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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 1992 by gezelter, Thu Apr 24 17:30:00 2014 UTC vs.
Revision 1993 by gezelter, Tue Apr 29 17:32:31 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",
96      0
97   };
98  
# Line 174 | Line 175 | void clear_given (struct gengetopt_args_info *args_inf
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    args_info->staticProps_group_counter = 0 ;
180   }
181  
# Line 283 | Line 285 | void init_args_info(struct gengetopt_args_info *args_i
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  
# Line 543 | Line 546 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
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;
# Line 625 | Line 630 | reset_group_staticProps(struct gengetopt_args_info *ar
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   }
# Line 925 | Line 931 | cmdline_parser_internal (
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  
# Line 1743 | Line 1750 | cmdline_parser_internal (
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            

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