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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1445 by chuckv, Tue Jun 8 20:26:50 2010 UTC

# Line 36 | Line 36 | const char *gengetopt_args_info_help[] = {
36    "  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
37    "  -x, --nbins_x=INT             number of bins in x axis  (default=`100')",
38    "  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
39 +  "      --nbins_z=INT             number of bins in z axis  (default=`100')",
40    "  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
40 –  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
41    "  -c, --rcut=DOUBLE             cutoff radius (rcut)",
42 +  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
43 +  "      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
44    "  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
45    "      --sele1=selection script  select the first stuntdouble set",
46    "      --sele2=selection script  select the second stuntdouble set",
# Line 57 | Line 59 | const char *gengetopt_args_info_help[] = {
59    "      --gofz                    g(z)",
60    "      --r_theta                 g(r, cos(theta))",
61    "      --r_omega                 g(r, cos(omega))",
62 +  "      --r_z                     g(r, z)",
63    "      --theta_omega             g(cos(theta), cos(omega))",
64    "      --gxyz                    g(x, y, z)",
65    "  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
# Line 64 | Line 67 | const char *gengetopt_args_info_help[] = {
67    "  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
68    "  -d, --density                 density plot",
69    "      --slab_density            slab density",
70 +  "      --p_angle                 p(cos(theta))",
71    "      --hxy                     hxy",
72    "      --rho_r                   rho of R",
73    "      --hullvol                 hull volume of nanoparticle",
# Line 102 | Line 106 | void clear_given (struct gengetopt_args_info *args_inf
106    args_info->nbins_given = 0 ;
107    args_info->nbins_x_given = 0 ;
108    args_info->nbins_y_given = 0 ;
109 +  args_info->nbins_z_given = 0 ;
110    args_info->nanglebins_given = 0 ;
106 –  args_info->length_given = 0 ;
111    args_info->rcut_given = 0 ;
112 +  args_info->length_given = 0 ;
113 +  args_info->zlength_given = 0 ;
114    args_info->zoffset_given = 0 ;
115    args_info->sele1_given = 0 ;
116    args_info->sele2_given = 0 ;
# Line 122 | Line 128 | void clear_given (struct gengetopt_args_info *args_inf
128    args_info->gofz_given = 0 ;
129    args_info->r_theta_given = 0 ;
130    args_info->r_omega_given = 0 ;
131 +  args_info->r_z_given = 0 ;
132    args_info->theta_omega_given = 0 ;
133    args_info->gxyz_given = 0 ;
134    args_info->p2_given = 0 ;
# Line 129 | Line 136 | void clear_given (struct gengetopt_args_info *args_inf
136    args_info->scd_given = 0 ;
137    args_info->density_given = 0 ;
138    args_info->slab_density_given = 0 ;
139 +  args_info->p_angle_given = 0 ;
140    args_info->hxy_given = 0 ;
141    args_info->rho_r_given = 0 ;
142    args_info->hullvol_given = 0 ;
# Line 150 | Line 158 | void clear_args (struct gengetopt_args_info *args_info
158    args_info->nbins_x_orig = NULL;
159    args_info->nbins_y_arg = 100;
160    args_info->nbins_y_orig = NULL;
161 +  args_info->nbins_z_arg = 100;
162 +  args_info->nbins_z_orig = NULL;
163    args_info->nanglebins_arg = 50;
164    args_info->nanglebins_orig = NULL;
155 –  args_info->length_orig = NULL;
165    args_info->rcut_orig = NULL;
166 +  args_info->length_orig = NULL;
167 +  args_info->zlength_orig = NULL;
168    args_info->zoffset_arg = 0;
169    args_info->zoffset_orig = NULL;
170    args_info->sele1_arg = NULL;
# Line 187 | Line 198 | void init_args_info(struct gengetopt_args_info *args_i
198    args_info->nbins_help = gengetopt_args_info_help[5] ;
199    args_info->nbins_x_help = gengetopt_args_info_help[6] ;
200    args_info->nbins_y_help = gengetopt_args_info_help[7] ;
201 <  args_info->nanglebins_help = gengetopt_args_info_help[8] ;
202 <  args_info->length_help = gengetopt_args_info_help[9] ;
201 >  args_info->nbins_z_help = gengetopt_args_info_help[8] ;
202 >  args_info->nanglebins_help = gengetopt_args_info_help[9] ;
203    args_info->rcut_help = gengetopt_args_info_help[10] ;
204 <  args_info->zoffset_help = gengetopt_args_info_help[11] ;
205 <  args_info->sele1_help = gengetopt_args_info_help[12] ;
206 <  args_info->sele2_help = gengetopt_args_info_help[13] ;
207 <  args_info->sele3_help = gengetopt_args_info_help[14] ;
208 <  args_info->refsele_help = gengetopt_args_info_help[15] ;
209 <  args_info->comsele_help = gengetopt_args_info_help[16] ;
210 <  args_info->molname_help = gengetopt_args_info_help[17] ;
211 <  args_info->begin_help = gengetopt_args_info_help[18] ;
212 <  args_info->end_help = gengetopt_args_info_help[19] ;
213 <  args_info->radius_help = gengetopt_args_info_help[20] ;
214 <  args_info->bo_help = gengetopt_args_info_help[22] ;
215 <  args_info->bor_help = gengetopt_args_info_help[23] ;
216 <  args_info->bad_help = gengetopt_args_info_help[24] ;
217 <  args_info->gofr_help = gengetopt_args_info_help[25] ;
218 <  args_info->gofz_help = gengetopt_args_info_help[26] ;
219 <  args_info->r_theta_help = gengetopt_args_info_help[27] ;
220 <  args_info->r_omega_help = gengetopt_args_info_help[28] ;
221 <  args_info->theta_omega_help = gengetopt_args_info_help[29] ;
222 <  args_info->gxyz_help = gengetopt_args_info_help[30] ;
223 <  args_info->p2_help = gengetopt_args_info_help[31] ;
224 <  args_info->rp2_help = gengetopt_args_info_help[32] ;
225 <  args_info->scd_help = gengetopt_args_info_help[33] ;
226 <  args_info->density_help = gengetopt_args_info_help[34] ;
227 <  args_info->slab_density_help = gengetopt_args_info_help[35] ;
228 <  args_info->hxy_help = gengetopt_args_info_help[36] ;
229 <  args_info->rho_r_help = gengetopt_args_info_help[37] ;
230 <  args_info->hullvol_help = gengetopt_args_info_help[38] ;
204 >  args_info->length_help = gengetopt_args_info_help[11] ;
205 >  args_info->zlength_help = gengetopt_args_info_help[12] ;
206 >  args_info->zoffset_help = gengetopt_args_info_help[13] ;
207 >  args_info->sele1_help = gengetopt_args_info_help[14] ;
208 >  args_info->sele2_help = gengetopt_args_info_help[15] ;
209 >  args_info->sele3_help = gengetopt_args_info_help[16] ;
210 >  args_info->refsele_help = gengetopt_args_info_help[17] ;
211 >  args_info->comsele_help = gengetopt_args_info_help[18] ;
212 >  args_info->molname_help = gengetopt_args_info_help[19] ;
213 >  args_info->begin_help = gengetopt_args_info_help[20] ;
214 >  args_info->end_help = gengetopt_args_info_help[21] ;
215 >  args_info->radius_help = gengetopt_args_info_help[22] ;
216 >  args_info->bo_help = gengetopt_args_info_help[24] ;
217 >  args_info->bor_help = gengetopt_args_info_help[25] ;
218 >  args_info->bad_help = gengetopt_args_info_help[26] ;
219 >  args_info->gofr_help = gengetopt_args_info_help[27] ;
220 >  args_info->gofz_help = gengetopt_args_info_help[28] ;
221 >  args_info->r_theta_help = gengetopt_args_info_help[29] ;
222 >  args_info->r_omega_help = gengetopt_args_info_help[30] ;
223 >  args_info->r_z_help = gengetopt_args_info_help[31] ;
224 >  args_info->theta_omega_help = gengetopt_args_info_help[32] ;
225 >  args_info->gxyz_help = gengetopt_args_info_help[33] ;
226 >  args_info->p2_help = gengetopt_args_info_help[34] ;
227 >  args_info->rp2_help = gengetopt_args_info_help[35] ;
228 >  args_info->scd_help = gengetopt_args_info_help[36] ;
229 >  args_info->density_help = gengetopt_args_info_help[37] ;
230 >  args_info->slab_density_help = gengetopt_args_info_help[38] ;
231 >  args_info->p_angle_help = gengetopt_args_info_help[39] ;
232 >  args_info->hxy_help = gengetopt_args_info_help[40] ;
233 >  args_info->rho_r_help = gengetopt_args_info_help[41] ;
234 >  args_info->hullvol_help = gengetopt_args_info_help[42] ;
235    
236   }
237  
# Line 303 | Line 318 | cmdline_parser_release (struct gengetopt_args_info *ar
318    free_string_field (&(args_info->nbins_orig));
319    free_string_field (&(args_info->nbins_x_orig));
320    free_string_field (&(args_info->nbins_y_orig));
321 +  free_string_field (&(args_info->nbins_z_orig));
322    free_string_field (&(args_info->nanglebins_orig));
307 –  free_string_field (&(args_info->length_orig));
323    free_string_field (&(args_info->rcut_orig));
324 +  free_string_field (&(args_info->length_orig));
325 +  free_string_field (&(args_info->zlength_orig));
326    free_string_field (&(args_info->zoffset_orig));
327    free_string_field (&(args_info->sele1_arg));
328    free_string_field (&(args_info->sele1_orig));
# Line 367 | Line 384 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
384      write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
385    if (args_info->nbins_y_given)
386      write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
387 +  if (args_info->nbins_z_given)
388 +    write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
389    if (args_info->nanglebins_given)
390      write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
372 –  if (args_info->length_given)
373 –    write_into_file(outfile, "length", args_info->length_orig, 0);
391    if (args_info->rcut_given)
392      write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
393 +  if (args_info->length_given)
394 +    write_into_file(outfile, "length", args_info->length_orig, 0);
395 +  if (args_info->zlength_given)
396 +    write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
397    if (args_info->zoffset_given)
398      write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
399    if (args_info->sele1_given)
# Line 407 | Line 428 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
428      write_into_file(outfile, "r_theta", 0, 0 );
429    if (args_info->r_omega_given)
430      write_into_file(outfile, "r_omega", 0, 0 );
431 +  if (args_info->r_z_given)
432 +    write_into_file(outfile, "r_z", 0, 0 );
433    if (args_info->theta_omega_given)
434      write_into_file(outfile, "theta_omega", 0, 0 );
435    if (args_info->gxyz_given)
# Line 421 | Line 444 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
444      write_into_file(outfile, "density", 0, 0 );
445    if (args_info->slab_density_given)
446      write_into_file(outfile, "slab_density", 0, 0 );
447 +  if (args_info->p_angle_given)
448 +    write_into_file(outfile, "p_angle", 0, 0 );
449    if (args_info->hxy_given)
450      write_into_file(outfile, "hxy", 0, 0 );
451    if (args_info->rho_r_given)
# Line 487 | Line 512 | reset_group_staticProps(struct gengetopt_args_info *ar
512    args_info->gofz_given = 0 ;
513    args_info->r_theta_given = 0 ;
514    args_info->r_omega_given = 0 ;
515 +  args_info->r_z_given = 0 ;
516    args_info->theta_omega_given = 0 ;
517    args_info->gxyz_given = 0 ;
518    args_info->p2_given = 0 ;
# Line 494 | Line 520 | reset_group_staticProps(struct gengetopt_args_info *ar
520    args_info->scd_given = 0 ;
521    args_info->density_given = 0 ;
522    args_info->slab_density_given = 0 ;
523 +  args_info->p_angle_given = 0 ;
524    args_info->hxy_given = 0 ;
525    args_info->rho_r_given = 0 ;
526    args_info->hullvol_given = 0 ;
# Line 745 | Line 772 | cmdline_parser_internal (int argc, char * const *argv,
772          { "nbins",      1, NULL, 'b' },
773          { "nbins_x",    1, NULL, 'x' },
774          { "nbins_y",    1, NULL, 'y' },
775 +        { "nbins_z",    1, NULL, 0 },
776          { "nanglebins", 1, NULL, 'a' },
749 –        { "length",     1, NULL, 0 },
777          { "rcut",       1, NULL, 'c' },
778 +        { "length",     1, NULL, 0 },
779 +        { "zlength",    1, NULL, 0 },
780          { "zoffset",    1, NULL, 'z' },
781          { "sele1",      1, NULL, 0 },
782          { "sele2",      1, NULL, 0 },
# Line 765 | Line 794 | cmdline_parser_internal (int argc, char * const *argv,
794          { "gofz",       0, NULL, 0 },
795          { "r_theta",    0, NULL, 0 },
796          { "r_omega",    0, NULL, 0 },
797 +        { "r_z",        0, NULL, 0 },
798          { "theta_omega",        0, NULL, 0 },
799          { "gxyz",       0, NULL, 0 },
800          { "p2", 0, NULL, 'p' },
# Line 772 | Line 802 | cmdline_parser_internal (int argc, char * const *argv,
802          { "scd",        0, NULL, 's' },
803          { "density",    0, NULL, 'd' },
804          { "slab_density",       0, NULL, 0 },
805 +        { "p_angle",    0, NULL, 0 },
806          { "hxy",        0, NULL, 0 },
807          { "rho_r",      0, NULL, 0 },
808          { "hullvol",    0, NULL, 0 },
# Line 964 | Line 995 | cmdline_parser_internal (int argc, char * const *argv,
995            break;
996  
997          case 0: /* Long option with no short option */
998 +          /* number of bins in z axis.  */
999 +          if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1000 +          {
1001 +          
1002 +          
1003 +            if (update_arg( (void *)&(args_info->nbins_z_arg),
1004 +                 &(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1005 +                &(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1006 +                check_ambiguity, override, 0, 0,
1007 +                "nbins_z", '-',
1008 +                additional_error))
1009 +              goto failure;
1010 +          
1011 +          }
1012            /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1013 <          if (strcmp (long_options[option_index].name, "length") == 0)
1013 >          else if (strcmp (long_options[option_index].name, "length") == 0)
1014            {
1015            
1016            
# Line 978 | Line 1023 | cmdline_parser_internal (int argc, char * const *argv,
1023                goto failure;
1024            
1025            }
1026 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1027 +          else if (strcmp (long_options[option_index].name, "zlength") == 0)
1028 +          {
1029 +          
1030 +          
1031 +            if (update_arg( (void *)&(args_info->zlength_arg),
1032 +                 &(args_info->zlength_orig), &(args_info->zlength_given),
1033 +                &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1034 +                check_ambiguity, override, 0, 0,
1035 +                "zlength", '-',
1036 +                additional_error))
1037 +              goto failure;
1038 +          
1039 +          }
1040            /* select the first stuntdouble set.  */
1041            else if (strcmp (long_options[option_index].name, "sele1") == 0)
1042            {
# Line 1206 | Line 1265 | cmdline_parser_internal (int argc, char * const *argv,
1265                goto failure;
1266            
1267            }
1268 +          /* g(r, z).  */
1269 +          else if (strcmp (long_options[option_index].name, "r_z") == 0)
1270 +          {
1271 +          
1272 +            if (args_info->staticProps_group_counter && override)
1273 +              reset_group_staticProps (args_info);
1274 +            args_info->staticProps_group_counter += 1;
1275 +          
1276 +            if (update_arg( 0 ,
1277 +                 0 , &(args_info->r_z_given),
1278 +                &(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1279 +                check_ambiguity, override, 0, 0,
1280 +                "r_z", '-',
1281 +                additional_error))
1282 +              goto failure;
1283 +          
1284 +          }
1285            /* g(cos(theta), cos(omega)).  */
1286            else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1287            {
# Line 1274 | Line 1350 | cmdline_parser_internal (int argc, char * const *argv,
1350                goto failure;
1351            
1352            }
1353 +          /* p(cos(theta)).  */
1354 +          else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1355 +          {
1356 +          
1357 +            if (args_info->staticProps_group_counter && override)
1358 +              reset_group_staticProps (args_info);
1359 +            args_info->staticProps_group_counter += 1;
1360 +          
1361 +            if (update_arg( 0 ,
1362 +                 0 , &(args_info->p_angle_given),
1363 +                &(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1364 +                check_ambiguity, override, 0, 0,
1365 +                "p_angle", '-',
1366 +                additional_error))
1367 +              goto failure;
1368 +          
1369 +          }
1370            /* hxy.  */
1371            else if (strcmp (long_options[option_index].name, "hxy") == 0)
1372            {

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1445 by chuckv, Tue Jun 8 20:26:50 2010 UTC

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

Diff Legend

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+ Added lines
< Changed lines
> Changed lines