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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.cpp (file contents):
Revision 1993 by gezelter, Tue Apr 29 17:32:31 2014 UTC vs.
Revision 1998 by gezelter, Fri May 30 19:48:35 2014 UTC

# Line 92 | Line 92 | const char *gengetopt_args_info_help[] = {
92    "      --rnemdz                  slab-resolved RNEMD statistics (temperature, \n                                  density, velocity)",
93    "      --rnemdr                  shell-resolved RNEMD statistics (temperature, \n                                  density, angular velocity)",
94    "      --rnemdrt                 shell and angle-resolved RNEMD statistics \n                                  (temperature, density, angular velocity)",
95 <  "      --uFreqMap                electrostatic potential to frequency map based \n                                  on the Cho nitrile fits",
95 >  "      --nitrile                 electrostatic potential to frequency map based \n                                  on the Cho nitrile fits",
96 >  "  -m, --multipole               average multipole moment contained within a \n                                  cutoff sphere",
97      0
98   };
99  
# Line 175 | Line 176 | void clear_given (struct gengetopt_args_info *args_inf
176    args_info->rnemdz_given = 0 ;
177    args_info->rnemdr_given = 0 ;
178    args_info->rnemdrt_given = 0 ;
179 <  args_info->uFreqMap_given = 0 ;
179 >  args_info->nitrile_given = 0 ;
180 >  args_info->multipole_given = 0 ;
181    args_info->staticProps_group_counter = 0 ;
182   }
183  
# Line 285 | Line 287 | void init_args_info(struct gengetopt_args_info *args_i
287    args_info->rnemdz_help = gengetopt_args_info_help[53] ;
288    args_info->rnemdr_help = gengetopt_args_info_help[54] ;
289    args_info->rnemdrt_help = gengetopt_args_info_help[55] ;
290 <  args_info->uFreqMap_help = gengetopt_args_info_help[56] ;
290 >  args_info->nitrile_help = gengetopt_args_info_help[56] ;
291 >  args_info->multipole_help = gengetopt_args_info_help[57] ;
292    
293   }
294  
# Line 546 | Line 549 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
549      write_into_file(outfile, "rnemdr", 0, 0 );
550    if (args_info->rnemdrt_given)
551      write_into_file(outfile, "rnemdrt", 0, 0 );
552 <  if (args_info->uFreqMap_given)
553 <    write_into_file(outfile, "uFreqMap", 0, 0 );
552 >  if (args_info->nitrile_given)
553 >    write_into_file(outfile, "nitrile", 0, 0 );
554 >  if (args_info->multipole_given)
555 >    write_into_file(outfile, "multipole", 0, 0 );
556    
557  
558    i = EXIT_SUCCESS;
# Line 630 | Line 635 | reset_group_staticProps(struct gengetopt_args_info *ar
635    args_info->rnemdz_given = 0 ;
636    args_info->rnemdr_given = 0 ;
637    args_info->rnemdrt_given = 0 ;
638 <  args_info->uFreqMap_given = 0 ;
638 >  args_info->nitrile_given = 0 ;
639 >  args_info->multipole_given = 0 ;
640  
641    args_info->staticProps_group_counter = 0;
642   }
# Line 931 | Line 937 | cmdline_parser_internal (
937          { "rnemdz",     0, NULL, 0 },
938          { "rnemdr",     0, NULL, 0 },
939          { "rnemdrt",    0, NULL, 0 },
940 <        { "uFreqMap",   0, NULL, 0 },
940 >        { "nitrile",    0, NULL, 0 },
941 >        { "multipole",  0, NULL, 'm' },
942          { 0,  0, 0, 0 }
943        };
944  
945 <      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
945 >      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQm", long_options, &option_index);
946  
947        if (c == -1) break;       /* Exit from `while (1)' loop.  */
948  
# Line 1130 | Line 1137 | cmdline_parser_internal (
1137                &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1138                check_ambiguity, override, 0, 0,
1139                "tet_param", 'Q',
1140 +              additional_error))
1141 +            goto failure;
1142 +        
1143 +          break;
1144 +        case 'm':       /* average multipole moment contained within a cutoff sphere.  */
1145 +        
1146 +          if (args_info->staticProps_group_counter && override)
1147 +            reset_group_staticProps (args_info);
1148 +          args_info->staticProps_group_counter += 1;
1149 +        
1150 +          if (update_arg( 0 ,
1151 +               0 , &(args_info->multipole_given),
1152 +              &(local_args_info.multipole_given), optarg, 0, 0, ARG_NO,
1153 +              check_ambiguity, override, 0, 0,
1154 +              "multipole", 'm',
1155                additional_error))
1156              goto failure;
1157          
# Line 1755 | Line 1777 | cmdline_parser_internal (
1777            
1778            }
1779            /* electrostatic potential to frequency map based on the Cho nitrile fits.  */
1780 <          else if (strcmp (long_options[option_index].name, "uFreqMap") == 0)
1780 >          else if (strcmp (long_options[option_index].name, "nitrile") == 0)
1781            {
1782            
1783              if (args_info->staticProps_group_counter && override)
# Line 1763 | Line 1785 | cmdline_parser_internal (
1785              args_info->staticProps_group_counter += 1;
1786            
1787              if (update_arg( 0 ,
1788 <                 0 , &(args_info->uFreqMap_given),
1789 <                &(local_args_info.uFreqMap_given), optarg, 0, 0, ARG_NO,
1788 >                 0 , &(args_info->nitrile_given),
1789 >                &(local_args_info.nitrile_given), optarg, 0, 0, ARG_NO,
1790                  check_ambiguity, override, 0, 0,
1791 <                "uFreqMap", '-',
1791 >                "nitrile", '-',
1792                  additional_error))
1793                goto failure;
1794            

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