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/* |
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< |
File autogenerated by gengetopt version 2.22 |
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> |
File autogenerated by gengetopt version 2.22.4 |
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generated with the following command: |
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< |
gengetopt -F StaticPropsCmd -u |
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> |
gengetopt --file-name=StaticPropsCmd --unamed-opts |
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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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#include <stdlib.h> |
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#include <string.h> |
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|
20 |
< |
#include "getopt.h" |
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> |
#ifndef FIX_UNUSED |
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> |
#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */ |
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> |
#endif |
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|
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#ifdef WIN32 |
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#include "utils/wingetopt.h" |
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#else |
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#include <getopt.h> |
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#endif |
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|
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#include "StaticPropsCmd.h" |
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const char *gengetopt_args_info_purpose = ""; |
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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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+ |
" --nbins_z=INT number of bins in z 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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" --dz=DOUBLE slab width (dz)", |
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" --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
52 |
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" --zlength=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
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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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" --comsele=selection script\n select stunt doubles for center-of-mass \n reference point", |
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" --seleoffset=INT global index offset for a second object (used \n to define a vector between sites in molecule)", |
60 |
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" --seleoffset2=INT global index offset for a third object (used to \n define a vector between sites in molecule)", |
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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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> |
" --ior icosahedral bond order parameter as a function \n of radius (--rcut must be specified)", |
68 |
> |
" --for FCC bond order parameter as a function of \n radius (--rcut must be specified)", |
69 |
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" --bad N(theta) bond angle density within (--rcut must \n be specified)", |
70 |
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" --count count of molecules matching selection criteria \n (and associated statistics)", |
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" -g, --gofr g(r)", |
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" --gofz g(z)", |
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" --r_theta g(r, cos(theta))", |
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" --r_omega g(r, cos(omega))", |
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" --r_z g(r, z)", |
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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)", |
78 |
> |
" --twodgofr 2D g(r) (Slab width --dz must be specified)", |
79 |
> |
" -p, --p2 p2 order parameter (--sele1 must be specified, \n --sele2 is optional)", |
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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", |
84 |
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" --p_angle p(cos(theta))", |
84 |
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" --p_angle p(cos(theta)) (--sele1 must be specified, \n --sele2 is optional)", |
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" --hxy hxy", |
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" --rho_r rho of R", |
87 |
+ |
" --angle_r angle of R", |
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" --hullvol hull volume of nanoparticle", |
89 |
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" --rodlength length of nanorod", |
90 |
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" -Q, --tet_param tetrahedrality order parameter (Qk)", |
91 |
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" --tet_param_z spatially-resolved tetrahedrality order \n parameter Qk(z)", |
92 |
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" --rnemdz slab-resolved RNEMD statistics (temperature, \n density, velocity)", |
93 |
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" --rnemdr shell-resolved RNEMD statistics (temperature, \n density, angular velocity)", |
94 |
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" --rnemdrt shell and angle-resolved RNEMD statistics \n (temperature, density, angular velocity)", |
95 |
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" --uFreqMap electrostatic potential to frequency map based \n on the Cho nitrile fits", |
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0 |
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}; |
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void clear_args (struct gengetopt_args_info *args_info); |
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static int |
111 |
< |
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
111 |
> |
cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info, |
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struct cmdline_parser_params *params, const char *additional_error); |
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static int |
128 |
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args_info->nbins_given = 0 ; |
129 |
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args_info->nbins_x_given = 0 ; |
130 |
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args_info->nbins_y_given = 0 ; |
131 |
+ |
args_info->nbins_z_given = 0 ; |
132 |
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args_info->nanglebins_given = 0 ; |
107 |
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args_info->length_given = 0 ; |
133 |
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args_info->rcut_given = 0 ; |
134 |
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args_info->dz_given = 0 ; |
135 |
+ |
args_info->length_given = 0 ; |
136 |
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args_info->zlength_given = 0 ; |
137 |
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args_info->zoffset_given = 0 ; |
138 |
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args_info->sele1_given = 0 ; |
139 |
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args_info->sele2_given = 0 ; |
140 |
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args_info->sele3_given = 0 ; |
141 |
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args_info->refsele_given = 0 ; |
142 |
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args_info->comsele_given = 0 ; |
143 |
+ |
args_info->seleoffset_given = 0 ; |
144 |
+ |
args_info->seleoffset2_given = 0 ; |
145 |
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args_info->molname_given = 0 ; |
146 |
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args_info->begin_given = 0 ; |
147 |
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args_info->end_given = 0 ; |
148 |
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args_info->radius_given = 0 ; |
149 |
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args_info->bo_given = 0 ; |
150 |
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args_info->bor_given = 0 ; |
150 |
> |
args_info->ior_given = 0 ; |
151 |
> |
args_info->for_given = 0 ; |
152 |
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args_info->bad_given = 0 ; |
153 |
+ |
args_info->count_given = 0 ; |
154 |
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args_info->gofr_given = 0 ; |
155 |
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args_info->gofz_given = 0 ; |
156 |
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args_info->r_theta_given = 0 ; |
157 |
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args_info->r_omega_given = 0 ; |
158 |
+ |
args_info->r_z_given = 0 ; |
159 |
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args_info->theta_omega_given = 0 ; |
160 |
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args_info->gxyz_given = 0 ; |
161 |
+ |
args_info->twodgofr_given = 0 ; |
162 |
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args_info->p2_given = 0 ; |
163 |
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args_info->rp2_given = 0 ; |
164 |
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args_info->scd_given = 0 ; |
167 |
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args_info->p_angle_given = 0 ; |
168 |
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args_info->hxy_given = 0 ; |
169 |
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args_info->rho_r_given = 0 ; |
170 |
+ |
args_info->angle_r_given = 0 ; |
171 |
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args_info->hullvol_given = 0 ; |
172 |
+ |
args_info->rodlength_given = 0 ; |
173 |
+ |
args_info->tet_param_given = 0 ; |
174 |
+ |
args_info->tet_param_z_given = 0 ; |
175 |
+ |
args_info->rnemdz_given = 0 ; |
176 |
+ |
args_info->rnemdr_given = 0 ; |
177 |
+ |
args_info->rnemdrt_given = 0 ; |
178 |
+ |
args_info->uFreqMap_given = 0 ; |
179 |
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args_info->staticProps_group_counter = 0 ; |
180 |
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} |
181 |
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|
182 |
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static |
183 |
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void clear_args (struct gengetopt_args_info *args_info) |
184 |
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{ |
185 |
+ |
FIX_UNUSED (args_info); |
186 |
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args_info->input_arg = NULL; |
187 |
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args_info->input_orig = NULL; |
188 |
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args_info->output_arg = NULL; |
195 |
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args_info->nbins_x_orig = NULL; |
196 |
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args_info->nbins_y_arg = 100; |
197 |
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args_info->nbins_y_orig = NULL; |
198 |
+ |
args_info->nbins_z_arg = 100; |
199 |
+ |
args_info->nbins_z_orig = NULL; |
200 |
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args_info->nanglebins_arg = 50; |
201 |
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args_info->nanglebins_orig = NULL; |
157 |
– |
args_info->length_orig = NULL; |
202 |
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args_info->rcut_orig = NULL; |
203 |
+ |
args_info->dz_orig = NULL; |
204 |
+ |
args_info->length_orig = NULL; |
205 |
+ |
args_info->zlength_orig = NULL; |
206 |
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args_info->zoffset_arg = 0; |
207 |
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args_info->zoffset_orig = NULL; |
208 |
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args_info->sele1_arg = NULL; |
215 |
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args_info->refsele_orig = NULL; |
216 |
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args_info->comsele_arg = NULL; |
217 |
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args_info->comsele_orig = NULL; |
218 |
+ |
args_info->seleoffset_orig = NULL; |
219 |
+ |
args_info->seleoffset2_orig = NULL; |
220 |
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args_info->molname_arg = NULL; |
221 |
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args_info->molname_orig = NULL; |
222 |
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args_info->begin_orig = NULL; |
238 |
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args_info->nbins_help = gengetopt_args_info_help[5] ; |
239 |
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args_info->nbins_x_help = gengetopt_args_info_help[6] ; |
240 |
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args_info->nbins_y_help = gengetopt_args_info_help[7] ; |
241 |
< |
args_info->nanglebins_help = gengetopt_args_info_help[8] ; |
242 |
< |
args_info->length_help = gengetopt_args_info_help[9] ; |
241 |
> |
args_info->nbins_z_help = gengetopt_args_info_help[8] ; |
242 |
> |
args_info->nanglebins_help = gengetopt_args_info_help[9] ; |
243 |
|
args_info->rcut_help = gengetopt_args_info_help[10] ; |
244 |
< |
args_info->zoffset_help = gengetopt_args_info_help[11] ; |
245 |
< |
args_info->sele1_help = gengetopt_args_info_help[12] ; |
246 |
< |
args_info->sele2_help = gengetopt_args_info_help[13] ; |
247 |
< |
args_info->sele3_help = gengetopt_args_info_help[14] ; |
248 |
< |
args_info->refsele_help = gengetopt_args_info_help[15] ; |
249 |
< |
args_info->comsele_help = gengetopt_args_info_help[16] ; |
250 |
< |
args_info->molname_help = gengetopt_args_info_help[17] ; |
251 |
< |
args_info->begin_help = gengetopt_args_info_help[18] ; |
252 |
< |
args_info->end_help = gengetopt_args_info_help[19] ; |
253 |
< |
args_info->radius_help = gengetopt_args_info_help[20] ; |
254 |
< |
args_info->bo_help = gengetopt_args_info_help[22] ; |
255 |
< |
args_info->bor_help = gengetopt_args_info_help[23] ; |
256 |
< |
args_info->bad_help = gengetopt_args_info_help[24] ; |
257 |
< |
args_info->gofr_help = gengetopt_args_info_help[25] ; |
258 |
< |
args_info->gofz_help = gengetopt_args_info_help[26] ; |
259 |
< |
args_info->r_theta_help = gengetopt_args_info_help[27] ; |
260 |
< |
args_info->r_omega_help = gengetopt_args_info_help[28] ; |
261 |
< |
args_info->theta_omega_help = gengetopt_args_info_help[29] ; |
262 |
< |
args_info->gxyz_help = gengetopt_args_info_help[30] ; |
263 |
< |
args_info->p2_help = gengetopt_args_info_help[31] ; |
264 |
< |
args_info->rp2_help = gengetopt_args_info_help[32] ; |
265 |
< |
args_info->scd_help = gengetopt_args_info_help[33] ; |
266 |
< |
args_info->density_help = gengetopt_args_info_help[34] ; |
267 |
< |
args_info->slab_density_help = gengetopt_args_info_help[35] ; |
268 |
< |
args_info->p_angle_help = gengetopt_args_info_help[36] ; |
269 |
< |
args_info->hxy_help = gengetopt_args_info_help[37] ; |
270 |
< |
args_info->rho_r_help = gengetopt_args_info_help[38] ; |
271 |
< |
args_info->hullvol_help = gengetopt_args_info_help[39] ; |
244 |
> |
args_info->dz_help = gengetopt_args_info_help[11] ; |
245 |
> |
args_info->length_help = gengetopt_args_info_help[12] ; |
246 |
> |
args_info->zlength_help = gengetopt_args_info_help[13] ; |
247 |
> |
args_info->zoffset_help = gengetopt_args_info_help[14] ; |
248 |
> |
args_info->sele1_help = gengetopt_args_info_help[15] ; |
249 |
> |
args_info->sele2_help = gengetopt_args_info_help[16] ; |
250 |
> |
args_info->sele3_help = gengetopt_args_info_help[17] ; |
251 |
> |
args_info->refsele_help = gengetopt_args_info_help[18] ; |
252 |
> |
args_info->comsele_help = gengetopt_args_info_help[19] ; |
253 |
> |
args_info->seleoffset_help = gengetopt_args_info_help[20] ; |
254 |
> |
args_info->seleoffset2_help = gengetopt_args_info_help[21] ; |
255 |
> |
args_info->molname_help = gengetopt_args_info_help[22] ; |
256 |
> |
args_info->begin_help = gengetopt_args_info_help[23] ; |
257 |
> |
args_info->end_help = gengetopt_args_info_help[24] ; |
258 |
> |
args_info->radius_help = gengetopt_args_info_help[25] ; |
259 |
> |
args_info->bo_help = gengetopt_args_info_help[27] ; |
260 |
> |
args_info->ior_help = gengetopt_args_info_help[28] ; |
261 |
> |
args_info->for_help = gengetopt_args_info_help[29] ; |
262 |
> |
args_info->bad_help = gengetopt_args_info_help[30] ; |
263 |
> |
args_info->count_help = gengetopt_args_info_help[31] ; |
264 |
> |
args_info->gofr_help = gengetopt_args_info_help[32] ; |
265 |
> |
args_info->gofz_help = gengetopt_args_info_help[33] ; |
266 |
> |
args_info->r_theta_help = gengetopt_args_info_help[34] ; |
267 |
> |
args_info->r_omega_help = gengetopt_args_info_help[35] ; |
268 |
> |
args_info->r_z_help = gengetopt_args_info_help[36] ; |
269 |
> |
args_info->theta_omega_help = gengetopt_args_info_help[37] ; |
270 |
> |
args_info->gxyz_help = gengetopt_args_info_help[38] ; |
271 |
> |
args_info->twodgofr_help = gengetopt_args_info_help[39] ; |
272 |
> |
args_info->p2_help = gengetopt_args_info_help[40] ; |
273 |
> |
args_info->rp2_help = gengetopt_args_info_help[41] ; |
274 |
> |
args_info->scd_help = gengetopt_args_info_help[42] ; |
275 |
> |
args_info->density_help = gengetopt_args_info_help[43] ; |
276 |
> |
args_info->slab_density_help = gengetopt_args_info_help[44] ; |
277 |
> |
args_info->p_angle_help = gengetopt_args_info_help[45] ; |
278 |
> |
args_info->hxy_help = gengetopt_args_info_help[46] ; |
279 |
> |
args_info->rho_r_help = gengetopt_args_info_help[47] ; |
280 |
> |
args_info->angle_r_help = gengetopt_args_info_help[48] ; |
281 |
> |
args_info->hullvol_help = gengetopt_args_info_help[49] ; |
282 |
> |
args_info->rodlength_help = gengetopt_args_info_help[50] ; |
283 |
> |
args_info->tet_param_help = gengetopt_args_info_help[51] ; |
284 |
> |
args_info->tet_param_z_help = gengetopt_args_info_help[52] ; |
285 |
> |
args_info->rnemdz_help = gengetopt_args_info_help[53] ; |
286 |
> |
args_info->rnemdr_help = gengetopt_args_info_help[54] ; |
287 |
> |
args_info->rnemdrt_help = gengetopt_args_info_help[55] ; |
288 |
> |
args_info->uFreqMap_help = gengetopt_args_info_help[56] ; |
289 |
|
|
290 |
|
} |
291 |
|
|
292 |
|
void |
293 |
|
cmdline_parser_print_version (void) |
294 |
|
{ |
295 |
< |
printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); |
295 |
> |
printf ("%s %s\n", |
296 |
> |
(strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE), |
297 |
> |
CMDLINE_PARSER_VERSION); |
298 |
|
} |
299 |
|
|
300 |
|
static void print_help_common(void) { |
309 |
|
printf("\n"); |
310 |
|
|
311 |
|
if (strlen(gengetopt_args_info_description) > 0) |
312 |
< |
printf("%s\n", gengetopt_args_info_description); |
312 |
> |
printf("%s\n\n", gengetopt_args_info_description); |
313 |
|
} |
314 |
|
|
315 |
|
void |
328 |
|
clear_args (args_info); |
329 |
|
init_args_info (args_info); |
330 |
|
|
331 |
< |
args_info->inputs = NULL; |
331 |
> |
args_info->inputs = 0; |
332 |
|
args_info->inputs_num = 0; |
333 |
|
} |
334 |
|
|
377 |
|
free_string_field (&(args_info->nbins_orig)); |
378 |
|
free_string_field (&(args_info->nbins_x_orig)); |
379 |
|
free_string_field (&(args_info->nbins_y_orig)); |
380 |
+ |
free_string_field (&(args_info->nbins_z_orig)); |
381 |
|
free_string_field (&(args_info->nanglebins_orig)); |
313 |
– |
free_string_field (&(args_info->length_orig)); |
382 |
|
free_string_field (&(args_info->rcut_orig)); |
383 |
+ |
free_string_field (&(args_info->dz_orig)); |
384 |
+ |
free_string_field (&(args_info->length_orig)); |
385 |
+ |
free_string_field (&(args_info->zlength_orig)); |
386 |
|
free_string_field (&(args_info->zoffset_orig)); |
387 |
|
free_string_field (&(args_info->sele1_arg)); |
388 |
|
free_string_field (&(args_info->sele1_orig)); |
394 |
|
free_string_field (&(args_info->refsele_orig)); |
395 |
|
free_string_field (&(args_info->comsele_arg)); |
396 |
|
free_string_field (&(args_info->comsele_orig)); |
397 |
+ |
free_string_field (&(args_info->seleoffset_orig)); |
398 |
+ |
free_string_field (&(args_info->seleoffset2_orig)); |
399 |
|
free_string_field (&(args_info->molname_arg)); |
400 |
|
free_string_field (&(args_info->molname_orig)); |
401 |
|
free_string_field (&(args_info->begin_orig)); |
414 |
|
|
415 |
|
|
416 |
|
static void |
417 |
< |
write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[]) |
417 |
> |
write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[]) |
418 |
|
{ |
419 |
+ |
FIX_UNUSED (values); |
420 |
|
if (arg) { |
421 |
|
fprintf(outfile, "%s=\"%s\"\n", opt, arg); |
422 |
|
} else { |
452 |
|
write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0); |
453 |
|
if (args_info->nbins_y_given) |
454 |
|
write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0); |
455 |
+ |
if (args_info->nbins_z_given) |
456 |
+ |
write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0); |
457 |
|
if (args_info->nanglebins_given) |
458 |
|
write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0); |
383 |
– |
if (args_info->length_given) |
384 |
– |
write_into_file(outfile, "length", args_info->length_orig, 0); |
459 |
|
if (args_info->rcut_given) |
460 |
|
write_into_file(outfile, "rcut", args_info->rcut_orig, 0); |
461 |
+ |
if (args_info->dz_given) |
462 |
+ |
write_into_file(outfile, "dz", args_info->dz_orig, 0); |
463 |
+ |
if (args_info->length_given) |
464 |
+ |
write_into_file(outfile, "length", args_info->length_orig, 0); |
465 |
+ |
if (args_info->zlength_given) |
466 |
+ |
write_into_file(outfile, "zlength", args_info->zlength_orig, 0); |
467 |
|
if (args_info->zoffset_given) |
468 |
|
write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0); |
469 |
|
if (args_info->sele1_given) |
476 |
|
write_into_file(outfile, "refsele", args_info->refsele_orig, 0); |
477 |
|
if (args_info->comsele_given) |
478 |
|
write_into_file(outfile, "comsele", args_info->comsele_orig, 0); |
479 |
+ |
if (args_info->seleoffset_given) |
480 |
+ |
write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0); |
481 |
+ |
if (args_info->seleoffset2_given) |
482 |
+ |
write_into_file(outfile, "seleoffset2", args_info->seleoffset2_orig, 0); |
483 |
|
if (args_info->molname_given) |
484 |
|
write_into_file(outfile, "molname", args_info->molname_orig, 0); |
485 |
|
if (args_info->begin_given) |
490 |
|
write_into_file(outfile, "radius", args_info->radius_orig, 0); |
491 |
|
if (args_info->bo_given) |
492 |
|
write_into_file(outfile, "bo", 0, 0 ); |
493 |
< |
if (args_info->bor_given) |
494 |
< |
write_into_file(outfile, "bor", 0, 0 ); |
493 |
> |
if (args_info->ior_given) |
494 |
> |
write_into_file(outfile, "ior", 0, 0 ); |
495 |
> |
if (args_info->for_given) |
496 |
> |
write_into_file(outfile, "for", 0, 0 ); |
497 |
|
if (args_info->bad_given) |
498 |
|
write_into_file(outfile, "bad", 0, 0 ); |
499 |
+ |
if (args_info->count_given) |
500 |
+ |
write_into_file(outfile, "count", 0, 0 ); |
501 |
|
if (args_info->gofr_given) |
502 |
|
write_into_file(outfile, "gofr", 0, 0 ); |
503 |
|
if (args_info->gofz_given) |
506 |
|
write_into_file(outfile, "r_theta", 0, 0 ); |
507 |
|
if (args_info->r_omega_given) |
508 |
|
write_into_file(outfile, "r_omega", 0, 0 ); |
509 |
+ |
if (args_info->r_z_given) |
510 |
+ |
write_into_file(outfile, "r_z", 0, 0 ); |
511 |
|
if (args_info->theta_omega_given) |
512 |
|
write_into_file(outfile, "theta_omega", 0, 0 ); |
513 |
|
if (args_info->gxyz_given) |
514 |
|
write_into_file(outfile, "gxyz", 0, 0 ); |
515 |
+ |
if (args_info->twodgofr_given) |
516 |
+ |
write_into_file(outfile, "twodgofr", 0, 0 ); |
517 |
|
if (args_info->p2_given) |
518 |
|
write_into_file(outfile, "p2", 0, 0 ); |
519 |
|
if (args_info->rp2_given) |
530 |
|
write_into_file(outfile, "hxy", 0, 0 ); |
531 |
|
if (args_info->rho_r_given) |
532 |
|
write_into_file(outfile, "rho_r", 0, 0 ); |
533 |
+ |
if (args_info->angle_r_given) |
534 |
+ |
write_into_file(outfile, "angle_r", 0, 0 ); |
535 |
|
if (args_info->hullvol_given) |
536 |
|
write_into_file(outfile, "hullvol", 0, 0 ); |
537 |
+ |
if (args_info->rodlength_given) |
538 |
+ |
write_into_file(outfile, "rodlength", 0, 0 ); |
539 |
+ |
if (args_info->tet_param_given) |
540 |
+ |
write_into_file(outfile, "tet_param", 0, 0 ); |
541 |
+ |
if (args_info->tet_param_z_given) |
542 |
+ |
write_into_file(outfile, "tet_param_z", 0, 0 ); |
543 |
+ |
if (args_info->rnemdz_given) |
544 |
+ |
write_into_file(outfile, "rnemdz", 0, 0 ); |
545 |
+ |
if (args_info->rnemdr_given) |
546 |
+ |
write_into_file(outfile, "rnemdr", 0, 0 ); |
547 |
+ |
if (args_info->rnemdrt_given) |
548 |
+ |
write_into_file(outfile, "rnemdrt", 0, 0 ); |
549 |
+ |
if (args_info->uFreqMap_given) |
550 |
+ |
write_into_file(outfile, "uFreqMap", 0, 0 ); |
551 |
|
|
552 |
|
|
553 |
|
i = EXIT_SUCCESS; |
584 |
|
char * |
585 |
|
gengetopt_strdup (const char *s) |
586 |
|
{ |
587 |
< |
char *result = NULL; |
587 |
> |
char *result = 0; |
588 |
|
if (!s) |
589 |
|
return result; |
590 |
|
|
602 |
|
return; |
603 |
|
|
604 |
|
args_info->bo_given = 0 ; |
605 |
< |
args_info->bor_given = 0 ; |
605 |
> |
args_info->ior_given = 0 ; |
606 |
> |
args_info->for_given = 0 ; |
607 |
|
args_info->bad_given = 0 ; |
608 |
+ |
args_info->count_given = 0 ; |
609 |
|
args_info->gofr_given = 0 ; |
610 |
|
args_info->gofz_given = 0 ; |
611 |
|
args_info->r_theta_given = 0 ; |
612 |
|
args_info->r_omega_given = 0 ; |
613 |
+ |
args_info->r_z_given = 0 ; |
614 |
|
args_info->theta_omega_given = 0 ; |
615 |
|
args_info->gxyz_given = 0 ; |
616 |
+ |
args_info->twodgofr_given = 0 ; |
617 |
|
args_info->p2_given = 0 ; |
618 |
|
args_info->rp2_given = 0 ; |
619 |
|
args_info->scd_given = 0 ; |
622 |
|
args_info->p_angle_given = 0 ; |
623 |
|
args_info->hxy_given = 0 ; |
624 |
|
args_info->rho_r_given = 0 ; |
625 |
+ |
args_info->angle_r_given = 0 ; |
626 |
|
args_info->hullvol_given = 0 ; |
627 |
+ |
args_info->rodlength_given = 0 ; |
628 |
+ |
args_info->tet_param_given = 0 ; |
629 |
+ |
args_info->tet_param_z_given = 0 ; |
630 |
+ |
args_info->rnemdz_given = 0 ; |
631 |
+ |
args_info->rnemdr_given = 0 ; |
632 |
+ |
args_info->rnemdrt_given = 0 ; |
633 |
+ |
args_info->uFreqMap_given = 0 ; |
634 |
|
|
635 |
|
args_info->staticProps_group_counter = 0; |
636 |
|
} |
637 |
|
|
638 |
|
int |
639 |
< |
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
639 |
> |
cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info) |
640 |
|
{ |
641 |
|
return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
642 |
|
} |
643 |
|
|
644 |
|
int |
645 |
< |
cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
645 |
> |
cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info, |
646 |
|
struct cmdline_parser_params *params) |
647 |
|
{ |
648 |
|
int result; |
649 |
< |
result = cmdline_parser_internal (argc, argv, args_info, params, NULL); |
649 |
> |
result = cmdline_parser_internal (argc, argv, args_info, params, 0); |
650 |
|
|
651 |
|
if (result == EXIT_FAILURE) |
652 |
|
{ |
658 |
|
} |
659 |
|
|
660 |
|
int |
661 |
< |
cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
661 |
> |
cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
662 |
|
{ |
663 |
|
int result; |
664 |
|
struct cmdline_parser_params params; |
669 |
|
params.check_ambiguity = 0; |
670 |
|
params.print_errors = 1; |
671 |
|
|
672 |
< |
result = cmdline_parser_internal (argc, argv, args_info, ¶ms, NULL); |
672 |
> |
result = cmdline_parser_internal (argc, argv, args_info, ¶ms, 0); |
673 |
|
|
674 |
|
if (result == EXIT_FAILURE) |
675 |
|
{ |
685 |
|
{ |
686 |
|
int result = EXIT_SUCCESS; |
687 |
|
|
688 |
< |
if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
688 |
> |
if (cmdline_parser_required2(args_info, prog_name, 0) > 0) |
689 |
|
result = EXIT_FAILURE; |
690 |
|
|
691 |
|
if (result == EXIT_FAILURE) |
701 |
|
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
702 |
|
{ |
703 |
|
int error = 0; |
704 |
+ |
FIX_UNUSED (additional_error); |
705 |
|
|
706 |
|
/* checks for required options */ |
707 |
|
if (! args_info->input_given) |
712 |
|
|
713 |
|
if (args_info->staticProps_group_counter == 0) |
714 |
|
{ |
715 |
< |
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 : "")); |
715 |
> |
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 : "")); |
716 |
|
error = 1; |
717 |
|
} |
718 |
|
|
746 |
|
static |
747 |
|
int update_arg(void *field, char **orig_field, |
748 |
|
unsigned int *field_given, unsigned int *prev_given, |
749 |
< |
char *value, char *possible_values[], const char *default_value, |
749 |
> |
char *value, const char *possible_values[], |
750 |
> |
const char *default_value, |
751 |
|
cmdline_parser_arg_type arg_type, |
752 |
|
int check_ambiguity, int override, |
753 |
|
int no_free, int multiple_option, |
758 |
|
const char *val = value; |
759 |
|
int found; |
760 |
|
char **string_field; |
761 |
+ |
FIX_UNUSED (field); |
762 |
|
|
763 |
|
stop_char = 0; |
764 |
|
found = 0; |
776 |
|
return 1; /* failure */ |
777 |
|
} |
778 |
|
|
779 |
+ |
FIX_UNUSED (default_value); |
780 |
|
|
781 |
|
if (field_given && *field_given && ! override) |
782 |
|
return 0; |
840 |
|
|
841 |
|
|
842 |
|
int |
843 |
< |
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
843 |
> |
cmdline_parser_internal ( |
844 |
> |
int argc, char **argv, struct gengetopt_args_info *args_info, |
845 |
|
struct cmdline_parser_params *params, const char *additional_error) |
846 |
|
{ |
847 |
|
int c; /* Character of the parsed option. */ |
884 |
|
{ "nbins", 1, NULL, 'b' }, |
885 |
|
{ "nbins_x", 1, NULL, 'x' }, |
886 |
|
{ "nbins_y", 1, NULL, 'y' }, |
887 |
+ |
{ "nbins_z", 1, NULL, 0 }, |
888 |
|
{ "nanglebins", 1, NULL, 'a' }, |
763 |
– |
{ "length", 1, NULL, 0 }, |
889 |
|
{ "rcut", 1, NULL, 'c' }, |
890 |
+ |
{ "dz", 1, NULL, 0 }, |
891 |
+ |
{ "length", 1, NULL, 0 }, |
892 |
+ |
{ "zlength", 1, NULL, 0 }, |
893 |
|
{ "zoffset", 1, NULL, 'z' }, |
894 |
|
{ "sele1", 1, NULL, 0 }, |
895 |
|
{ "sele2", 1, NULL, 0 }, |
896 |
|
{ "sele3", 1, NULL, 0 }, |
897 |
|
{ "refsele", 1, NULL, 0 }, |
898 |
|
{ "comsele", 1, NULL, 0 }, |
899 |
+ |
{ "seleoffset", 1, NULL, 0 }, |
900 |
+ |
{ "seleoffset2", 1, NULL, 0 }, |
901 |
|
{ "molname", 1, NULL, 0 }, |
902 |
|
{ "begin", 1, NULL, 0 }, |
903 |
|
{ "end", 1, NULL, 0 }, |
904 |
|
{ "radius", 1, NULL, 0 }, |
905 |
|
{ "bo", 0, NULL, 0 }, |
906 |
< |
{ "bor", 0, NULL, 0 }, |
906 |
> |
{ "ior", 0, NULL, 0 }, |
907 |
> |
{ "for", 0, NULL, 0 }, |
908 |
|
{ "bad", 0, NULL, 0 }, |
909 |
+ |
{ "count", 0, NULL, 0 }, |
910 |
|
{ "gofr", 0, NULL, 'g' }, |
911 |
|
{ "gofz", 0, NULL, 0 }, |
912 |
|
{ "r_theta", 0, NULL, 0 }, |
913 |
|
{ "r_omega", 0, NULL, 0 }, |
914 |
+ |
{ "r_z", 0, NULL, 0 }, |
915 |
|
{ "theta_omega", 0, NULL, 0 }, |
916 |
|
{ "gxyz", 0, NULL, 0 }, |
917 |
+ |
{ "twodgofr", 0, NULL, 0 }, |
918 |
|
{ "p2", 0, NULL, 'p' }, |
919 |
|
{ "rp2", 0, NULL, 0 }, |
920 |
|
{ "scd", 0, NULL, 's' }, |
923 |
|
{ "p_angle", 0, NULL, 0 }, |
924 |
|
{ "hxy", 0, NULL, 0 }, |
925 |
|
{ "rho_r", 0, NULL, 0 }, |
926 |
+ |
{ "angle_r", 0, NULL, 0 }, |
927 |
|
{ "hullvol", 0, NULL, 0 }, |
928 |
< |
{ NULL, 0, NULL, 0 } |
928 |
> |
{ "rodlength", 0, NULL, 0 }, |
929 |
> |
{ "tet_param", 0, NULL, 'Q' }, |
930 |
> |
{ "tet_param_z", 0, NULL, 0 }, |
931 |
> |
{ "rnemdz", 0, NULL, 0 }, |
932 |
> |
{ "rnemdr", 0, NULL, 0 }, |
933 |
> |
{ "rnemdrt", 0, NULL, 0 }, |
934 |
> |
{ "uFreqMap", 0, NULL, 0 }, |
935 |
> |
{ 0, 0, 0, 0 } |
936 |
|
}; |
937 |
|
|
938 |
< |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); |
938 |
> |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index); |
939 |
|
|
940 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
941 |
|
|
1074 |
|
goto failure; |
1075 |
|
|
1076 |
|
break; |
1077 |
< |
case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
1077 |
> |
case 'p': /* p2 order parameter (--sele1 must be specified, --sele2 is optional). */ |
1078 |
|
|
1079 |
|
if (args_info->staticProps_group_counter && override) |
1080 |
|
reset_group_staticProps (args_info); |
1115 |
|
&(local_args_info.density_given), optarg, 0, 0, ARG_NO, |
1116 |
|
check_ambiguity, override, 0, 0, |
1117 |
|
"density", 'd', |
1118 |
+ |
additional_error)) |
1119 |
+ |
goto failure; |
1120 |
+ |
|
1121 |
+ |
break; |
1122 |
+ |
case 'Q': /* tetrahedrality order parameter (Qk). */ |
1123 |
+ |
|
1124 |
+ |
if (args_info->staticProps_group_counter && override) |
1125 |
+ |
reset_group_staticProps (args_info); |
1126 |
+ |
args_info->staticProps_group_counter += 1; |
1127 |
+ |
|
1128 |
+ |
if (update_arg( 0 , |
1129 |
+ |
0 , &(args_info->tet_param_given), |
1130 |
+ |
&(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO, |
1131 |
+ |
check_ambiguity, override, 0, 0, |
1132 |
+ |
"tet_param", 'Q', |
1133 |
|
additional_error)) |
1134 |
|
goto failure; |
1135 |
|
|
1136 |
|
break; |
1137 |
|
|
1138 |
|
case 0: /* Long option with no short option */ |
1139 |
+ |
/* number of bins in z axis. */ |
1140 |
+ |
if (strcmp (long_options[option_index].name, "nbins_z") == 0) |
1141 |
+ |
{ |
1142 |
+ |
|
1143 |
+ |
|
1144 |
+ |
if (update_arg( (void *)&(args_info->nbins_z_arg), |
1145 |
+ |
&(args_info->nbins_z_orig), &(args_info->nbins_z_given), |
1146 |
+ |
&(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT, |
1147 |
+ |
check_ambiguity, override, 0, 0, |
1148 |
+ |
"nbins_z", '-', |
1149 |
+ |
additional_error)) |
1150 |
+ |
goto failure; |
1151 |
+ |
|
1152 |
+ |
} |
1153 |
+ |
/* slab width (dz). */ |
1154 |
+ |
else if (strcmp (long_options[option_index].name, "dz") == 0) |
1155 |
+ |
{ |
1156 |
+ |
|
1157 |
+ |
|
1158 |
+ |
if (update_arg( (void *)&(args_info->dz_arg), |
1159 |
+ |
&(args_info->dz_orig), &(args_info->dz_given), |
1160 |
+ |
&(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE, |
1161 |
+ |
check_ambiguity, override, 0, 0, |
1162 |
+ |
"dz", '-', |
1163 |
+ |
additional_error)) |
1164 |
+ |
goto failure; |
1165 |
+ |
|
1166 |
+ |
} |
1167 |
|
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1168 |
< |
if (strcmp (long_options[option_index].name, "length") == 0) |
1168 |
> |
else if (strcmp (long_options[option_index].name, "length") == 0) |
1169 |
|
{ |
1170 |
|
|
1171 |
|
|
1178 |
|
goto failure; |
1179 |
|
|
1180 |
|
} |
1181 |
+ |
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1182 |
+ |
else if (strcmp (long_options[option_index].name, "zlength") == 0) |
1183 |
+ |
{ |
1184 |
+ |
|
1185 |
+ |
|
1186 |
+ |
if (update_arg( (void *)&(args_info->zlength_arg), |
1187 |
+ |
&(args_info->zlength_orig), &(args_info->zlength_given), |
1188 |
+ |
&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE, |
1189 |
+ |
check_ambiguity, override, 0, 0, |
1190 |
+ |
"zlength", '-', |
1191 |
+ |
additional_error)) |
1192 |
+ |
goto failure; |
1193 |
+ |
|
1194 |
+ |
} |
1195 |
|
/* select the first stuntdouble set. */ |
1196 |
|
else if (strcmp (long_options[option_index].name, "sele1") == 0) |
1197 |
|
{ |
1262 |
|
goto failure; |
1263 |
|
|
1264 |
|
} |
1265 |
+ |
/* global index offset for a second object (used to define a vector between sites in molecule). */ |
1266 |
+ |
else if (strcmp (long_options[option_index].name, "seleoffset") == 0) |
1267 |
+ |
{ |
1268 |
+ |
|
1269 |
+ |
|
1270 |
+ |
if (update_arg( (void *)&(args_info->seleoffset_arg), |
1271 |
+ |
&(args_info->seleoffset_orig), &(args_info->seleoffset_given), |
1272 |
+ |
&(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT, |
1273 |
+ |
check_ambiguity, override, 0, 0, |
1274 |
+ |
"seleoffset", '-', |
1275 |
+ |
additional_error)) |
1276 |
+ |
goto failure; |
1277 |
+ |
|
1278 |
+ |
} |
1279 |
+ |
/* global index offset for a third object (used to define a vector between sites in molecule). */ |
1280 |
+ |
else if (strcmp (long_options[option_index].name, "seleoffset2") == 0) |
1281 |
+ |
{ |
1282 |
+ |
|
1283 |
+ |
|
1284 |
+ |
if (update_arg( (void *)&(args_info->seleoffset2_arg), |
1285 |
+ |
&(args_info->seleoffset2_orig), &(args_info->seleoffset2_given), |
1286 |
+ |
&(local_args_info.seleoffset2_given), optarg, 0, 0, ARG_INT, |
1287 |
+ |
check_ambiguity, override, 0, 0, |
1288 |
+ |
"seleoffset2", '-', |
1289 |
+ |
additional_error)) |
1290 |
+ |
goto failure; |
1291 |
+ |
|
1292 |
+ |
} |
1293 |
|
/* molecule name. */ |
1294 |
|
else if (strcmp (long_options[option_index].name, "molname") == 0) |
1295 |
|
{ |
1363 |
|
goto failure; |
1364 |
|
|
1365 |
|
} |
1366 |
< |
/* bond order parameter as a function of radius (--rcut must be specified). */ |
1367 |
< |
else if (strcmp (long_options[option_index].name, "bor") == 0) |
1366 |
> |
/* icosahedral bond order parameter as a function of radius (--rcut must be specified). */ |
1367 |
> |
else if (strcmp (long_options[option_index].name, "ior") == 0) |
1368 |
|
{ |
1369 |
|
|
1370 |
|
if (args_info->staticProps_group_counter && override) |
1372 |
|
args_info->staticProps_group_counter += 1; |
1373 |
|
|
1374 |
|
if (update_arg( 0 , |
1375 |
< |
0 , &(args_info->bor_given), |
1376 |
< |
&(local_args_info.bor_given), optarg, 0, 0, ARG_NO, |
1375 |
> |
0 , &(args_info->ior_given), |
1376 |
> |
&(local_args_info.ior_given), optarg, 0, 0, ARG_NO, |
1377 |
|
check_ambiguity, override, 0, 0, |
1378 |
< |
"bor", '-', |
1378 |
> |
"ior", '-', |
1379 |
|
additional_error)) |
1380 |
|
goto failure; |
1381 |
|
|
1382 |
|
} |
1383 |
+ |
/* FCC bond order parameter as a function of radius (--rcut must be specified). */ |
1384 |
+ |
else if (strcmp (long_options[option_index].name, "for") == 0) |
1385 |
+ |
{ |
1386 |
+ |
|
1387 |
+ |
if (args_info->staticProps_group_counter && override) |
1388 |
+ |
reset_group_staticProps (args_info); |
1389 |
+ |
args_info->staticProps_group_counter += 1; |
1390 |
+ |
|
1391 |
+ |
if (update_arg( 0 , |
1392 |
+ |
0 , &(args_info->for_given), |
1393 |
+ |
&(local_args_info.for_given), optarg, 0, 0, ARG_NO, |
1394 |
+ |
check_ambiguity, override, 0, 0, |
1395 |
+ |
"for", '-', |
1396 |
+ |
additional_error)) |
1397 |
+ |
goto failure; |
1398 |
+ |
|
1399 |
+ |
} |
1400 |
|
/* N(theta) bond angle density within (--rcut must be specified). */ |
1401 |
|
else if (strcmp (long_options[option_index].name, "bad") == 0) |
1402 |
|
{ |
1414 |
|
goto failure; |
1415 |
|
|
1416 |
|
} |
1417 |
+ |
/* count of molecules matching selection criteria (and associated statistics). */ |
1418 |
+ |
else if (strcmp (long_options[option_index].name, "count") == 0) |
1419 |
+ |
{ |
1420 |
+ |
|
1421 |
+ |
if (args_info->staticProps_group_counter && override) |
1422 |
+ |
reset_group_staticProps (args_info); |
1423 |
+ |
args_info->staticProps_group_counter += 1; |
1424 |
+ |
|
1425 |
+ |
if (update_arg( 0 , |
1426 |
+ |
0 , &(args_info->count_given), |
1427 |
+ |
&(local_args_info.count_given), optarg, 0, 0, ARG_NO, |
1428 |
+ |
check_ambiguity, override, 0, 0, |
1429 |
+ |
"count", '-', |
1430 |
+ |
additional_error)) |
1431 |
+ |
goto failure; |
1432 |
+ |
|
1433 |
+ |
} |
1434 |
|
/* g(z). */ |
1435 |
|
else if (strcmp (long_options[option_index].name, "gofz") == 0) |
1436 |
|
{ |
1482 |
|
goto failure; |
1483 |
|
|
1484 |
|
} |
1485 |
+ |
/* g(r, z). */ |
1486 |
+ |
else if (strcmp (long_options[option_index].name, "r_z") == 0) |
1487 |
+ |
{ |
1488 |
+ |
|
1489 |
+ |
if (args_info->staticProps_group_counter && override) |
1490 |
+ |
reset_group_staticProps (args_info); |
1491 |
+ |
args_info->staticProps_group_counter += 1; |
1492 |
+ |
|
1493 |
+ |
if (update_arg( 0 , |
1494 |
+ |
0 , &(args_info->r_z_given), |
1495 |
+ |
&(local_args_info.r_z_given), optarg, 0, 0, ARG_NO, |
1496 |
+ |
check_ambiguity, override, 0, 0, |
1497 |
+ |
"r_z", '-', |
1498 |
+ |
additional_error)) |
1499 |
+ |
goto failure; |
1500 |
+ |
|
1501 |
+ |
} |
1502 |
|
/* g(cos(theta), cos(omega)). */ |
1503 |
|
else if (strcmp (long_options[option_index].name, "theta_omega") == 0) |
1504 |
|
{ |
1533 |
|
goto failure; |
1534 |
|
|
1535 |
|
} |
1536 |
+ |
/* 2D g(r) (Slab width --dz must be specified). */ |
1537 |
+ |
else if (strcmp (long_options[option_index].name, "twodgofr") == 0) |
1538 |
+ |
{ |
1539 |
+ |
|
1540 |
+ |
if (args_info->staticProps_group_counter && override) |
1541 |
+ |
reset_group_staticProps (args_info); |
1542 |
+ |
args_info->staticProps_group_counter += 1; |
1543 |
+ |
|
1544 |
+ |
if (update_arg( 0 , |
1545 |
+ |
0 , &(args_info->twodgofr_given), |
1546 |
+ |
&(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO, |
1547 |
+ |
check_ambiguity, override, 0, 0, |
1548 |
+ |
"twodgofr", '-', |
1549 |
+ |
additional_error)) |
1550 |
+ |
goto failure; |
1551 |
+ |
|
1552 |
+ |
} |
1553 |
|
/* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
1554 |
|
else if (strcmp (long_options[option_index].name, "rp2") == 0) |
1555 |
|
{ |
1584 |
|
goto failure; |
1585 |
|
|
1586 |
|
} |
1587 |
< |
/* p(cos(theta)). */ |
1587 |
> |
/* p(cos(theta)) (--sele1 must be specified, --sele2 is optional). */ |
1588 |
|
else if (strcmp (long_options[option_index].name, "p_angle") == 0) |
1589 |
|
{ |
1590 |
|
|
1635 |
|
goto failure; |
1636 |
|
|
1637 |
|
} |
1638 |
+ |
/* angle of R. */ |
1639 |
+ |
else if (strcmp (long_options[option_index].name, "angle_r") == 0) |
1640 |
+ |
{ |
1641 |
+ |
|
1642 |
+ |
if (args_info->staticProps_group_counter && override) |
1643 |
+ |
reset_group_staticProps (args_info); |
1644 |
+ |
args_info->staticProps_group_counter += 1; |
1645 |
+ |
|
1646 |
+ |
if (update_arg( 0 , |
1647 |
+ |
0 , &(args_info->angle_r_given), |
1648 |
+ |
&(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO, |
1649 |
+ |
check_ambiguity, override, 0, 0, |
1650 |
+ |
"angle_r", '-', |
1651 |
+ |
additional_error)) |
1652 |
+ |
goto failure; |
1653 |
+ |
|
1654 |
+ |
} |
1655 |
|
/* hull volume of nanoparticle. */ |
1656 |
|
else if (strcmp (long_options[option_index].name, "hullvol") == 0) |
1657 |
|
{ |
1669 |
|
goto failure; |
1670 |
|
|
1671 |
|
} |
1672 |
+ |
/* length of nanorod. */ |
1673 |
+ |
else if (strcmp (long_options[option_index].name, "rodlength") == 0) |
1674 |
+ |
{ |
1675 |
|
|
1676 |
+ |
if (args_info->staticProps_group_counter && override) |
1677 |
+ |
reset_group_staticProps (args_info); |
1678 |
+ |
args_info->staticProps_group_counter += 1; |
1679 |
+ |
|
1680 |
+ |
if (update_arg( 0 , |
1681 |
+ |
0 , &(args_info->rodlength_given), |
1682 |
+ |
&(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO, |
1683 |
+ |
check_ambiguity, override, 0, 0, |
1684 |
+ |
"rodlength", '-', |
1685 |
+ |
additional_error)) |
1686 |
+ |
goto failure; |
1687 |
+ |
|
1688 |
+ |
} |
1689 |
+ |
/* spatially-resolved tetrahedrality order parameter Qk(z). */ |
1690 |
+ |
else if (strcmp (long_options[option_index].name, "tet_param_z") == 0) |
1691 |
+ |
{ |
1692 |
+ |
|
1693 |
+ |
if (args_info->staticProps_group_counter && override) |
1694 |
+ |
reset_group_staticProps (args_info); |
1695 |
+ |
args_info->staticProps_group_counter += 1; |
1696 |
+ |
|
1697 |
+ |
if (update_arg( 0 , |
1698 |
+ |
0 , &(args_info->tet_param_z_given), |
1699 |
+ |
&(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO, |
1700 |
+ |
check_ambiguity, override, 0, 0, |
1701 |
+ |
"tet_param_z", '-', |
1702 |
+ |
additional_error)) |
1703 |
+ |
goto failure; |
1704 |
+ |
|
1705 |
+ |
} |
1706 |
+ |
/* slab-resolved RNEMD statistics (temperature, density, velocity). */ |
1707 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdz") == 0) |
1708 |
+ |
{ |
1709 |
+ |
|
1710 |
+ |
if (args_info->staticProps_group_counter && override) |
1711 |
+ |
reset_group_staticProps (args_info); |
1712 |
+ |
args_info->staticProps_group_counter += 1; |
1713 |
+ |
|
1714 |
+ |
if (update_arg( 0 , |
1715 |
+ |
0 , &(args_info->rnemdz_given), |
1716 |
+ |
&(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO, |
1717 |
+ |
check_ambiguity, override, 0, 0, |
1718 |
+ |
"rnemdz", '-', |
1719 |
+ |
additional_error)) |
1720 |
+ |
goto failure; |
1721 |
+ |
|
1722 |
+ |
} |
1723 |
+ |
/* shell-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1724 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdr") == 0) |
1725 |
+ |
{ |
1726 |
+ |
|
1727 |
+ |
if (args_info->staticProps_group_counter && override) |
1728 |
+ |
reset_group_staticProps (args_info); |
1729 |
+ |
args_info->staticProps_group_counter += 1; |
1730 |
+ |
|
1731 |
+ |
if (update_arg( 0 , |
1732 |
+ |
0 , &(args_info->rnemdr_given), |
1733 |
+ |
&(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO, |
1734 |
+ |
check_ambiguity, override, 0, 0, |
1735 |
+ |
"rnemdr", '-', |
1736 |
+ |
additional_error)) |
1737 |
+ |
goto failure; |
1738 |
+ |
|
1739 |
+ |
} |
1740 |
+ |
/* shell and angle-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1741 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdrt") == 0) |
1742 |
+ |
{ |
1743 |
+ |
|
1744 |
+ |
if (args_info->staticProps_group_counter && override) |
1745 |
+ |
reset_group_staticProps (args_info); |
1746 |
+ |
args_info->staticProps_group_counter += 1; |
1747 |
+ |
|
1748 |
+ |
if (update_arg( 0 , |
1749 |
+ |
0 , &(args_info->rnemdrt_given), |
1750 |
+ |
&(local_args_info.rnemdrt_given), optarg, 0, 0, ARG_NO, |
1751 |
+ |
check_ambiguity, override, 0, 0, |
1752 |
+ |
"rnemdrt", '-', |
1753 |
+ |
additional_error)) |
1754 |
+ |
goto failure; |
1755 |
+ |
|
1756 |
+ |
} |
1757 |
+ |
/* electrostatic potential to frequency map based on the Cho nitrile fits. */ |
1758 |
+ |
else if (strcmp (long_options[option_index].name, "uFreqMap") == 0) |
1759 |
+ |
{ |
1760 |
+ |
|
1761 |
+ |
if (args_info->staticProps_group_counter && override) |
1762 |
+ |
reset_group_staticProps (args_info); |
1763 |
+ |
args_info->staticProps_group_counter += 1; |
1764 |
+ |
|
1765 |
+ |
if (update_arg( 0 , |
1766 |
+ |
0 , &(args_info->uFreqMap_given), |
1767 |
+ |
&(local_args_info.uFreqMap_given), optarg, 0, 0, ARG_NO, |
1768 |
+ |
check_ambiguity, override, 0, 0, |
1769 |
+ |
"uFreqMap", '-', |
1770 |
+ |
additional_error)) |
1771 |
+ |
goto failure; |
1772 |
+ |
|
1773 |
+ |
} |
1774 |
+ |
|
1775 |
|
break; |
1776 |
|
case '?': /* Invalid option. */ |
1777 |
|
/* `getopt_long' already printed an error message. */ |
1785 |
|
|
1786 |
|
if (args_info->staticProps_group_counter > 1) |
1787 |
|
{ |
1788 |
< |
fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", argv[0], args_info->staticProps_group_counter, (additional_error ? additional_error : "")); |
1788 |
> |
fprintf (stderr, "%s: %d options of group staticProps were given. One is required%s.\n", argv[0], args_info->staticProps_group_counter, (additional_error ? additional_error : "")); |
1789 |
|
error = 1; |
1790 |
|
} |
1791 |
|
|