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/* |
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< |
File autogenerated by gengetopt version 2.16 |
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> |
File autogenerated by gengetopt version 2.19.1 |
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generated with the following command: |
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< |
gengetopt -F StaticPropsCmd |
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> |
gengetopt --file-name=StaticPropsCmd -u |
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|
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The developers of gengetopt consider the fixed text that goes in all |
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gengetopt output files to be in the public domain: |
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|
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#include "StaticPropsCmd.h" |
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|
| 24 |
+ |
const char *gengetopt_args_info_purpose = ""; |
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+ |
|
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+ |
const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]..."; |
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+ |
|
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+ |
const char *gengetopt_args_info_description = ""; |
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+ |
|
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+ |
const char *gengetopt_args_info_help[] = { |
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+ |
" -h, --help Print help and exit", |
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+ |
" -V, --version Print version and exit", |
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+ |
" -i, --input=filename input dump file", |
| 34 |
+ |
" -o, --output=filename output file name", |
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+ |
" -n, --step=INT process every n frame (default=`1')", |
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+ |
" -b, --nbins=INT number of bins (general purpose) \n (default=`100')", |
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+ |
" -x, --nbins_x=INT number of bins in x axis (default=`100')", |
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+ |
" -y, --nbins_y=INT number of bins in y axis (default=`100')", |
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+ |
" -a, --nanglebins=INT number of bins for cos(angle) (default=`50')", |
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+ |
" --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
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+ |
" -c, --rcut=DOUBLE cutoff radius (rcut)", |
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+ |
" -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')", |
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+ |
" --sele1=selection script select the first stuntdouble set", |
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+ |
" --sele2=selection script select the second stuntdouble set", |
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+ |
" --sele3=selection script select the third stuntdouble set", |
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" --refsele=selection script\n select reference (use and only use with --gxyz)", |
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" --molname=STRING molecule name", |
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+ |
" --begin=INT begin internal index", |
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" --end=INT end internal index", |
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" --radius=DOUBLE nanoparticle radius", |
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"\n Group: staticProps\n an option of this group is required", |
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+ |
" --bo bond order parameter (--rcut must be specified)", |
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+ |
" --bor bond order parameter as a function of radius \n (--rcut must be specified)", |
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" --bad N(theta) bond angle density within (--rcut must \n be specified)", |
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+ |
" -g, --gofr g(r)", |
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" --r_theta g(r, cos(theta))", |
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" --r_omega g(r, cos(omega))", |
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" --theta_omega g(cos(theta), cos(omega))", |
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+ |
" --gxyz g(x, y, z)", |
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+ |
" -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)", |
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" --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)", |
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+ |
" -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", |
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" -d, --density density plot", |
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" --slab_density slab density", |
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" --hxy hxy", |
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" --rho_r rho of R", |
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" --hullvol hull volume of nanoparticle", |
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0 |
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+ |
}; |
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|
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static |
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void clear_given (struct gengetopt_args_info *args_info); |
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static |
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args_info->input_given = 0 ; |
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args_info->output_given = 0 ; |
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args_info->step_given = 0 ; |
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< |
args_info->nrbins_given = 0 ; |
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> |
args_info->nbins_given = 0 ; |
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> |
args_info->nbins_x_given = 0 ; |
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> |
args_info->nbins_y_given = 0 ; |
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args_info->nanglebins_given = 0 ; |
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args_info->length_given = 0 ; |
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args_info->rcut_given = 0 ; |
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args_info->zoffset_given = 0 ; |
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args_info->sele1_given = 0 ; |
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args_info->sele2_given = 0 ; |
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args_info->molname_given = 0 ; |
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args_info->begin_given = 0 ; |
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args_info->end_given = 0 ; |
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+ |
args_info->radius_given = 0 ; |
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+ |
args_info->bo_given = 0 ; |
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+ |
args_info->bor_given = 0 ; |
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+ |
args_info->bad_given = 0 ; |
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args_info->gofr_given = 0 ; |
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args_info->r_theta_given = 0 ; |
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args_info->r_omega_given = 0 ; |
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args_info->theta_omega_given = 0 ; |
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args_info->gxyz_given = 0 ; |
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args_info->p2_given = 0 ; |
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+ |
args_info->rp2_given = 0 ; |
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args_info->scd_given = 0 ; |
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args_info->density_given = 0 ; |
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args_info->slab_density_given = 0 ; |
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+ |
args_info->hxy_given = 0 ; |
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+ |
args_info->rho_r_given = 0 ; |
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+ |
args_info->hullvol_given = 0 ; |
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args_info->staticProps_group_counter = 0 ; |
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} |
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|
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args_info->output_orig = NULL; |
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args_info->step_arg = 1; |
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args_info->step_orig = NULL; |
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< |
args_info->nrbins_arg = 100; |
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< |
args_info->nrbins_orig = NULL; |
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> |
args_info->nbins_arg = 100; |
| 137 |
> |
args_info->nbins_orig = NULL; |
| 138 |
> |
args_info->nbins_x_arg = 100; |
| 139 |
> |
args_info->nbins_x_orig = NULL; |
| 140 |
> |
args_info->nbins_y_arg = 100; |
| 141 |
> |
args_info->nbins_y_orig = NULL; |
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args_info->nanglebins_arg = 50; |
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args_info->nanglebins_orig = NULL; |
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args_info->length_orig = NULL; |
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+ |
args_info->rcut_orig = NULL; |
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args_info->zoffset_arg = 0; |
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args_info->zoffset_orig = NULL; |
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args_info->sele1_arg = NULL; |
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args_info->molname_orig = NULL; |
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args_info->begin_orig = NULL; |
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args_info->end_orig = NULL; |
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args_info->radius_orig = NULL; |
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|
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} |
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|
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+ |
static |
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+ |
void init_args_info(struct gengetopt_args_info *args_info) |
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{ |
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+ |
args_info->help_help = gengetopt_args_info_help[0] ; |
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+ |
args_info->version_help = gengetopt_args_info_help[1] ; |
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+ |
args_info->input_help = gengetopt_args_info_help[2] ; |
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+ |
args_info->output_help = gengetopt_args_info_help[3] ; |
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+ |
args_info->step_help = gengetopt_args_info_help[4] ; |
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+ |
args_info->nbins_help = gengetopt_args_info_help[5] ; |
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+ |
args_info->nbins_x_help = gengetopt_args_info_help[6] ; |
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+ |
args_info->nbins_y_help = gengetopt_args_info_help[7] ; |
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+ |
args_info->nanglebins_help = gengetopt_args_info_help[8] ; |
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+ |
args_info->length_help = gengetopt_args_info_help[9] ; |
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+ |
args_info->rcut_help = gengetopt_args_info_help[10] ; |
| 178 |
+ |
args_info->zoffset_help = gengetopt_args_info_help[11] ; |
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+ |
args_info->sele1_help = gengetopt_args_info_help[12] ; |
| 180 |
+ |
args_info->sele2_help = gengetopt_args_info_help[13] ; |
| 181 |
+ |
args_info->sele3_help = gengetopt_args_info_help[14] ; |
| 182 |
+ |
args_info->refsele_help = gengetopt_args_info_help[15] ; |
| 183 |
+ |
args_info->molname_help = gengetopt_args_info_help[16] ; |
| 184 |
+ |
args_info->begin_help = gengetopt_args_info_help[17] ; |
| 185 |
+ |
args_info->end_help = gengetopt_args_info_help[18] ; |
| 186 |
+ |
args_info->radius_help = gengetopt_args_info_help[19] ; |
| 187 |
+ |
args_info->bo_help = gengetopt_args_info_help[20] ; |
| 188 |
+ |
args_info->bor_help = gengetopt_args_info_help[21] ; |
| 189 |
+ |
args_info->bad_help = gengetopt_args_info_help[22] ; |
| 190 |
+ |
args_info->gofr_help = gengetopt_args_info_help[23] ; |
| 191 |
+ |
args_info->r_theta_help = gengetopt_args_info_help[24] ; |
| 192 |
+ |
args_info->r_omega_help = gengetopt_args_info_help[25] ; |
| 193 |
+ |
args_info->theta_omega_help = gengetopt_args_info_help[26] ; |
| 194 |
+ |
args_info->gxyz_help = gengetopt_args_info_help[27] ; |
| 195 |
+ |
args_info->p2_help = gengetopt_args_info_help[28] ; |
| 196 |
+ |
args_info->rp2_help = gengetopt_args_info_help[29] ; |
| 197 |
+ |
args_info->scd_help = gengetopt_args_info_help[30] ; |
| 198 |
+ |
args_info->density_help = gengetopt_args_info_help[31] ; |
| 199 |
+ |
args_info->slab_density_help = gengetopt_args_info_help[32] ; |
| 200 |
+ |
args_info->hxy_help = gengetopt_args_info_help[33] ; |
| 201 |
+ |
args_info->rho_r_help = gengetopt_args_info_help[34] ; |
| 202 |
+ |
args_info->hullvol_help = gengetopt_args_info_help[35] ; |
| 203 |
+ |
|
| 204 |
+ |
} |
| 205 |
+ |
|
| 206 |
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void |
| 207 |
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cmdline_parser_print_version (void) |
| 208 |
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{ |
| 212 |
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void |
| 213 |
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cmdline_parser_print_help (void) |
| 214 |
|
{ |
| 215 |
+ |
int i = 0; |
| 216 |
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cmdline_parser_print_version (); |
| 217 |
< |
printf("\nUsage: StaticProps [OPTIONS]...\n\n"); |
| 218 |
< |
printf("%s\n"," -h, --help Print help and exit"); |
| 219 |
< |
printf("%s\n"," -V, --version Print version and exit"); |
| 220 |
< |
printf("%s\n"," -i, --input=filename input dump file"); |
| 221 |
< |
printf("%s\n"," -o, --output=filename output file name"); |
| 222 |
< |
printf("%s\n"," -n, --step=INT process every n frame (default=`1')"); |
| 223 |
< |
printf("%s\n"," -r, --nrbins=INT number of bins for distance (default=`100')"); |
| 224 |
< |
printf("%s\n"," -a, --nanglebins=INT number of bins for cos(angle) (default=`50')"); |
| 225 |
< |
printf("%s\n"," -l, --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)"); |
| 226 |
< |
printf("%s\n"," -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')"); |
| 227 |
< |
printf("%s\n"," --sele1=selection script select the first stuntdouble set"); |
| 121 |
< |
printf("%s\n"," --sele2=selection script select the second stuntdouble set"); |
| 122 |
< |
printf("%s\n"," --sele3=selection script select the third stuntdouble set"); |
| 123 |
< |
printf("%s\n"," --refsele=selection script\n select reference (use and only use with --gxyz)"); |
| 124 |
< |
printf("%s\n"," --molname=STRING molecule name"); |
| 125 |
< |
printf("%s\n"," --begin=INT begin interanl index"); |
| 126 |
< |
printf("%s\n"," --end=INT end internal index"); |
| 127 |
< |
printf("%s\n","\n Group: staticProps\n an option of this group is required"); |
| 128 |
< |
printf("%s\n"," --gofr g(r)"); |
| 129 |
< |
printf("%s\n"," --r_theta g(r, cos(theta))"); |
| 130 |
< |
printf("%s\n"," --r_omega g(r, cos(omega))"); |
| 131 |
< |
printf("%s\n"," --theta_omega g(cos(theta), cos(omega))"); |
| 132 |
< |
printf("%s\n"," --gxyz g(x, y, z)"); |
| 133 |
< |
printf("%s\n"," --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)"); |
| 134 |
< |
printf("%s\n"," --scd scd order parameter(either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)"); |
| 135 |
< |
printf("%s\n"," --density density plot (--sele1 must be specified)"); |
| 136 |
< |
printf("%s\n"," --slab_density slab density (--sele1 must be specified)"); |
| 137 |
< |
|
| 217 |
> |
|
| 218 |
> |
if (strlen(gengetopt_args_info_purpose) > 0) |
| 219 |
> |
printf("\n%s\n", gengetopt_args_info_purpose); |
| 220 |
> |
|
| 221 |
> |
printf("\n%s\n\n", gengetopt_args_info_usage); |
| 222 |
> |
|
| 223 |
> |
if (strlen(gengetopt_args_info_description) > 0) |
| 224 |
> |
printf("%s\n", gengetopt_args_info_description); |
| 225 |
> |
|
| 226 |
> |
while (gengetopt_args_info_help[i]) |
| 227 |
> |
printf("%s\n", gengetopt_args_info_help[i++]); |
| 228 |
|
} |
| 229 |
|
|
| 230 |
|
void |
| 232 |
|
{ |
| 233 |
|
clear_given (args_info); |
| 234 |
|
clear_args (args_info); |
| 235 |
+ |
init_args_info (args_info); |
| 236 |
+ |
|
| 237 |
+ |
args_info->inputs = NULL; |
| 238 |
+ |
args_info->inputs_num = 0; |
| 239 |
|
} |
| 240 |
|
|
| 241 |
|
static void |
| 242 |
|
cmdline_parser_release (struct gengetopt_args_info *args_info) |
| 243 |
|
{ |
| 244 |
|
|
| 245 |
+ |
unsigned int i; |
| 246 |
|
if (args_info->input_arg) |
| 247 |
|
{ |
| 248 |
|
free (args_info->input_arg); /* free previous argument */ |
| 268 |
|
free (args_info->step_orig); /* free previous argument */ |
| 269 |
|
args_info->step_orig = 0; |
| 270 |
|
} |
| 271 |
< |
if (args_info->nrbins_orig) |
| 271 |
> |
if (args_info->nbins_orig) |
| 272 |
|
{ |
| 273 |
< |
free (args_info->nrbins_orig); /* free previous argument */ |
| 274 |
< |
args_info->nrbins_orig = 0; |
| 273 |
> |
free (args_info->nbins_orig); /* free previous argument */ |
| 274 |
> |
args_info->nbins_orig = 0; |
| 275 |
|
} |
| 276 |
+ |
if (args_info->nbins_x_orig) |
| 277 |
+ |
{ |
| 278 |
+ |
free (args_info->nbins_x_orig); /* free previous argument */ |
| 279 |
+ |
args_info->nbins_x_orig = 0; |
| 280 |
+ |
} |
| 281 |
+ |
if (args_info->nbins_y_orig) |
| 282 |
+ |
{ |
| 283 |
+ |
free (args_info->nbins_y_orig); /* free previous argument */ |
| 284 |
+ |
args_info->nbins_y_orig = 0; |
| 285 |
+ |
} |
| 286 |
|
if (args_info->nanglebins_orig) |
| 287 |
|
{ |
| 288 |
|
free (args_info->nanglebins_orig); /* free previous argument */ |
| 293 |
|
free (args_info->length_orig); /* free previous argument */ |
| 294 |
|
args_info->length_orig = 0; |
| 295 |
|
} |
| 296 |
+ |
if (args_info->rcut_orig) |
| 297 |
+ |
{ |
| 298 |
+ |
free (args_info->rcut_orig); /* free previous argument */ |
| 299 |
+ |
args_info->rcut_orig = 0; |
| 300 |
+ |
} |
| 301 |
|
if (args_info->zoffset_orig) |
| 302 |
|
{ |
| 303 |
|
free (args_info->zoffset_orig); /* free previous argument */ |
| 363 |
|
free (args_info->end_orig); /* free previous argument */ |
| 364 |
|
args_info->end_orig = 0; |
| 365 |
|
} |
| 366 |
+ |
if (args_info->radius_orig) |
| 367 |
+ |
{ |
| 368 |
+ |
free (args_info->radius_orig); /* free previous argument */ |
| 369 |
+ |
args_info->radius_orig = 0; |
| 370 |
+ |
} |
| 371 |
|
|
| 372 |
+ |
for (i = 0; i < args_info->inputs_num; ++i) |
| 373 |
+ |
free (args_info->inputs [i]); |
| 374 |
+ |
|
| 375 |
+ |
if (args_info->inputs_num) |
| 376 |
+ |
free (args_info->inputs); |
| 377 |
+ |
|
| 378 |
|
clear_given (args_info); |
| 379 |
|
} |
| 380 |
|
|
| 419 |
|
fprintf(outfile, "%s\n", "step"); |
| 420 |
|
} |
| 421 |
|
} |
| 422 |
< |
if (args_info->nrbins_given) { |
| 423 |
< |
if (args_info->nrbins_orig) { |
| 424 |
< |
fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig); |
| 422 |
> |
if (args_info->nbins_given) { |
| 423 |
> |
if (args_info->nbins_orig) { |
| 424 |
> |
fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig); |
| 425 |
|
} else { |
| 426 |
< |
fprintf(outfile, "%s\n", "nrbins"); |
| 426 |
> |
fprintf(outfile, "%s\n", "nbins"); |
| 427 |
|
} |
| 428 |
|
} |
| 429 |
+ |
if (args_info->nbins_x_given) { |
| 430 |
+ |
if (args_info->nbins_x_orig) { |
| 431 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig); |
| 432 |
+ |
} else { |
| 433 |
+ |
fprintf(outfile, "%s\n", "nbins_x"); |
| 434 |
+ |
} |
| 435 |
+ |
} |
| 436 |
+ |
if (args_info->nbins_y_given) { |
| 437 |
+ |
if (args_info->nbins_y_orig) { |
| 438 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig); |
| 439 |
+ |
} else { |
| 440 |
+ |
fprintf(outfile, "%s\n", "nbins_y"); |
| 441 |
+ |
} |
| 442 |
+ |
} |
| 443 |
|
if (args_info->nanglebins_given) { |
| 444 |
|
if (args_info->nanglebins_orig) { |
| 445 |
|
fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig); |
| 454 |
|
fprintf(outfile, "%s\n", "length"); |
| 455 |
|
} |
| 456 |
|
} |
| 457 |
+ |
if (args_info->rcut_given) { |
| 458 |
+ |
if (args_info->rcut_orig) { |
| 459 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig); |
| 460 |
+ |
} else { |
| 461 |
+ |
fprintf(outfile, "%s\n", "rcut"); |
| 462 |
+ |
} |
| 463 |
+ |
} |
| 464 |
|
if (args_info->zoffset_given) { |
| 465 |
|
if (args_info->zoffset_orig) { |
| 466 |
|
fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig); |
| 517 |
|
fprintf(outfile, "%s\n", "end"); |
| 518 |
|
} |
| 519 |
|
} |
| 520 |
+ |
if (args_info->radius_given) { |
| 521 |
+ |
if (args_info->radius_orig) { |
| 522 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig); |
| 523 |
+ |
} else { |
| 524 |
+ |
fprintf(outfile, "%s\n", "radius"); |
| 525 |
+ |
} |
| 526 |
+ |
} |
| 527 |
+ |
if (args_info->bo_given) { |
| 528 |
+ |
fprintf(outfile, "%s\n", "bo"); |
| 529 |
+ |
} |
| 530 |
+ |
if (args_info->bor_given) { |
| 531 |
+ |
fprintf(outfile, "%s\n", "bor"); |
| 532 |
+ |
} |
| 533 |
+ |
if (args_info->bad_given) { |
| 534 |
+ |
fprintf(outfile, "%s\n", "bad"); |
| 535 |
+ |
} |
| 536 |
|
if (args_info->gofr_given) { |
| 537 |
|
fprintf(outfile, "%s\n", "gofr"); |
| 538 |
|
} |
| 551 |
|
if (args_info->p2_given) { |
| 552 |
|
fprintf(outfile, "%s\n", "p2"); |
| 553 |
|
} |
| 554 |
+ |
if (args_info->rp2_given) { |
| 555 |
+ |
fprintf(outfile, "%s\n", "rp2"); |
| 556 |
+ |
} |
| 557 |
|
if (args_info->scd_given) { |
| 558 |
|
fprintf(outfile, "%s\n", "scd"); |
| 559 |
|
} |
| 563 |
|
if (args_info->slab_density_given) { |
| 564 |
|
fprintf(outfile, "%s\n", "slab_density"); |
| 565 |
|
} |
| 566 |
+ |
if (args_info->hxy_given) { |
| 567 |
+ |
fprintf(outfile, "%s\n", "hxy"); |
| 568 |
+ |
} |
| 569 |
+ |
if (args_info->rho_r_given) { |
| 570 |
+ |
fprintf(outfile, "%s\n", "rho_r"); |
| 571 |
+ |
} |
| 572 |
+ |
if (args_info->hullvol_given) { |
| 573 |
+ |
fprintf(outfile, "%s\n", "hullvol"); |
| 574 |
+ |
} |
| 575 |
|
|
| 576 |
|
fclose (outfile); |
| 577 |
|
|
| 611 |
|
if (! args_info->staticProps_group_counter) |
| 612 |
|
return; |
| 613 |
|
|
| 614 |
+ |
args_info->bo_given = 0 ; |
| 615 |
+ |
args_info->bor_given = 0 ; |
| 616 |
+ |
args_info->bad_given = 0 ; |
| 617 |
|
args_info->gofr_given = 0 ; |
| 618 |
|
args_info->r_theta_given = 0 ; |
| 619 |
|
args_info->r_omega_given = 0 ; |
| 620 |
|
args_info->theta_omega_given = 0 ; |
| 621 |
|
args_info->gxyz_given = 0 ; |
| 622 |
|
args_info->p2_given = 0 ; |
| 623 |
+ |
args_info->rp2_given = 0 ; |
| 624 |
|
args_info->scd_given = 0 ; |
| 625 |
|
args_info->density_given = 0 ; |
| 626 |
|
args_info->slab_density_given = 0 ; |
| 627 |
+ |
args_info->hxy_given = 0 ; |
| 628 |
+ |
args_info->rho_r_given = 0 ; |
| 629 |
+ |
args_info->hullvol_given = 0 ; |
| 630 |
|
|
| 631 |
|
args_info->staticProps_group_counter = 0; |
| 632 |
|
} |
| 675 |
|
{ |
| 676 |
|
int error = 0; |
| 677 |
|
|
| 678 |
+ |
/* checks for required options */ |
| 679 |
|
if (! args_info->input_given) |
| 680 |
|
{ |
| 681 |
|
fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : "")); |
| 682 |
|
error = 1; |
| 683 |
|
} |
| 684 |
+ |
|
| 685 |
|
if (args_info->staticProps_group_counter == 0) |
| 686 |
|
{ |
| 687 |
|
fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", prog_name, args_info->staticProps_group_counter, (additional_error ? additional_error : "")); |
| 689 |
|
} |
| 690 |
|
|
| 691 |
|
|
| 692 |
+ |
/* checks for dependences among options */ |
| 693 |
+ |
|
| 694 |
|
return error; |
| 695 |
|
} |
| 696 |
|
|
| 723 |
|
{ "input", 1, NULL, 'i' }, |
| 724 |
|
{ "output", 1, NULL, 'o' }, |
| 725 |
|
{ "step", 1, NULL, 'n' }, |
| 726 |
< |
{ "nrbins", 1, NULL, 'r' }, |
| 726 |
> |
{ "nbins", 1, NULL, 'b' }, |
| 727 |
> |
{ "nbins_x", 1, NULL, 'x' }, |
| 728 |
> |
{ "nbins_y", 1, NULL, 'y' }, |
| 729 |
|
{ "nanglebins", 1, NULL, 'a' }, |
| 730 |
< |
{ "length", 1, NULL, 'l' }, |
| 730 |
> |
{ "length", 1, NULL, 0 }, |
| 731 |
> |
{ "rcut", 1, NULL, 'c' }, |
| 732 |
|
{ "zoffset", 1, NULL, 'z' }, |
| 733 |
|
{ "sele1", 1, NULL, 0 }, |
| 734 |
|
{ "sele2", 1, NULL, 0 }, |
| 737 |
|
{ "molname", 1, NULL, 0 }, |
| 738 |
|
{ "begin", 1, NULL, 0 }, |
| 739 |
|
{ "end", 1, NULL, 0 }, |
| 740 |
< |
{ "gofr", 0, NULL, 0 }, |
| 740 |
> |
{ "radius", 1, NULL, 0 }, |
| 741 |
> |
{ "bo", 0, NULL, 0 }, |
| 742 |
> |
{ "bor", 0, NULL, 0 }, |
| 743 |
> |
{ "bad", 0, NULL, 0 }, |
| 744 |
> |
{ "gofr", 0, NULL, 'g' }, |
| 745 |
|
{ "r_theta", 0, NULL, 0 }, |
| 746 |
|
{ "r_omega", 0, NULL, 0 }, |
| 747 |
|
{ "theta_omega", 0, NULL, 0 }, |
| 748 |
|
{ "gxyz", 0, NULL, 0 }, |
| 749 |
< |
{ "p2", 0, NULL, 0 }, |
| 750 |
< |
{ "scd", 0, NULL, 0 }, |
| 751 |
< |
{ "density", 0, NULL, 0 }, |
| 749 |
> |
{ "p2", 0, NULL, 'p' }, |
| 750 |
> |
{ "rp2", 0, NULL, 0 }, |
| 751 |
> |
{ "scd", 0, NULL, 's' }, |
| 752 |
> |
{ "density", 0, NULL, 'd' }, |
| 753 |
|
{ "slab_density", 0, NULL, 0 }, |
| 754 |
+ |
{ "hxy", 0, NULL, 0 }, |
| 755 |
+ |
{ "rho_r", 0, NULL, 0 }, |
| 756 |
+ |
{ "hullvol", 0, NULL, 0 }, |
| 757 |
|
{ NULL, 0, NULL, 0 } |
| 758 |
|
}; |
| 759 |
|
|
| 760 |
|
stop_char = 0; |
| 761 |
< |
c = getopt_long (argc, argv, "hVi:o:n:r:a:l:z:", long_options, &option_index); |
| 761 |
> |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); |
| 762 |
|
|
| 763 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
| 764 |
|
|
| 830 |
|
args_info->step_orig = gengetopt_strdup (optarg); |
| 831 |
|
break; |
| 832 |
|
|
| 833 |
< |
case 'r': /* number of bins for distance. */ |
| 834 |
< |
if (local_args_info.nrbins_given) |
| 833 |
> |
case 'b': /* number of bins (general purpose). */ |
| 834 |
> |
if (local_args_info.nbins_given) |
| 835 |
|
{ |
| 836 |
< |
fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 836 |
> |
fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 837 |
|
goto failure; |
| 838 |
|
} |
| 839 |
< |
if (args_info->nrbins_given && ! override) |
| 839 |
> |
if (args_info->nbins_given && ! override) |
| 840 |
|
continue; |
| 841 |
< |
local_args_info.nrbins_given = 1; |
| 842 |
< |
args_info->nrbins_given = 1; |
| 843 |
< |
args_info->nrbins_arg = strtol (optarg, &stop_char, 0); |
| 841 |
> |
local_args_info.nbins_given = 1; |
| 842 |
> |
args_info->nbins_given = 1; |
| 843 |
> |
args_info->nbins_arg = strtol (optarg, &stop_char, 0); |
| 844 |
|
if (!(stop_char && *stop_char == '\0')) { |
| 845 |
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 846 |
|
goto failure; |
| 847 |
|
} |
| 848 |
< |
if (args_info->nrbins_orig) |
| 849 |
< |
free (args_info->nrbins_orig); /* free previous string */ |
| 850 |
< |
args_info->nrbins_orig = gengetopt_strdup (optarg); |
| 848 |
> |
if (args_info->nbins_orig) |
| 849 |
> |
free (args_info->nbins_orig); /* free previous string */ |
| 850 |
> |
args_info->nbins_orig = gengetopt_strdup (optarg); |
| 851 |
|
break; |
| 852 |
|
|
| 853 |
+ |
case 'x': /* number of bins in x axis. */ |
| 854 |
+ |
if (local_args_info.nbins_x_given) |
| 855 |
+ |
{ |
| 856 |
+ |
fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 857 |
+ |
goto failure; |
| 858 |
+ |
} |
| 859 |
+ |
if (args_info->nbins_x_given && ! override) |
| 860 |
+ |
continue; |
| 861 |
+ |
local_args_info.nbins_x_given = 1; |
| 862 |
+ |
args_info->nbins_x_given = 1; |
| 863 |
+ |
args_info->nbins_x_arg = strtol (optarg, &stop_char, 0); |
| 864 |
+ |
if (!(stop_char && *stop_char == '\0')) { |
| 865 |
+ |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 866 |
+ |
goto failure; |
| 867 |
+ |
} |
| 868 |
+ |
if (args_info->nbins_x_orig) |
| 869 |
+ |
free (args_info->nbins_x_orig); /* free previous string */ |
| 870 |
+ |
args_info->nbins_x_orig = gengetopt_strdup (optarg); |
| 871 |
+ |
break; |
| 872 |
+ |
|
| 873 |
+ |
case 'y': /* number of bins in y axis. */ |
| 874 |
+ |
if (local_args_info.nbins_y_given) |
| 875 |
+ |
{ |
| 876 |
+ |
fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 877 |
+ |
goto failure; |
| 878 |
+ |
} |
| 879 |
+ |
if (args_info->nbins_y_given && ! override) |
| 880 |
+ |
continue; |
| 881 |
+ |
local_args_info.nbins_y_given = 1; |
| 882 |
+ |
args_info->nbins_y_given = 1; |
| 883 |
+ |
args_info->nbins_y_arg = strtol (optarg, &stop_char, 0); |
| 884 |
+ |
if (!(stop_char && *stop_char == '\0')) { |
| 885 |
+ |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 886 |
+ |
goto failure; |
| 887 |
+ |
} |
| 888 |
+ |
if (args_info->nbins_y_orig) |
| 889 |
+ |
free (args_info->nbins_y_orig); /* free previous string */ |
| 890 |
+ |
args_info->nbins_y_orig = gengetopt_strdup (optarg); |
| 891 |
+ |
break; |
| 892 |
+ |
|
| 893 |
|
case 'a': /* number of bins for cos(angle). */ |
| 894 |
|
if (local_args_info.nanglebins_given) |
| 895 |
|
{ |
| 910 |
|
args_info->nanglebins_orig = gengetopt_strdup (optarg); |
| 911 |
|
break; |
| 912 |
|
|
| 913 |
< |
case 'l': /* maximum length (Defaults to 1/2 smallest length of first frame). */ |
| 914 |
< |
if (local_args_info.length_given) |
| 913 |
> |
case 'c': /* cutoff radius (rcut). */ |
| 914 |
> |
if (local_args_info.rcut_given) |
| 915 |
|
{ |
| 916 |
< |
fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 916 |
> |
fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 917 |
|
goto failure; |
| 918 |
|
} |
| 919 |
< |
if (args_info->length_given && ! override) |
| 919 |
> |
if (args_info->rcut_given && ! override) |
| 920 |
|
continue; |
| 921 |
< |
local_args_info.length_given = 1; |
| 922 |
< |
args_info->length_given = 1; |
| 923 |
< |
args_info->length_arg = strtod (optarg, &stop_char); |
| 921 |
> |
local_args_info.rcut_given = 1; |
| 922 |
> |
args_info->rcut_given = 1; |
| 923 |
> |
args_info->rcut_arg = strtod (optarg, &stop_char); |
| 924 |
|
if (!(stop_char && *stop_char == '\0')) { |
| 925 |
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 926 |
|
goto failure; |
| 927 |
|
} |
| 928 |
< |
if (args_info->length_orig) |
| 929 |
< |
free (args_info->length_orig); /* free previous string */ |
| 930 |
< |
args_info->length_orig = gengetopt_strdup (optarg); |
| 928 |
> |
if (args_info->rcut_orig) |
| 929 |
> |
free (args_info->rcut_orig); /* free previous string */ |
| 930 |
> |
args_info->rcut_orig = gengetopt_strdup (optarg); |
| 931 |
|
break; |
| 932 |
|
|
| 933 |
|
case 'z': /* Where to set the zero for the slab_density calculation. */ |
| 950 |
|
args_info->zoffset_orig = gengetopt_strdup (optarg); |
| 951 |
|
break; |
| 952 |
|
|
| 953 |
+ |
case 'g': /* g(r). */ |
| 954 |
+ |
if (local_args_info.gofr_given) |
| 955 |
+ |
{ |
| 956 |
+ |
fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 957 |
+ |
goto failure; |
| 958 |
+ |
} |
| 959 |
+ |
if (args_info->gofr_given && ! override) |
| 960 |
+ |
continue; |
| 961 |
+ |
local_args_info.gofr_given = 1; |
| 962 |
+ |
args_info->gofr_given = 1; |
| 963 |
+ |
if (args_info->staticProps_group_counter && override) |
| 964 |
+ |
reset_group_staticProps (args_info); |
| 965 |
+ |
args_info->staticProps_group_counter += 1; |
| 966 |
+ |
break; |
| 967 |
|
|
| 968 |
+ |
case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
| 969 |
+ |
if (local_args_info.p2_given) |
| 970 |
+ |
{ |
| 971 |
+ |
fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 972 |
+ |
goto failure; |
| 973 |
+ |
} |
| 974 |
+ |
if (args_info->p2_given && ! override) |
| 975 |
+ |
continue; |
| 976 |
+ |
local_args_info.p2_given = 1; |
| 977 |
+ |
args_info->p2_given = 1; |
| 978 |
+ |
if (args_info->staticProps_group_counter && override) |
| 979 |
+ |
reset_group_staticProps (args_info); |
| 980 |
+ |
args_info->staticProps_group_counter += 1; |
| 981 |
+ |
break; |
| 982 |
+ |
|
| 983 |
+ |
case 's': /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ |
| 984 |
+ |
if (local_args_info.scd_given) |
| 985 |
+ |
{ |
| 986 |
+ |
fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 987 |
+ |
goto failure; |
| 988 |
+ |
} |
| 989 |
+ |
if (args_info->scd_given && ! override) |
| 990 |
+ |
continue; |
| 991 |
+ |
local_args_info.scd_given = 1; |
| 992 |
+ |
args_info->scd_given = 1; |
| 993 |
+ |
if (args_info->staticProps_group_counter && override) |
| 994 |
+ |
reset_group_staticProps (args_info); |
| 995 |
+ |
args_info->staticProps_group_counter += 1; |
| 996 |
+ |
break; |
| 997 |
+ |
|
| 998 |
+ |
case 'd': /* density plot. */ |
| 999 |
+ |
if (local_args_info.density_given) |
| 1000 |
+ |
{ |
| 1001 |
+ |
fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1002 |
+ |
goto failure; |
| 1003 |
+ |
} |
| 1004 |
+ |
if (args_info->density_given && ! override) |
| 1005 |
+ |
continue; |
| 1006 |
+ |
local_args_info.density_given = 1; |
| 1007 |
+ |
args_info->density_given = 1; |
| 1008 |
+ |
if (args_info->staticProps_group_counter && override) |
| 1009 |
+ |
reset_group_staticProps (args_info); |
| 1010 |
+ |
args_info->staticProps_group_counter += 1; |
| 1011 |
+ |
break; |
| 1012 |
+ |
|
| 1013 |
+ |
|
| 1014 |
|
case 0: /* Long option with no short option */ |
| 1015 |
+ |
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
| 1016 |
+ |
if (strcmp (long_options[option_index].name, "length") == 0) |
| 1017 |
+ |
{ |
| 1018 |
+ |
if (local_args_info.length_given) |
| 1019 |
+ |
{ |
| 1020 |
+ |
fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1021 |
+ |
goto failure; |
| 1022 |
+ |
} |
| 1023 |
+ |
if (args_info->length_given && ! override) |
| 1024 |
+ |
continue; |
| 1025 |
+ |
local_args_info.length_given = 1; |
| 1026 |
+ |
args_info->length_given = 1; |
| 1027 |
+ |
args_info->length_arg = strtod (optarg, &stop_char); |
| 1028 |
+ |
if (!(stop_char && *stop_char == '\0')) { |
| 1029 |
+ |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 1030 |
+ |
goto failure; |
| 1031 |
+ |
} |
| 1032 |
+ |
if (args_info->length_orig) |
| 1033 |
+ |
free (args_info->length_orig); /* free previous string */ |
| 1034 |
+ |
args_info->length_orig = gengetopt_strdup (optarg); |
| 1035 |
+ |
} |
| 1036 |
|
/* select the first stuntdouble set. */ |
| 1037 |
< |
if (strcmp (long_options[option_index].name, "sele1") == 0) |
| 1037 |
> |
else if (strcmp (long_options[option_index].name, "sele1") == 0) |
| 1038 |
|
{ |
| 1039 |
|
if (local_args_info.sele1_given) |
| 1040 |
|
{ |
| 1128 |
|
free (args_info->molname_orig); /* free previous string */ |
| 1129 |
|
args_info->molname_orig = gengetopt_strdup (optarg); |
| 1130 |
|
} |
| 1131 |
< |
/* begin interanl index. */ |
| 1131 |
> |
/* begin internal index. */ |
| 1132 |
|
else if (strcmp (long_options[option_index].name, "begin") == 0) |
| 1133 |
|
{ |
| 1134 |
|
if (local_args_info.begin_given) |
| 1170 |
|
free (args_info->end_orig); /* free previous string */ |
| 1171 |
|
args_info->end_orig = gengetopt_strdup (optarg); |
| 1172 |
|
} |
| 1173 |
< |
/* g(r). */ |
| 1174 |
< |
else if (strcmp (long_options[option_index].name, "gofr") == 0) |
| 1173 |
> |
/* nanoparticle radius. */ |
| 1174 |
> |
else if (strcmp (long_options[option_index].name, "radius") == 0) |
| 1175 |
|
{ |
| 1176 |
< |
if (local_args_info.gofr_given) |
| 1176 |
> |
if (local_args_info.radius_given) |
| 1177 |
|
{ |
| 1178 |
< |
fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1178 |
> |
fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1179 |
|
goto failure; |
| 1180 |
|
} |
| 1181 |
< |
if (args_info->gofr_given && ! override) |
| 1181 |
> |
if (args_info->radius_given && ! override) |
| 1182 |
|
continue; |
| 1183 |
< |
local_args_info.gofr_given = 1; |
| 1184 |
< |
args_info->gofr_given = 1; |
| 1183 |
> |
local_args_info.radius_given = 1; |
| 1184 |
> |
args_info->radius_given = 1; |
| 1185 |
> |
args_info->radius_arg = strtod (optarg, &stop_char); |
| 1186 |
> |
if (!(stop_char && *stop_char == '\0')) { |
| 1187 |
> |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
| 1188 |
> |
goto failure; |
| 1189 |
> |
} |
| 1190 |
> |
if (args_info->radius_orig) |
| 1191 |
> |
free (args_info->radius_orig); /* free previous string */ |
| 1192 |
> |
args_info->radius_orig = gengetopt_strdup (optarg); |
| 1193 |
> |
} |
| 1194 |
> |
/* bond order parameter (--rcut must be specified). */ |
| 1195 |
> |
else if (strcmp (long_options[option_index].name, "bo") == 0) |
| 1196 |
> |
{ |
| 1197 |
> |
if (local_args_info.bo_given) |
| 1198 |
> |
{ |
| 1199 |
> |
fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1200 |
> |
goto failure; |
| 1201 |
> |
} |
| 1202 |
> |
if (args_info->bo_given && ! override) |
| 1203 |
> |
continue; |
| 1204 |
> |
local_args_info.bo_given = 1; |
| 1205 |
> |
args_info->bo_given = 1; |
| 1206 |
|
if (args_info->staticProps_group_counter && override) |
| 1207 |
|
reset_group_staticProps (args_info); |
| 1208 |
|
args_info->staticProps_group_counter += 1; |
| 1209 |
|
break; |
| 1210 |
|
} |
| 1211 |
+ |
/* bond order parameter as a function of radius (--rcut must be specified). */ |
| 1212 |
+ |
else if (strcmp (long_options[option_index].name, "bor") == 0) |
| 1213 |
+ |
{ |
| 1214 |
+ |
if (local_args_info.bor_given) |
| 1215 |
+ |
{ |
| 1216 |
+ |
fprintf (stderr, "%s: `--bor' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1217 |
+ |
goto failure; |
| 1218 |
+ |
} |
| 1219 |
+ |
if (args_info->bor_given && ! override) |
| 1220 |
+ |
continue; |
| 1221 |
+ |
local_args_info.bor_given = 1; |
| 1222 |
+ |
args_info->bor_given = 1; |
| 1223 |
+ |
if (args_info->staticProps_group_counter && override) |
| 1224 |
+ |
reset_group_staticProps (args_info); |
| 1225 |
+ |
args_info->staticProps_group_counter += 1; |
| 1226 |
+ |
break; |
| 1227 |
+ |
} |
| 1228 |
+ |
/* N(theta) bond angle density within (--rcut must be specified). */ |
| 1229 |
+ |
else if (strcmp (long_options[option_index].name, "bad") == 0) |
| 1230 |
+ |
{ |
| 1231 |
+ |
if (local_args_info.bad_given) |
| 1232 |
+ |
{ |
| 1233 |
+ |
fprintf (stderr, "%s: `--bad' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1234 |
+ |
goto failure; |
| 1235 |
+ |
} |
| 1236 |
+ |
if (args_info->bad_given && ! override) |
| 1237 |
+ |
continue; |
| 1238 |
+ |
local_args_info.bad_given = 1; |
| 1239 |
+ |
args_info->bad_given = 1; |
| 1240 |
+ |
if (args_info->staticProps_group_counter && override) |
| 1241 |
+ |
reset_group_staticProps (args_info); |
| 1242 |
+ |
args_info->staticProps_group_counter += 1; |
| 1243 |
+ |
break; |
| 1244 |
+ |
} |
| 1245 |
|
/* g(r, cos(theta)). */ |
| 1246 |
|
else if (strcmp (long_options[option_index].name, "r_theta") == 0) |
| 1247 |
|
{ |
| 1310 |
|
args_info->staticProps_group_counter += 1; |
| 1311 |
|
break; |
| 1312 |
|
} |
| 1313 |
< |
/* p2 order parameter (--sele1 and --sele2 must be specified). */ |
| 1314 |
< |
else if (strcmp (long_options[option_index].name, "p2") == 0) |
| 1313 |
> |
/* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
| 1314 |
> |
else if (strcmp (long_options[option_index].name, "rp2") == 0) |
| 1315 |
|
{ |
| 1316 |
< |
if (local_args_info.p2_given) |
| 1316 |
> |
if (local_args_info.rp2_given) |
| 1317 |
|
{ |
| 1318 |
< |
fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1318 |
> |
fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1319 |
|
goto failure; |
| 1320 |
|
} |
| 1321 |
< |
if (args_info->p2_given && ! override) |
| 1321 |
> |
if (args_info->rp2_given && ! override) |
| 1322 |
|
continue; |
| 1323 |
< |
local_args_info.p2_given = 1; |
| 1324 |
< |
args_info->p2_given = 1; |
| 1323 |
> |
local_args_info.rp2_given = 1; |
| 1324 |
> |
args_info->rp2_given = 1; |
| 1325 |
|
if (args_info->staticProps_group_counter && override) |
| 1326 |
|
reset_group_staticProps (args_info); |
| 1327 |
|
args_info->staticProps_group_counter += 1; |
| 1328 |
|
break; |
| 1329 |
|
} |
| 1330 |
< |
/* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ |
| 1331 |
< |
else if (strcmp (long_options[option_index].name, "scd") == 0) |
| 1330 |
> |
/* slab density. */ |
| 1331 |
> |
else if (strcmp (long_options[option_index].name, "slab_density") == 0) |
| 1332 |
|
{ |
| 1333 |
< |
if (local_args_info.scd_given) |
| 1333 |
> |
if (local_args_info.slab_density_given) |
| 1334 |
|
{ |
| 1335 |
< |
fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1335 |
> |
fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1336 |
|
goto failure; |
| 1337 |
|
} |
| 1338 |
< |
if (args_info->scd_given && ! override) |
| 1338 |
> |
if (args_info->slab_density_given && ! override) |
| 1339 |
|
continue; |
| 1340 |
< |
local_args_info.scd_given = 1; |
| 1341 |
< |
args_info->scd_given = 1; |
| 1340 |
> |
local_args_info.slab_density_given = 1; |
| 1341 |
> |
args_info->slab_density_given = 1; |
| 1342 |
|
if (args_info->staticProps_group_counter && override) |
| 1343 |
|
reset_group_staticProps (args_info); |
| 1344 |
|
args_info->staticProps_group_counter += 1; |
| 1345 |
|
break; |
| 1346 |
|
} |
| 1347 |
< |
/* density plot (--sele1 must be specified). */ |
| 1348 |
< |
else if (strcmp (long_options[option_index].name, "density") == 0) |
| 1347 |
> |
/* hxy. */ |
| 1348 |
> |
else if (strcmp (long_options[option_index].name, "hxy") == 0) |
| 1349 |
|
{ |
| 1350 |
< |
if (local_args_info.density_given) |
| 1350 |
> |
if (local_args_info.hxy_given) |
| 1351 |
|
{ |
| 1352 |
< |
fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1352 |
> |
fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1353 |
|
goto failure; |
| 1354 |
|
} |
| 1355 |
< |
if (args_info->density_given && ! override) |
| 1355 |
> |
if (args_info->hxy_given && ! override) |
| 1356 |
|
continue; |
| 1357 |
< |
local_args_info.density_given = 1; |
| 1358 |
< |
args_info->density_given = 1; |
| 1357 |
> |
local_args_info.hxy_given = 1; |
| 1358 |
> |
args_info->hxy_given = 1; |
| 1359 |
|
if (args_info->staticProps_group_counter && override) |
| 1360 |
|
reset_group_staticProps (args_info); |
| 1361 |
|
args_info->staticProps_group_counter += 1; |
| 1362 |
|
break; |
| 1363 |
|
} |
| 1364 |
< |
/* slab density (--sele1 must be specified). */ |
| 1365 |
< |
else if (strcmp (long_options[option_index].name, "slab_density") == 0) |
| 1364 |
> |
/* rho of R. */ |
| 1365 |
> |
else if (strcmp (long_options[option_index].name, "rho_r") == 0) |
| 1366 |
|
{ |
| 1367 |
< |
if (local_args_info.slab_density_given) |
| 1367 |
> |
if (local_args_info.rho_r_given) |
| 1368 |
|
{ |
| 1369 |
< |
fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1369 |
> |
fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1370 |
|
goto failure; |
| 1371 |
|
} |
| 1372 |
< |
if (args_info->slab_density_given && ! override) |
| 1372 |
> |
if (args_info->rho_r_given && ! override) |
| 1373 |
|
continue; |
| 1374 |
< |
local_args_info.slab_density_given = 1; |
| 1375 |
< |
args_info->slab_density_given = 1; |
| 1374 |
> |
local_args_info.rho_r_given = 1; |
| 1375 |
> |
args_info->rho_r_given = 1; |
| 1376 |
|
if (args_info->staticProps_group_counter && override) |
| 1377 |
|
reset_group_staticProps (args_info); |
| 1378 |
|
args_info->staticProps_group_counter += 1; |
| 1379 |
|
break; |
| 1380 |
|
} |
| 1381 |
+ |
/* hull volume of nanoparticle. */ |
| 1382 |
+ |
else if (strcmp (long_options[option_index].name, "hullvol") == 0) |
| 1383 |
+ |
{ |
| 1384 |
+ |
if (local_args_info.hullvol_given) |
| 1385 |
+ |
{ |
| 1386 |
+ |
fprintf (stderr, "%s: `--hullvol' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
| 1387 |
+ |
goto failure; |
| 1388 |
+ |
} |
| 1389 |
+ |
if (args_info->hullvol_given && ! override) |
| 1390 |
+ |
continue; |
| 1391 |
+ |
local_args_info.hullvol_given = 1; |
| 1392 |
+ |
args_info->hullvol_given = 1; |
| 1393 |
+ |
if (args_info->staticProps_group_counter && override) |
| 1394 |
+ |
reset_group_staticProps (args_info); |
| 1395 |
+ |
args_info->staticProps_group_counter += 1; |
| 1396 |
+ |
break; |
| 1397 |
+ |
} |
| 1398 |
|
|
| 1399 |
|
break; |
| 1400 |
|
case '?': /* Invalid option. */ |
| 1425 |
|
if ( error ) |
| 1426 |
|
return (EXIT_FAILURE); |
| 1427 |
|
|
| 1428 |
+ |
if (optind < argc) |
| 1429 |
+ |
{ |
| 1430 |
+ |
int i = 0 ; |
| 1431 |
+ |
int found_prog_name = 0; |
| 1432 |
+ |
/* whether program name, i.e., argv[0], is in the remaining args |
| 1433 |
+ |
(this may happen with some implementations of getopt, |
| 1434 |
+ |
but surely not with the one included by gengetopt) */ |
| 1435 |
+ |
|
| 1436 |
+ |
i = optind; |
| 1437 |
+ |
while (i < argc) |
| 1438 |
+ |
if (argv[i++] == argv[0]) { |
| 1439 |
+ |
found_prog_name = 1; |
| 1440 |
+ |
break; |
| 1441 |
+ |
} |
| 1442 |
+ |
i = 0; |
| 1443 |
+ |
|
| 1444 |
+ |
args_info->inputs_num = argc - optind - found_prog_name; |
| 1445 |
+ |
args_info->inputs = |
| 1446 |
+ |
(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
| 1447 |
+ |
while (optind < argc) |
| 1448 |
+ |
if (argv[optind++] != argv[0]) |
| 1449 |
+ |
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ; |
| 1450 |
+ |
} |
| 1451 |
+ |
|
| 1452 |
|
return 0; |
| 1453 |
|
|
| 1454 |
|
failure: |
