--- trunk/src/applications/staticProps/StaticPropsCmd.cpp	2014/04/29 17:32:31	1993
+++ trunk/src/applications/staticProps/StaticPropsCmd.cpp	2014/05/31 21:00:46	1999
@@ -92,7 +92,8 @@ const char *gengetopt_args_info_help[] = {
   "      --rnemdz                  slab-resolved RNEMD statistics (temperature, \n                                  density, velocity)",
   "      --rnemdr                  shell-resolved RNEMD statistics (temperature, \n                                  density, angular velocity)",
   "      --rnemdrt                 shell and angle-resolved RNEMD statistics \n                                  (temperature, density, angular velocity)",
-  "      --uFreqMap                electrostatic potential to frequency map based \n                                  on the Cho nitrile fits",
+  "      --nitrile                 electrostatic potential to frequency map based \n                                  on the Cho nitrile fits",
+  "  -m, --multipole               average multipole moments contained within \n                                  cutoff spheres as a function of radius",
     0
 };
 
@@ -175,7 +176,8 @@ void clear_given (struct gengetopt_args_info *args_inf
   args_info->rnemdz_given = 0 ;
   args_info->rnemdr_given = 0 ;
   args_info->rnemdrt_given = 0 ;
-  args_info->uFreqMap_given = 0 ;
+  args_info->nitrile_given = 0 ;
+  args_info->multipole_given = 0 ;
   args_info->staticProps_group_counter = 0 ;
 }
 
@@ -285,7 +287,8 @@ void init_args_info(struct gengetopt_args_info *args_i
   args_info->rnemdz_help = gengetopt_args_info_help[53] ;
   args_info->rnemdr_help = gengetopt_args_info_help[54] ;
   args_info->rnemdrt_help = gengetopt_args_info_help[55] ;
-  args_info->uFreqMap_help = gengetopt_args_info_help[56] ;
+  args_info->nitrile_help = gengetopt_args_info_help[56] ;
+  args_info->multipole_help = gengetopt_args_info_help[57] ;
   
 }
 
@@ -546,8 +549,10 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
     write_into_file(outfile, "rnemdr", 0, 0 );
   if (args_info->rnemdrt_given)
     write_into_file(outfile, "rnemdrt", 0, 0 );
-  if (args_info->uFreqMap_given)
-    write_into_file(outfile, "uFreqMap", 0, 0 );
+  if (args_info->nitrile_given)
+    write_into_file(outfile, "nitrile", 0, 0 );
+  if (args_info->multipole_given)
+    write_into_file(outfile, "multipole", 0, 0 );
   
 
   i = EXIT_SUCCESS;
@@ -630,7 +635,8 @@ reset_group_staticProps(struct gengetopt_args_info *ar
   args_info->rnemdz_given = 0 ;
   args_info->rnemdr_given = 0 ;
   args_info->rnemdrt_given = 0 ;
-  args_info->uFreqMap_given = 0 ;
+  args_info->nitrile_given = 0 ;
+  args_info->multipole_given = 0 ;
 
   args_info->staticProps_group_counter = 0;
 }
@@ -931,11 +937,12 @@ cmdline_parser_internal (
         { "rnemdz",	0, NULL, 0 },
         { "rnemdr",	0, NULL, 0 },
         { "rnemdrt",	0, NULL, 0 },
-        { "uFreqMap",	0, NULL, 0 },
+        { "nitrile",	0, NULL, 0 },
+        { "multipole",	0, NULL, 'm' },
         { 0,  0, 0, 0 }
       };
 
-      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
+      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQm", long_options, &option_index);
 
       if (c == -1) break;	/* Exit from `while (1)' loop.  */
 
@@ -1130,6 +1137,21 @@ cmdline_parser_internal (
               &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
               check_ambiguity, override, 0, 0,
               "tet_param", 'Q',
+              additional_error))
+            goto failure;
+        
+          break;
+        case 'm':	/* average multipole moments contained within cutoff spheres as a function of radius.  */
+        
+          if (args_info->staticProps_group_counter && override)
+            reset_group_staticProps (args_info);
+          args_info->staticProps_group_counter += 1;
+        
+          if (update_arg( 0 , 
+               0 , &(args_info->multipole_given),
+              &(local_args_info.multipole_given), optarg, 0, 0, ARG_NO,
+              check_ambiguity, override, 0, 0,
+              "multipole", 'm',
               additional_error))
             goto failure;
         
@@ -1755,7 +1777,7 @@ cmdline_parser_internal (
           
           }
           /* electrostatic potential to frequency map based on the Cho nitrile fits.  */
-          else if (strcmp (long_options[option_index].name, "uFreqMap") == 0)
+          else if (strcmp (long_options[option_index].name, "nitrile") == 0)
           {
           
             if (args_info->staticProps_group_counter && override)
@@ -1763,10 +1785,10 @@ cmdline_parser_internal (
             args_info->staticProps_group_counter += 1;
           
             if (update_arg( 0 , 
-                 0 , &(args_info->uFreqMap_given),
-                &(local_args_info.uFreqMap_given), optarg, 0, 0, ARG_NO,
+                 0 , &(args_info->nitrile_given),
+                &(local_args_info.nitrile_given), optarg, 0, 0, ARG_NO,
                 check_ambiguity, override, 0, 0,
-                "uFreqMap", '-',
+                "nitrile", '-',
                 additional_error))
               goto failure;