double **)field))[0] = default_value->double_arg;
807	>	}
808	>	break;
809	>	case ARG_STRING:
810	>	if (! *((char ***)field)) {
811	>	*((char ***)field) = (char **)malloc (sizeof (char *));
812	>	(*((char ***)field))[0] = gengetopt_strdup(default_value->string_arg);
813	>	}
814	>	break;
815	>	default: break;
816	>	}
817	>	if (!(*orig_field)) {
818	>	*orig_field = (char **) malloc (sizeof (char *));
819	>	(*orig_field)[0] = NULL;
820	>	}
821	>	}
822	>	}
823	>	}
824	>
825	>	int
826	>	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
827	>	struct cmdline_parser_params *params, const char *additional_error)
828	>	{
829	>	int c;        /* Character of the parsed option.  */
830	>
831	>	struct generic_list * shellRadius_list = NULL;
832	>	struct generic_list * molFraction_list = NULL;
833		int error = 0;
834		struct gengetopt_args_info local_args_info;
835	+
836	+	int override;
837	+	int initialize;
838	+	int check_required;
839	+	int check_ambiguity;
840	+
841	+	package_name = argv[0];
842	+
843	+	override = params->override;
844	+	initialize = params->initialize;
845	+	check_required = params->check_required;
846	+	check_ambiguity = params->check_ambiguity;
847
848		if (initialize)
849		cmdline_parser_init (args_info);
#	Line 431 | Line 851 | cmdline_parser_internal (int argc, char * const *argv,
851		cmdline_parser_init (&local_args_info);
852
853		optarg = 0;
854	<	optind = 1;
855	<	opterr = 1;
854	>	optind = 0;
855	>	opterr = params->print_errors;
856		optopt = '?';
857
858		while (1)
859		{
860		int option_index = 0;
441	–	char *stop_char;
861
862		static struct option long_options[] = {
863		{ "help",       0, NULL, 'h' },
864		{ "version",    0, NULL, 'V' },
865		{ "output",     1, NULL, 'o' },
866	<	{ "latticeCnst",        1, NULL, 0 },
866	>	{ "latticeConstant",    1, NULL, 0 },
867		{ "radius",     1, NULL, 0 },
868	<	{ "ShellRadius",        1, NULL, 0 },
868	>	{ "shellRadius",        1, NULL, 0 },
869		{ "molFraction",        1, NULL, 0 },
870	<	{ "vacancyPCT", 1, NULL, 0 },
871	<	{ "vacancyRadius",      1, NULL, 0 },
870	>	{ "vacancyPercent",     1, NULL, 0 },
871	>	{ "vacancyInnerRadius", 1, NULL, 0 },
872	>	{ "vacancyOuterRadius", 1, NULL, 0 },
873		{ NULL, 0, NULL, 0 }
874		};
875
456	–	stop_char = 0;
876		c = getopt_long (argc, argv, "hVo:", long_options, &option_index);
877
878		if (c == -1) break;       /* Exit from `while (1)' loop.  */
#	Line 471 | Line 890 | cmdline_parser_internal (int argc, char * const *argv,
890		exit (EXIT_SUCCESS);
891
892		case 'o':       /* Output file name.  */
893	<	if (local_args_info.output_given)
894	<	{
895	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
896	<	goto failure;
897	<	}
898	<	if (args_info->output_given && ! override)
899	<	continue;
900	<	local_args_info.output_given = 1;
901	<	args_info->output_given = 1;
902	<	if (args_info->output_arg)
484	<	free (args_info->output_arg); /* free previous string */
485	<	args_info->output_arg = gengetopt_strdup (optarg);
486	<	if (args_info->output_orig)
487	<	free (args_info->output_orig); /* free previous string */
488	<	args_info->output_orig = gengetopt_strdup (optarg);
893	>
894	>
895	>	if (update_arg( (void *)&(args_info->output_arg),
896	>	&(args_info->output_orig), &(args_info->output_given),
897	>	&(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
898	>	check_ambiguity, override, 0, 0,
899	>	"output", 'o',
900	>	additional_error))
901	>	goto failure;
902	>
903		break;
904
491	–
905		case 0: /* Long option with no short option */
906		/* Lattice spacing in Angstroms for cubic lattice..  */
907	<	if (strcmp (long_options[option_index].name, "latticeCnst") == 0)
907	>	if (strcmp (long_options[option_index].name, "latticeConstant") == 0)
908		{
909	<	if (local_args_info.latticeCnst_given)
910	<	{
911	<	fprintf (stderr, "%s: `--latticeCnst' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
912	<	goto failure;
913	<	}
914	<	if (args_info->latticeCnst_given && ! override)
915	<	continue;
916	<	local_args_info.latticeCnst_given = 1;
504	<	args_info->latticeCnst_given = 1;
505	<	args_info->latticeCnst_arg = strtod (optarg, &stop_char);
506	<	if (!(stop_char && *stop_char == '\0')) {
507	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
909	>
910	>
911	>	if (update_arg( (void *)&(args_info->latticeConstant_arg),
912	>	&(args_info->latticeConstant_orig), &(args_info->latticeConstant_given),
913	>	&(local_args_info.latticeConstant_given), optarg, 0, 0, ARG_DOUBLE,
914	>	check_ambiguity, override, 0, 0,
915	>	"latticeConstant", '-',
916	>	additional_error))
917		goto failure;
918	<	}
510	<	if (args_info->latticeCnst_orig)
511	<	free (args_info->latticeCnst_orig); /* free previous string */
512	<	args_info->latticeCnst_orig = gengetopt_strdup (optarg);
918	>
919		}
920		/* Nanoparticle radius in Angstroms.  */
921		else if (strcmp (long_options[option_index].name, "radius") == 0)
922		{
923	<	if (local_args_info.radius_given)
924	<	{
925	<	fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
926	<	goto failure;
927	<	}
928	<	if (args_info->radius_given && ! override)
929	<	continue;
930	<	local_args_info.radius_given = 1;
525	<	args_info->radius_given = 1;
526	<	args_info->radius_arg = strtod (optarg, &stop_char);
527	<	if (!(stop_char && *stop_char == '\0')) {
528	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
923	>
924	>
925	>	if (update_arg( (void *)&(args_info->radius_arg),
926	>	&(args_info->radius_orig), &(args_info->radius_given),
927	>	&(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
928	>	check_ambiguity, override, 0, 0,
929	>	"radius", '-',
930	>	additional_error))
931		goto failure;
932	<	}
531	<	if (args_info->radius_orig)
532	<	free (args_info->radius_orig); /* free previous string */
533	<	args_info->radius_orig = gengetopt_strdup (optarg);
932	>
933		}
934	<	/* Radius from the center of the particle to start a new shell in multi-component core-shell particle. Specified for each component > 1 in md file..  */
935	<	else if (strcmp (long_options[option_index].name, "ShellRadius") == 0)
934	>	/* Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file..  */
935	>	else if (strcmp (long_options[option_index].name, "shellRadius") == 0)
936		{
538	–	local_args_info.ShellRadius_given++;
937
938	<	multi_token = get_multiple_arg_token(optarg);
939	<	multi_next = get_multiple_arg_token_next (optarg);
938	>	if (update_multiple_arg_temp(&shellRadius_list,
939	>	&(local_args_info.shellRadius_given), optarg, 0, 0, ARG_DOUBLE,
940	>	"shellRadius", '-',
941	>	additional_error))
942	>	goto failure;
943
543	–	while (1)
544	–	{
545	–	ShellRadius_new = (struct ShellRadius_list *) malloc (sizeof (struct ShellRadius_list));
546	–	ShellRadius_new->next = ShellRadius_list;
547	–	ShellRadius_list = ShellRadius_new;
548	–	ShellRadius_new->ShellRadius_arg = strtod (multi_token, &stop_char);
549	–	if (!(stop_char && *stop_char == '\0')) {
550	–	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token);
551	–	goto failure;
552	–	}
553	–	ShellRadius_new->ShellRadius_orig = multi_token;
554	–
555	–	if (multi_next)
556	–	{
557	–	multi_token = get_multiple_arg_token(multi_next);
558	–	multi_next = get_multiple_arg_token_next (multi_next);
559	–	local_args_info.ShellRadius_given++;
560	–	}
561	–	else
562	–	break;
563	–	}
564	–	break;
944		}
945	<	/* (Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file..  */
945	>	/* Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file..  */
946		else if (strcmp (long_options[option_index].name, "molFraction") == 0)
947		{
569	–	local_args_info.molFraction_given++;
948
949	<	multi_token = get_multiple_arg_token(optarg);
950	<	multi_next = get_multiple_arg_token_next (optarg);
949	>	if (update_multiple_arg_temp(&molFraction_list,
950	>	&(local_args_info.molFraction_given), optarg, 0, 0, ARG_DOUBLE,
951	>	"molFraction", '-',
952	>	additional_error))
953	>	goto failure;
954
955	<	while (1)
956	<	{
957	<	molFraction_new = (struct molFraction_list *) malloc (sizeof (struct molFraction_list));
958	<	molFraction_new->next = molFraction_list;
578	<	molFraction_list = molFraction_new;
579	<	molFraction_new->molFraction_arg = strtod (multi_token, &stop_char);
580	<	if (!(stop_char && *stop_char == '\0')) {
581	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token);
582	<	goto failure;
583	<	}
584	<	molFraction_new->molFraction_orig = multi_token;
955	>	}
956	>	/* Percentage of atoms to remove from within vacancy range.  */
957	>	else if (strcmp (long_options[option_index].name, "vacancyPercent") == 0)
958	>	{
959
960	<	if (multi_next)
961	<	{
962	<	multi_token = get_multiple_arg_token(multi_next);
963	<	multi_next = get_multiple_arg_token_next (multi_next);
964	<	local_args_info.molFraction_given++;
965	<	}
966	<	else
967	<	break;
968	<	}
595	<	break;
960	>
961	>	if (update_arg( (void *)&(args_info->vacancyPercent_arg),
962	>	&(args_info->vacancyPercent_orig), &(args_info->vacancyPercent_given),
963	>	&(local_args_info.vacancyPercent_given), optarg, 0, 0, ARG_DOUBLE,
964	>	check_ambiguity, override, 0, 0,
965	>	"vacancyPercent", '-',
966	>	additional_error))
967	>	goto failure;
968	>
969		}
970	<	/* Percentage of vacancies to build.  */
971	<	else if (strcmp (long_options[option_index].name, "vacancyPCT") == 0)
970	>	/* Radius arround core-shell where vacancies should be located..  */
971	>	else if (strcmp (long_options[option_index].name, "vacancyInnerRadius") == 0)
972		{
973	<	if (local_args_info.vacancyPCT_given)
974	<	{
975	<	fprintf (stderr, "%s: `--vacancyPCT' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
976	<	goto failure;
977	<	}
978	<	if (args_info->vacancyPCT_given && ! override)
979	<	continue;
980	<	local_args_info.vacancyPCT_given = 1;
608	<	args_info->vacancyPCT_given = 1;
609	<	args_info->vacancyPCT_arg = strtod (optarg, &stop_char);
610	<	if (!(stop_char && *stop_char == '\0')) {
611	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
973	>
974	>
975	>	if (update_arg( (void *)&(args_info->vacancyInnerRadius_arg),
976	>	&(args_info->vacancyInnerRadius_orig), &(args_info->vacancyInnerRadius_given),
977	>	&(local_args_info.vacancyInnerRadius_given), optarg, 0, 0, ARG_DOUBLE,
978	>	check_ambiguity, override, 0, 0,
979	>	"vacancyInnerRadius", '-',
980	>	additional_error))
981		goto failure;
982	<	}
614	<	if (args_info->vacancyPCT_orig)
615	<	free (args_info->vacancyPCT_orig); /* free previous string */
616	<	args_info->vacancyPCT_orig = gengetopt_strdup (optarg);
982	>
983		}
984		/* Radius arround core-shell where vacancies should be located..  */
985	<	else if (strcmp (long_options[option_index].name, "vacancyRadius") == 0)
985	>	else if (strcmp (long_options[option_index].name, "vacancyOuterRadius") == 0)
986		{
621	–	local_args_info.vacancyRadius_given++;
987
623	–	multi_token = get_multiple_arg_token(optarg);
624	–	multi_next = get_multiple_arg_token_next (optarg);
988
989	<	while (1)
990	<	{
991	<	vacancyRadius_new = (struct vacancyRadius_list *) malloc (sizeof (struct vacancyRadius_list));
992	<	vacancyRadius_new->next = vacancyRadius_list;
993	<	vacancyRadius_list = vacancyRadius_new;
994	<	vacancyRadius_new->vacancyRadius_arg = strtod (multi_token, &stop_char);
995	<	if (!(stop_char && *stop_char == '\0')) {
633	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token);
634	<	goto failure;
635	<	}
636	<	vacancyRadius_new->vacancyRadius_orig = multi_token;
989	>	if (update_arg( (void *)&(args_info->vacancyOuterRadius_arg),
990	>	&(args_info->vacancyOuterRadius_orig), &(args_info->vacancyOuterRadius_given),
991	>	&(local_args_info.vacancyOuterRadius_given), optarg, 0, 0, ARG_DOUBLE,
992	>	check_ambiguity, override, 0, 0,
993	>	"vacancyOuterRadius", '-',
994	>	additional_error))
995	>	goto failure;
996
638	–	if (multi_next)
639	–	{
640	–	multi_token = get_multiple_arg_token(multi_next);
641	–	multi_next = get_multiple_arg_token_next (multi_next);
642	–	local_args_info.vacancyRadius_given++;
643	–	}
644	–	else
645	–	break;
646	–	}
647	–	break;
997		}
998
999		break;
#	Line 659 | Line 1008 | cmdline_parser_internal (int argc, char * const *argv,
1008		} /* while */
1009
1010
1011	<	if (local_args_info.ShellRadius_given && ShellRadius_list)
1012	<	{
1013	<	struct ShellRadius_list *tmp;
1014	<	args_info->ShellRadius_arg = (double *) realloc (args_info->ShellRadius_arg, (args_info->ShellRadius_given + local_args_info.ShellRadius_given) * sizeof (double));
1015	<	args_info->ShellRadius_orig = (char **) realloc (args_info->ShellRadius_orig, (args_info->ShellRadius_given + local_args_info.ShellRadius_given) * sizeof (char *));
1016	<	for (i = (local_args_info.ShellRadius_given - 1); i >= 0; --i)
1017	<	{
1018	<	tmp = ShellRadius_list;
670	<	args_info->ShellRadius_arg [i + args_info->ShellRadius_given] = ShellRadius_list->ShellRadius_arg;
671	<	args_info->ShellRadius_orig [i + args_info->ShellRadius_given] = ShellRadius_list->ShellRadius_orig;
672	<	ShellRadius_list = ShellRadius_list->next;
673	<	free (tmp);
674	<	}
675	<	}
676	<
677	<	if (local_args_info.molFraction_given && molFraction_list)
678	<	{
679	<	struct molFraction_list *tmp;
680	<	args_info->molFraction_arg = (double *) realloc (args_info->molFraction_arg, (args_info->molFraction_given + local_args_info.molFraction_given) * sizeof (double));
681	<	args_info->molFraction_orig = (char **) realloc (args_info->molFraction_orig, (args_info->molFraction_given + local_args_info.molFraction_given) * sizeof (char *));
682	<	for (i = (local_args_info.molFraction_given - 1); i >= 0; --i)
683	<	{
684	<	tmp = molFraction_list;
685	<	args_info->molFraction_arg [i + args_info->molFraction_given] = molFraction_list->molFraction_arg;
686	<	args_info->molFraction_orig [i + args_info->molFraction_given] = molFraction_list->molFraction_orig;
687	<	molFraction_list = molFraction_list->next;
688	<	free (tmp);
689	<	}
690	<	}
691	<
692	<	if (local_args_info.vacancyRadius_given && vacancyRadius_list)
693	<	{
694	<	struct vacancyRadius_list *tmp;
695	<	args_info->vacancyRadius_arg = (double *) realloc (args_info->vacancyRadius_arg, (args_info->vacancyRadius_given + local_args_info.vacancyRadius_given) * sizeof (double));
696	<	args_info->vacancyRadius_orig = (char **) realloc (args_info->vacancyRadius_orig, (args_info->vacancyRadius_given + local_args_info.vacancyRadius_given) * sizeof (char *));
697	<	for (i = (local_args_info.vacancyRadius_given - 1); i >= 0; --i)
698	<	{
699	<	tmp = vacancyRadius_list;
700	<	args_info->vacancyRadius_arg [i + args_info->vacancyRadius_given] = vacancyRadius_list->vacancyRadius_arg;
701	<	args_info->vacancyRadius_orig [i + args_info->vacancyRadius_given] = vacancyRadius_list->vacancyRadius_orig;
702	<	vacancyRadius_list = vacancyRadius_list->next;
703	<	free (tmp);
704	<	}
705	<	}
706	<
1011	>	update_multiple_arg((void *)&(args_info->shellRadius_arg),
1012	>	&(args_info->shellRadius_orig), args_info->shellRadius_given,
1013	>	local_args_info.shellRadius_given, 0 ,
1014	>	ARG_DOUBLE, shellRadius_list);
1015	>	update_multiple_arg((void *)&(args_info->molFraction_arg),
1016	>	&(args_info->molFraction_orig), args_info->molFraction_given,
1017	>	local_args_info.molFraction_given, 0 ,
1018	>	ARG_DOUBLE, molFraction_list);
1019
1020	<	args_info->ShellRadius_given += local_args_info.ShellRadius_given;
1021	<	local_args_info.ShellRadius_given = 0;
1020	>	args_info->shellRadius_given += local_args_info.shellRadius_given;
1021	>	local_args_info.shellRadius_given = 0;
1022		args_info->molFraction_given += local_args_info.molFraction_given;
1023		local_args_info.molFraction_given = 0;
712	–	args_info->vacancyRadius_given += local_args_info.vacancyRadius_given;
713	–	local_args_info.vacancyRadius_given = 0;
1024
1025		if (check_required)
1026		{
#	Line 725 | Line 1035 | cmdline_parser_internal (int argc, char * const *argv,
1035		if (optind < argc)
1036		{
1037		int i = 0 ;
1038	+	int found_prog_name = 0;
1039	+	/* whether program name, i.e., argv[0], is in the remaining args
1040	+	(this may happen with some implementations of getopt,
1041	+	but surely not with the one included by gengetopt) */
1042
1043	<	args_info->inputs_num = argc - optind ;
1043	>	i = optind;
1044	>	while (i < argc)
1045	>	if (argv[i++] == argv[0]) {
1046	>	found_prog_name = 1;
1047	>	break;
1048	>	}
1049	>	i = 0;
1050	>
1051	>	args_info->inputs_num = argc - optind - found_prog_name;
1052		args_info->inputs =
1053		(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
1054		while (optind < argc)
1055	<	args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind++]) ;
1055	>	if (argv[optind++] != argv[0])
1056	>	args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
1057		}
1058
1059		return 0;
1060
1061		failure:
1062	<	if (ShellRadius_list)
1063	<	{
741	<	struct ShellRadius_list *tmp;
742	<	while (ShellRadius_list)
743	<	{
744	<	tmp = ShellRadius_list;
745	<	free (ShellRadius_list->ShellRadius_orig);
746	<	ShellRadius_list = ShellRadius_list->next;
747	<	free (tmp);
748	<	}
749	<	}
750	<	if (molFraction_list)
751	<	{
752	<	struct molFraction_list *tmp;
753	<	while (molFraction_list)
754	<	{
755	<	tmp = molFraction_list;
756	<	free (molFraction_list->molFraction_orig);
757	<	molFraction_list = molFraction_list->next;
758	<	free (tmp);
759	<	}
760	<	}
761	<	if (vacancyRadius_list)
762	<	{
763	<	struct vacancyRadius_list *tmp;
764	<	while (vacancyRadius_list)
765	<	{
766	<	tmp = vacancyRadius_list;
767	<	free (vacancyRadius_list->vacancyRadius_orig);
768	<	vacancyRadius_list = vacancyRadius_list->next;
769	<	free (tmp);
770	<	}
771	<	}
1062	>	free_list (shellRadius_list, 0 );
1063	>	free_list (molFraction_list, 0 );
1064
1065		cmdline_parser_release (&local_args_info);
1066		return (EXIT_FAILURE);

Comparing:
trunk/src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.c (property svn:keywords), Revision 1069 by chuckv, Fri Oct 13 20:16:59 2006 UTC vs.
branches/development/src/applications/nanoparticleBuilder/nanoparticleBuilderCmd.c (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines