chemnum (3jun14)

git-svn-id: svn://tug.org/texlive/trunk@34391 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 246 insertions, 219 deletions

diff --git a/Master/texmf-dist/tex/latex/chemnum/chemnum.sty b/Master/texmf-dist/tex/latex/chemnum/chemnum.sty
index 39578d42ec5..608c9142bf9 100644
--- a/Master/texmf-dist/tex/latex/chemnum/chemnum.sty
+++ b/Master/texmf-dist/tex/latex/chemnum/chemnum.sty
@@ -1,6 +1,6 @@
 % ----------------------------------------------------------------------------
-\def\chemnumdate{2014/03/12}
-\def\chemnumversion{1.0}
+\def\chemnumdate{2014/06/02}
+\def\chemnumversion{1.0b}
 \def\chemnuminfo{a comprehensive approach for the numbering of chemical compounds}
 
 \RequirePackage{expl3}[2013/07/14]
@@ -35,7 +35,7 @@
 
 \msg_new:nnn {chemnum} {unknown-counter-format}
   {
-    I~ do~ not~ know~ the~ counter~ format~ `#1'.~  I'll~ use~ `arabic'~
+    I~ do~ not~ know~ the~ counter~ format~ `#1'.~ I'll~ use~ `arabic'~
     instead~ \msg_line_context:
   }
 
@@ -70,27 +70,27 @@
     . \c_space_tl \c_space_tl \c_space_tl
     label ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {counter-representation}  \\
+      {counter-representation} \\
     . \c_space_tl \c_space_tl \c_space_tl
     pre~ label~ code ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {pre-label-code}  \\
+      {pre-label-code} \\
     . \c_space_tl \c_space_tl \c_space_tl
     post~ label~ code ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {post-label-code}  \\
+      {post-label-code} \\
     . \c_space_tl \c_space_tl \c_space_tl
     pre~ main~ label~ code ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {pre-main-label-code}  \\
+      {pre-main-label-code} \\
     . \c_space_tl \c_space_tl \c_space_tl
     post~ main~ label~ code ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {post-main-label-code}  \\
+      {post-main-label-code} \\
     . \c_space_tl \c_space_tl \c_space_tl
     format ~=~
     \chemnum_expandable_get_compound_property:nn {#1}
-      {label-format}  \\
+      {label-format} \\
     .................................................
   }
 
@@ -121,7 +121,7 @@
     . \c_space_tl \c_space_tl \c_space_tl
     label ~=~
     \chemnum_expandable_get_subcompound_property:nnn {#1} {#2}
-      {counter-representation}  \\
+      {counter-representation} \\
     .................................................
   }
 
@@ -134,8 +134,8 @@
 
 % ----------------------------------------------------------------------------
 % deprecated command names:
-%   #1: old name
-%   #2: new name
+% #1: old name
+% #2: new name
 \cs_new_protected:Npn \chemnum_deprecated_command:NN #1#2
   {
     \cs_new:Npn #1
@@ -148,15 +148,15 @@
 
 % ----------------------------------------------------------------------------
 % variants of kernel functions:
-\cs_generate_variant:Nn \prop_gput:Nnn         { Nnx , cnx , cnV }
-\cs_generate_variant:Nn \prop_put:Nnn          { NV , NVV , NVx }
-\cs_generate_variant:Nn \prop_if_in:NnTF       { NV }
+\cs_generate_variant:Nn \prop_gput:Nnn { Nnx , cnx , cnV }
+\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx }
+\cs_generate_variant:Nn \prop_if_in:NnTF { NV }
 \cs_generate_variant:Nn \quark_if_no_value:nTF { V }
-\cs_generate_variant:Nn \quark_if_no_value:nF  { V }
-\cs_generate_variant:Nn \seq_set_split:Nnn     { NV , NVV }
-\cs_generate_variant:Nn \seq_use:Nnnn          { NVVV }
-\cs_generate_variant:Nn \tl_if_eq:nnF          { Vx }
-\cs_generate_variant:Nn \tl_if_in:nnTF         { VV }
+\cs_generate_variant:Nn \quark_if_no_value:nF { V }
+\cs_generate_variant:Nn \seq_set_split:Nnn { NV , NVV }
+\cs_generate_variant:Nn \seq_use:Nnnn { NVVV }
+\cs_generate_variant:Nn \tl_if_eq:nnF { Vx }
+\cs_generate_variant:Nn \tl_if_in:nnTF { VV }
 
 % ----------------------------------------------------------------------------
 % temporary variables:
@@ -188,55 +188,56 @@
 
 \seq_new:N \g__chemnum_initiated_compounds_seq
 \seq_new:N \g__chemnum_defined_compounds_seq
+\seq_new:N \g__chemnum_compound_defined_subcompounds_seq
 
-\tl_new:N     \l__chemnum_label_format_tl
-\tl_set:Nn    \l__chemnum_label_format_tl {\bfseries}
-\tl_new:N     \l__chemnum_local_label_format_tl
+\tl_new:N \l__chemnum_label_format_tl
+\tl_set:Nn \l__chemnum_label_format_tl {\bfseries}
+\tl_new:N \l__chemnum_local_label_format_tl
 \tl_set_eq:NN \l__chemnum_local_label_format_tl \l__chemnum_label_format_tl
-\tl_new:N     \l__chemnum_default_counter_representation_tl
-\tl_set:Nn    \l__chemnum_default_counter_representation_tl {arabic}
-\tl_new:N     \l__chemnum_default_subcounter_representation_tl
-\tl_set:Nn    \l__chemnum_default_subcounter_representation_tl {alph}
-\tl_new:N     \l__chemnum_pre_counter_default_tl
-\tl_new:N     \l__chemnum_post_counter_default_tl
-\tl_new:N     \l__chemnum_pre_label_default_tl
-\tl_new:N     \l__chemnum_post_label_default_tl
-\tl_new:N     \l__chemnum_pre_main_label_default_tl
-\tl_new:N     \l__chemnum_post_main_label_default_tl
-\tl_new:N     \l__chemnum_main_separator_tl
-\tl_set:Nn    \l__chemnum_main_separator_tl {,}
-\tl_new:N     \l__chemnum_sub_separator_tl
-\tl_set:Nn    \l__chemnum_sub_separator_tl {,}
-\tl_new:N     \l__chemnum_compound_separator_tl
-\tl_set:Nn    \l__chemnum_compound_separator_tl {.}
-
-\tl_new:N  \l__chemnum_sep_list_two_tl
+\tl_new:N \l__chemnum_default_counter_representation_tl
+\tl_set:Nn \l__chemnum_default_counter_representation_tl {arabic}
+\tl_new:N \l__chemnum_default_subcounter_representation_tl
+\tl_set:Nn \l__chemnum_default_subcounter_representation_tl {alph}
+\tl_new:N \l__chemnum_pre_counter_default_tl
+\tl_new:N \l__chemnum_post_counter_default_tl
+\tl_new:N \l__chemnum_pre_label_default_tl
+\tl_new:N \l__chemnum_post_label_default_tl
+\tl_new:N \l__chemnum_pre_main_label_default_tl
+\tl_new:N \l__chemnum_post_main_label_default_tl
+\tl_new:N \l__chemnum_main_separator_tl
+\tl_set:Nn \l__chemnum_main_separator_tl {,}
+\tl_new:N \l__chemnum_sub_separator_tl
+\tl_set:Nn \l__chemnum_sub_separator_tl {,}
+\tl_new:N \l__chemnum_compound_separator_tl
+\tl_set:Nn \l__chemnum_compound_separator_tl {.}
+
+\tl_new:N \l__chemnum_sep_list_two_tl
 \tl_set:Nn \l__chemnum_sep_list_two_tl { \GetTranslation {chemnum-sep-two} }
-\tl_new:N  \l__chemnum_sep_list_more_tl
+\tl_new:N \l__chemnum_sep_list_more_tl
 \tl_set:Nn \l__chemnum_sep_list_more_tl {,~}
-\tl_new:N  \l__chemnum_sep_list_last_two_tl
+\tl_new:N \l__chemnum_sep_list_last_two_tl
 \tl_set:Nn \l__chemnum_sep_list_last_two_tl { \GetTranslation {chemnum-sep-last-two} }
 
-\tl_new:N  \l__chemnum_sep_sublist_two_tl
+\tl_new:N \l__chemnum_sep_sublist_two_tl
 \tl_set:Nn \l__chemnum_sep_sublist_two_tl {,}
-\tl_new:N  \l__chemnum_sep_sublist_more_tl
+\tl_new:N \l__chemnum_sep_sublist_more_tl
 \tl_set:Nn \l__chemnum_sep_sublist_more_tl {,}
-\tl_new:N  \l__chemnum_sep_sublist_last_two_tl
+\tl_new:N \l__chemnum_sep_sublist_last_two_tl
 \tl_set:Nn \l__chemnum_sep_sublist_last_two_tl {,}
-\tl_new:N  \l__chemnum_sep_sublist_range_tl
+\tl_new:N \l__chemnum_sep_sublist_range_tl
 \tl_set:Nn \l__chemnum_sep_sublist_range_tl {--}
 
-\tl_new:N  \l__chemnum_compound_replace_tl
-\tl_new:N  \l__chemnum_compound_replace_format_tl
-\tl_new:N  \l__chemnum_compound_replace_local_format_tl
+\tl_new:N \l__chemnum_compound_replace_tl
+\tl_new:N \l__chemnum_compound_replace_format_tl
+\tl_new:N \l__chemnum_compound_replace_local_format_tl
 \tl_set:Nn \l__chemnum_compound_replace_format_tl { \sffamily }
-\tl_new:N  \l__chemnum_compound_replace_tag_tl
+\tl_new:N \l__chemnum_compound_replace_tag_tl
 \tl_set:Nn \l__chemnum_compound_replace_tag_tl { TMP }
-\tl_new:N  \l__chemnum_psfrag_texpos_tl
-\tl_new:N  \l__chemnum_psfrag_local_texpos_tl
+\tl_new:N \l__chemnum_psfrag_texpos_tl
+\tl_new:N \l__chemnum_psfrag_local_texpos_tl
 \tl_set:Nn \l__chemnum_psfrag_texpos_tl { b }
-\tl_new:N  \l__chemnum_psfrag_pspos_tl
-\tl_new:N  \l__chemnum_psfrag_local_pspos_tl
+\tl_new:N \l__chemnum_psfrag_pspos_tl
+\tl_new:N \l__chemnum_psfrag_local_pspos_tl
 \tl_set:Nn \l__chemnum_psfrag_pspos_tl { b }
 
 \bool_new:N \l__chemnum_compound_local_bool
@@ -278,8 +279,8 @@
   { \chemnum_add_label_format:nn {#1} {#2} }
 
 \newcmpdcounterformat {arabic} { \int_to_arabic:n }
-\newcmpdcounterformat {alph  } { \int_to_alph:n }
-\newcmpdcounterformat {Alph  } { \int_to_Alph:n }
+\newcmpdcounterformat {alph } { \int_to_alph:n }
+\newcmpdcounterformat {Alph } { \int_to_Alph:n }
 \newcmpdcounterformat {roman } { \int_to_roman:n }
 \newcmpdcounterformat {Roman } { \int_to_Roman:n }
 \newcmpdcounterformat {greek } { \chemgreek_int_to_greek:n }
@@ -293,12 +294,12 @@
 % they're also assigned to the `compound' group.
 \keys_define:nn {chemnum}
   {
-    local                 .bool_set:N = \l__chemnum_compound_local_bool ,
-    local                 .groups:n   = {compound} ,
+    local .bool_set:N = \l__chemnum_compound_local_bool ,
+    local .groups:n = {compound} ,
     % counter:
-    counter-within        .code:n     = \@addtoreset{cmpdmain}{#1} ,
-    counter-within        .groups:n   = {general} ,
-    counter-format        .code:n     =
+    counter-within .code:n = \@addtoreset{cmpdmain}{#1} ,
+    counter-within .groups:n = {general} ,
+    counter-format .code:n =
       \prop_if_in:NnTF \l__chemnum_label_formats_prop {#1}
         {
           \tl_set:Nn
@@ -311,8 +312,8 @@
             \l__chemnum_default_counter_representation_tl
             {arabic}
         } ,
-    counter-format        .groups:n   = {compound,general} ,
-    sub-counter-format    .code:n     =
+    counter-format .groups:n = {compound,general} ,
+    sub-counter-format .code:n =
       \prop_if_in:NnTF \l__chemnum_label_formats_prop {#1}
         {
           \tl_set:Nn
@@ -325,128 +326,128 @@
             \l__chemnum_default_subcounter_representation_tl
             {arabic}
         } ,
-    sub-counter-format    .groups:n   = {compound,general} ,
+    sub-counter-format .groups:n = {compound,general} ,
     % label:
-    pre-label-code        .tl_set:N   = \l__chemnum_pre_label_default_tl ,
-    pre-label-code        .groups:n   = {compound} ,
-    post-label-code       .tl_set:N   = \l__chemnum_post_label_default_tl ,
-    post-label-code       .groups:n   = {compound} ,
-    pre-main-label-code   .tl_set:N   = \l__chemnum_pre_main_label_default_tl ,
-    pre-main-label-code   .groups:n   = {compound} ,
-    post-main-label-code  .tl_set:N   = \l__chemnum_post_main_label_default_tl ,
-    post-main-label-code  .groups:n   = {compound} ,
-    main-sub-sep          .tl_set:N   = \l__chemnum_compound_separator_tl ,
-    main-sub-sep          .groups:n   = {general,list} ,
-    list-label-sep        .tl_set:N   = \l__chemnum_main_separator_tl ,
-    list-label-sep        .groups:n   = {general,list} ,
-    sub-list-label-sep    .tl_set:N   = \l__chemnum_sub_separator_tl ,
-    sub-list-label-sep    .groups:n   = {general,list} ,
-    format                .code:n     =
+    pre-label-code .tl_set:N = \l__chemnum_pre_label_default_tl ,
+    pre-label-code .groups:n = {compound} ,
+    post-label-code .tl_set:N = \l__chemnum_post_label_default_tl ,
+    post-label-code .groups:n = {compound} ,
+    pre-main-label-code .tl_set:N = \l__chemnum_pre_main_label_default_tl ,
+    pre-main-label-code .groups:n = {compound} ,
+    post-main-label-code .tl_set:N = \l__chemnum_post_main_label_default_tl ,
+    post-main-label-code .groups:n = {compound} ,
+    main-sub-sep .tl_set:N = \l__chemnum_compound_separator_tl ,
+    main-sub-sep .groups:n = {general,list} ,
+    list-label-sep .tl_set:N = \l__chemnum_main_separator_tl ,
+    list-label-sep .groups:n = {general,list} ,
+    sub-list-label-sep .tl_set:N = \l__chemnum_sub_separator_tl ,
+    sub-list-label-sep .groups:n = {general,list} ,
+    format .code:n =
       \tl_set:Nn \l__chemnum_local_label_format_tl {#1}
       \bool_if:NF \l__chemnum_compound_local_bool
         { \tl_set:Nn \l__chemnum_label_format_tl {#1} } ,
-    format                .groups:n   = {compound,general} ,
-    sub-only              .bool_set:N = \l__chemnum_sub_only_bool ,
-    sub-only              .groups:n   = {compound,sub-only} ,
-    sub-all               .bool_set:N = \l__chemnum_sub_all_bool ,
-    sub-all               .groups:n   = {compound} ,
-    compress              .bool_set:N =
+    format .groups:n = {compound,general} ,
+    sub-only .bool_set:N = \l__chemnum_sub_only_bool ,
+    sub-only .groups:n = {compound,sub-only} ,
+    sub-all .bool_set:N = \l__chemnum_sub_all_bool ,
+    sub-all .groups:n = {compound} ,
+    compress .bool_set:N =
       \l__chemnum_compress_subcompounds_bool ,
-    compress              .groups:n   = {compound,general} ,
-    merge                 .bool_set:N =
+    compress .groups:n = {compound,general} ,
+    merge .bool_set:N =
       \l__chemnum_merge_list_bool ,
-    merge                 .groups:n   = {general,list} ,
+    merge .groups:n = {general,list} ,
     % initiation:
-    init                  .choice: ,
-    init / true           .code:n     =
+    init .choice: ,
+    init / true .code:n =
       \bool_set_true:N \g__chemnum_initiate_bool
       \bool_set_true:N \g__chemnum_initiate_sub_bool
       \bool_set_false:N \g__chemnum_initiate_strict_bool ,
-    init / main           .code:n     =
+    init / main .code:n =
       \bool_set_true:N \g__chemnum_initiate_bool
       \bool_set_false:N \g__chemnum_initiate_sub_bool
       \bool_set_false:N \g__chemnum_initiate_strict_bool ,
-    init / false          .code:n     =
+    init / false .code:n =
       \bool_set_false:N \g__chemnum_initiate_bool
       \bool_set_false:N \g__chemnum_initiate_sub_bool
       \bool_set_false:N \g__chemnum_initiate_strict_bool ,
-    init / strict         .code:n     =
+    init / strict .code:n =
       \bool_set_true:N \g__chemnum_initiate_bool
       \bool_set_true:N \g__chemnum_initiate_sub_bool
       \bool_set_true:N \g__chemnum_initiate_strict_bool ,
-    init / main-strict    .code:n     =
+    init / main-strict .code:n =
       \bool_set_true:N \g__chemnum_initiate_bool
       \bool_set_false:N \g__chemnum_initiate_sub_bool
       \bool_set_true:N \g__chemnum_initiate_strict_bool ,
-    init                  .default:n  = true ,
-    init                  .groups:n   = {general} ,
+    init .default:n = true ,
+    init .groups:n = {general} ,
     % list processing:
-    list-sep-two          .tl_set:N   = \l__chemnum_sep_list_two_tl ,
-    list-sep-two          .groups:n   = {general,list} ,
-    list-sep-more         .tl_set:N   = \l__chemnum_sep_list_more_tl ,
-    list-sep-more         .groups:n   = {general,list} ,
-    list-sep-last-two     .tl_set:N   = \l__chemnum_sep_list_last_two_tl ,
-    list-sep-last-two     .groups:n   = {general,list} ,
-    sub-list-sep-two      .tl_set:N   = \l__chemnum_sep_sublist_two_tl ,
-    sub-list-sep-two      .groups:n   = {compound,general} ,
-    sub-list-sep-more     .tl_set:N   = \l__chemnum_sep_sublist_more_tl ,
-    sub-list-sep-more     .groups:n   = {compound,general} ,
-    sub-list-sep-last-two .tl_set:N   = \l__chemnum_sep_sublist_last_two_tl ,
-    sub-list-sep-last-two .groups:n   = {compound,general} ,
-    sub-list-sep-range    .tl_set:N   = \l__chemnum_sep_sublist_range_tl ,
-    sub-list-sep-range    .groups:n   = {compound,general} ,
+    list-sep-two .tl_set:N = \l__chemnum_sep_list_two_tl ,
+    list-sep-two .groups:n = {general,list} ,
+    list-sep-more .tl_set:N = \l__chemnum_sep_list_more_tl ,
+    list-sep-more .groups:n = {general,list} ,
+    list-sep-last-two .tl_set:N = \l__chemnum_sep_list_last_two_tl ,
+    list-sep-last-two .groups:n = {general,list} ,
+    sub-list-sep-two .tl_set:N = \l__chemnum_sep_sublist_two_tl ,
+    sub-list-sep-two .groups:n = {compound,general} ,
+    sub-list-sep-more .tl_set:N = \l__chemnum_sep_sublist_more_tl ,
+    sub-list-sep-more .groups:n = {compound,general} ,
+    sub-list-sep-last-two .tl_set:N = \l__chemnum_sep_sublist_last_two_tl ,
+    sub-list-sep-last-two .groups:n = {compound,general} ,
+    sub-list-sep-range .tl_set:N = \l__chemnum_sep_sublist_range_tl ,
+    sub-list-sep-range .groups:n = {compound,general} ,
     % logging and other information:
-    log                   .choice: ,
-    log / true            .code:n     =
+    log .choice: ,
+    log / true .code:n =
       \bool_set_true:N \l__chemnum_log_bool
       \bool_set_false:N \l__chemnum_log_verbose_bool ,
-    log / silent          .code:n     =
+    log / silent .code:n =
       \bool_set_true:N \l__chemnum_log_bool
       \bool_set_false:N \l__chemnum_log_verbose_bool ,
-    log / false           .code:n     =
+    log / false .code:n =
       \bool_set_false:N \l__chemnum_log_bool
       \bool_set_false:N \l__chemnum_log_verbose_bool ,
-    log / verbose         .code:n     =
+    log / verbose .code:n =
       \bool_set_true:N \l__chemnum_log_bool
       \bool_set_true:N \l__chemnum_log_verbose_bool ,
-    log                   .default:n  = true ,
-    log                   .groups:n   = {general} ,
-    show-keys             .choice: ,
-    show-keys / true      .code:n     =
+    log .default:n = true ,
+    log .groups:n = {general} ,
+    show-keys .choice: ,
+    show-keys / true .code:n =
       \bool_set_true:N \l__chemnum_show_def_bool
       \bool_set_true:N \l__chemnum_show_ref_bool ,
-    show-keys / false     .code:n     =
+    show-keys / false .code:n =
       \bool_set_false:N \l__chemnum_show_def_bool
       \bool_set_false:N \l__chemnum_show_ref_bool ,
-    show-keys / def       .code:n     =
+    show-keys / def .code:n =
       \bool_set_true:N \l__chemnum_show_def_bool
       \bool_set_false:N \l__chemnum_show_ref_bool ,
-    show-keys / ref       .code:n     =
+    show-keys / ref .code:n =
       \bool_set_false:N \l__chemnum_show_def_bool
       \bool_set_true:N \l__chemnum_show_ref_bool ,
-    show-keys             .default:n  = true ,
-    show-keys             .groups:n   = {general} ,
-    replace               .bool_set:N = \l__chemnum_replace_local_bool ,
-    replace               .groups:n   = {replace} ,
-    replace-auto          .bool_set:N = \l__chemnum_compound_replace_auto_bool ,
-    replace-tag           .tl_set:N   = \l__chemnum_compound_replace_tag_tl ,
-    replace-tag           .groups:n   = {general} ,
-    tag                   .code:n     =
+    show-keys .default:n = true ,
+    show-keys .groups:n = {general} ,
+    replace .bool_set:N = \l__chemnum_replace_local_bool ,
+    replace .groups:n = {replace} ,
+    replace-auto .bool_set:N = \l__chemnum_compound_replace_auto_bool ,
+    replace-tag .tl_set:N = \l__chemnum_compound_replace_tag_tl ,
+    replace-tag .groups:n = {general} ,
+    tag .code:n =
       \tl_set:Nn \l__chemnum_compound_replace_tag_tl {#1}
       \bool_set_false:N \l__chemnum_compound_replace_auto_this_bool ,
-    tag                   .groups:n   = {replace} ,
-    replace-style         .tl_set:N   = \l__chemnum_compound_replace_format_tl ,
-    replace-style         .groups:n   = {general} ,
-    style                 .code:n     =
+    tag .groups:n = {replace} ,
+    replace-style .tl_set:N = \l__chemnum_compound_replace_format_tl ,
+    replace-style .groups:n = {general} ,
+    style .code:n =
       \tl_set:Nn \l__chemnum_compound_replace_local_format_tl {#1}
       \bool_set_true:N \l__chemnum_replace_local_bool ,
-    style                 .groups:n   = {replace} ,
-    replace-pos           .code:n     = \__chemnum_set_psfrag_pos:nn #1 ,
-    replace-pos           .groups:n   = {general} ,
-    pos                   .code:n     =
+    style .groups:n = {replace} ,
+    replace-pos .code:n = \__chemnum_set_psfrag_pos:nn #1 ,
+    replace-pos .groups:n = {general} ,
+    pos .code:n =
       \bool_set_true:N \l__chemnum_replace_local_bool
       \__chemnum_set_psfrag_local_pos:nn #1 ,
-    pos                   .groups:n   = {replace}
+    pos .groups:n = {replace}
   }
 
 % ----------------------------------------------------------------------------
@@ -488,14 +489,14 @@
 % ----------------------------------------------------------------------------
 % initiating new compounds
 % - property list that holds
-%   - ID
-%   - counter value
-%   - counter represetation
-%   - pre-counter-code
-%   - post-counter-code
-%   - pre-label-code
-%   - post-label-code
-%   - formatting code
+% - ID
+% - counter value
+% - counter represetation
+% - pre-counter-code
+% - post-counter-code
+% - pre-label-code
+% - post-label-code
+% - formatting code
 % - add to list of initiated compounds
 
 \cs_new_protected:Npn \chemnum_initiate_compound:n #1
@@ -565,37 +566,41 @@
     % case... this would overwrite options that really should stay set.
     
     % \chemnum_compound_set_property:nnV {#1} {pre-label-code}
-    %   \l__chemnum_pre_label_default_tl
+    % \l__chemnum_pre_label_default_tl
     % \chemnum_compound_set_property:nnV {#1} {post-label-code}
-    %   \l__chemnum_post_label_default_tl
+    % \l__chemnum_post_label_default_tl
     % \chemnum_compound_set_property:nnV {#1} {post-main-label-code}
-    %   \l__chemnum_post_main_label_default_tl
+    % \l__chemnum_post_main_label_default_tl
     % \chemnum_compound_set_property:nnV {#1} {label-format}
-    %   \l__chemnum_label_format_tl
+    % \l__chemnum_label_format_tl
     % \__chemnum_write_compound_to_auxfile:nnnVVVV {#1}
-    %   { \int_use:N \g__chemnum_main_int }
-    %   {
-    %     \tl_use:N \l__chemnum_pre_counter_default_tl
-    %     \__chemnum_label_format:NV
-    %       \c@cmpdmain % \g__chemnum_main_int
-    %       \l__chemnum_default_counter_representation_tl
-    %     \tl_use:N \l__chemnum_post_counter_default_tl
-    %   }
-    %   \l__chemnum_pre_label_default_tl
-    %   \l__chemnum_post_label_default_tl
-    %   \l__chemnum_post_main_label_default_tl
-    %   \l__chemnum_label_format_tl
+    % { \int_use:N \g__chemnum_main_int }
+    % {
+    % \tl_use:N \l__chemnum_pre_counter_default_tl
+    % \__chemnum_label_format:NV
+    % \c@cmpdmain % \g__chemnum_main_int
+    % \l__chemnum_default_counter_representation_tl
+    % \tl_use:N \l__chemnum_post_counter_default_tl
+    % }
+    % \l__chemnum_pre_label_default_tl
+    % \l__chemnum_post_label_default_tl
+    % \l__chemnum_post_main_label_default_tl
+    % \l__chemnum_label_format_tl
     % \chemnum_compound_update_properties:n {#1}
   }
 
 \cs_new_protected:Npn \chemnum_initialize_compound:n #1
   {
-    \seq_gput_right:Nn \g__chemnum_defined_compounds_seq {#1}
-    \int_gincr:N \g__chemnum_main_int
-    \stepcounter{cmpdmain}
-    \seq_new:c { g__chemnum_#1_initiated_subcompounds_seq }
+    \seq_if_in:NnF \g__chemnum_defined_compounds_seq {#1}
+      {
+        \seq_gput_right:Nn \g__chemnum_defined_compounds_seq {#1}
+        \int_gincr:N \g__chemnum_main_int
+        \stepcounter{cmpdmain}
+      }
+    \seq_if_exist:cF { g__chemnum_#1_initiated_subcompounds_seq }
+      { \seq_new:c { g__chemnum_#1_initiated_subcompounds_seq } }
   }
-
+  
 % #1: main ID
 % #2: sub ID
 \cs_new_protected:Npn \chemnum_define_subcompound:nn #1#2
@@ -638,7 +643,9 @@
       { \seq_new:c { g__chemnum_compound_#1_subcompounds_seq } }
     \prop_if_exist:cF { g__chemnum_compound_#1_subcompounds_prop }
       { \prop_new:c { g__chemnum_compound_#1_subcompounds_prop } }
-    \seq_gput_right:cn { g__chemnum_compound_#1_subcompounds_seq } {#2}
+    \seq_if_in:cnF { g__chemnum_compound_#1_subcompounds_seq } {#2}
+      { \seq_gput_right:cn { g__chemnum_compound_#1_subcompounds_seq } {#2} }
+    \seq_gput_right:Nn \g__chemnum_compound_defined_subcompounds_seq {#1#2}
     \prop_gput:cnx { g__chemnum_compound_#1_subcompounds_prop } {#2}
       {
         \int_use:c { g__chemnum_compound_#1_subcompound_int } :
@@ -655,7 +662,7 @@
       {
         \bool_if:NTF \l__chemnum_log_verbose_bool
           { \msg_log:nnn {chemnum} {log-compound-verbose} {#1} }
-          { \msg_log:nnn {chemnum} {log-compound-silent}  {#1} }
+          { \msg_log:nnn {chemnum} {log-compound-silent} {#1} }
       }
   }
 
@@ -665,7 +672,7 @@
       {
         \bool_if:NTF \l__chemnum_log_verbose_bool
           { \msg_log:nnnn {chemnum} {log-subcompound-verbose} {#1} {#2} }
-          { \msg_log:nnnn {chemnum} {log-subcompound-silent}  {#1} {#2} }
+          { \msg_log:nnnn {chemnum} {log-subcompound-silent} {#1} {#2} }
       }
   }
 
@@ -703,7 +710,7 @@
 \prg_new_protected_conditional:Npnn \chemnum_subcompound_if_defined:nn #1#2
   { T,F,TF }
   {
-    \seq_if_in:cnTF { g__chemnum_compound_#1_subcompounds_seq } {#2}
+    \seq_if_in:NnTF \g__chemnum_compound_defined_subcompounds_seq {#1#2}
       { \prg_return_true: }
       { \prg_return_false: }
   }
@@ -934,6 +941,7 @@
 % #8: label format
 \cs_new_protected:Npn \chemnum@cmpd #1#2#3#4#5#6#7#8
   {
+    % \chemnum_initialize_compound:n {#1} 
     \prop_if_exist:cF { g__chemnum_compound_#1_prop }
       { \prop_new:c { g__chemnum_compound_#1_prop } }
     \prop_gput:cnn { g__chemnum_compound_#1_prop }
@@ -960,6 +968,10 @@
   {
     \prop_if_exist:cF { g__chemnum_compound_#1_#2_properties_prop }
       { \prop_new:c { g__chemnum_compound_#1_#2_properties_prop } }
+    \seq_if_exist:cF { g__chemnum_compound_#1_subcompounds_seq }
+      { \seq_new:c { g__chemnum_compound_#1_subcompounds_seq } }
+    \seq_if_in:cnF { g__chemnum_compound_#1_subcompounds_seq } {#2}
+      { \seq_gput_right:cn { g__chemnum_compound_#1_subcompounds_seq } {#2} }
     \prop_gput:cnn { g__chemnum_compound_#1_#2_properties_prop }
       {previous-number} {#3}
     \prop_gput:cnn { g__chemnum_compound_#1_#2_properties_prop }
@@ -980,7 +992,7 @@
         \bool_if:NT \g__chemnum_initiate_bool
           {
             \bool_if:NTF \g__chemnum_initiate_strict_bool
-              { \msg_error:nnn   {chemnum} {compound-not-initiated} {#2} }
+              { \msg_error:nnn {chemnum} {compound-not-initiated} {#2} }
               { \msg_warning:nnn {chemnum} {compound-not-initiated} {#2} }
           }
         \bool_if:NT \l__chemnum_show_def_bool
@@ -1184,7 +1196,7 @@
     \cs_set:Npn \__chemnum_split_sub_from_main_aux:nnnw ##1##2##3##4#1##5#1##6 \q_stop
       {
         \bool_if:NF ##2 { \chemnum_declare_compound:nn {##3} {##4} }
-        \keys_set_groups:nnn {chemnum} {sub-only} {#4} 
+        \keys_set_groups:nnn {chemnum} {sub-only} {#4}
         \chemnum_if_write_and_or_read:NNTF #2 #3
           { \chemnum_compound_start:n {##4} }
           { \chemnum_expandable_compound_start:n {##4} }
@@ -1220,7 +1232,7 @@
 % \chemnum_write_main:nnnn will write the main label, either with saved
 % values (+ variant, boolean #2=true), or only register it (* variant, boolean
 % #1=true)
-% 
+%
 % #1: boolean: if true register compound but don't write the label
 % #2: boolean: if true only read compound
 % #3: options
@@ -1363,10 +1375,20 @@
               {
                 \seq_put_right:Nn #6
                   { \chemnum_write_subcompound:NNnnn #1 #2 {#4} {#5} {##1} }
-                \seq_put_right:Nx #7
+                \bool_if:NTF #2
                   {
-                    \chemnum_expandable_get_subcompound_property:nnn
-                      { #5 } { ##1 } { number }
+                    \seq_put_right:Nx #7
+                      {
+                        \chemnum_expandable_get_subcompound_property:nnn
+                          {#5} {##1} {previous-number}
+                      }
+                  }
+                  {
+                    \seq_put_right:Nx #7
+                      {
+                        \chemnum_expandable_get_subcompound_property:nnn
+                          {#5} {##1} {number}
+                      }
                   }
               }
           }
@@ -1557,11 +1579,11 @@
           }
       }
     % merge = true:
-    %   \l__chemnum_tmpa_prop now holds all main labels with possible sublabel
+    % \l__chemnum_tmpa_prop now holds all main labels with possible sublabel
     % lists
     % merge = false
-    %   \l__chemnum_tmpa_prop now holds all main labels with all occurences of
-    %   the respective main label as property
+    % \l__chemnum_tmpa_prop now holds all main labels with all occurences of
+    % the respective main label as property
     %
     % build sequence that holds entries of #1 in order of already defined
     % labels:
@@ -1619,7 +1641,7 @@
       }
     % \l__chemnum_tmpb_seq now holds all labels that are already defined
     % merge = true :
-    %   the same \l__chemnum_tmpc_seq which only holds the /main/ labels
+    % the same \l__chemnum_tmpc_seq which only holds the /main/ labels
     \bool_if:NTF \l__chemnum_merge_list_bool
       {
         \seq_map_inline:Nn #1
@@ -1688,7 +1710,7 @@
 \cs_new_protected:Npn \chemnum_cmpd_replace:nnn #1#2#3
   {
     % place the label
-    %   just in case it hasn't been declared:
+    % just in case it hasn't been declared:
     \labelcmpd[{#2}]{#3}
     % set specific replacement options
     \keys_set_groups:nnn {chemnum} {replace} { replace=false, #2 }
@@ -1711,7 +1733,7 @@
           \l__chemnum_compound_replace_tag_tl
         \bool_set_true:N \l__chemnum_compound_replace_auto_this_bool
       }
-    %   replace in EPS, this must not be in a group:
+    % replace in EPS, this must not be in a group:
     \bool_if:NTF \l__chemnum_replace_local_bool
       {
         \__chemnum_psfrag:VVVx
@@ -1756,13 +1778,13 @@
 
 % ----------------------------------------------------------------------------
 % the user level version of the main command:
-\NewDocumentCommand \cmpd { st+O{}m  }
+\NewDocumentCommand \cmpd { st+O{}m }
   { \chemnum_cmpd:nnnn {#1} {#2} {#3} {#4} }
 
-\NewDocumentCommand \refcmpd { O{}m  }
+\NewDocumentCommand \refcmpd { O{}m }
   { \chemnum_cmpd:nnnn { \c_false_bool } { \c_true_bool } {#1} {#2} }
 
-\NewDocumentCommand \labelcmpd { O{}m  }
+\NewDocumentCommand \labelcmpd { O{}m }
   { \chemnum_cmpd:nnnn { \c_true_bool } { \c_false_bool } {#1} {#2} }
 
 \DeclareExpandableDocumentCommand \cmpdplain { m }
@@ -1787,7 +1809,7 @@
 \cs_new_protected:Npn \chemnum_init:nn #1#2
   {
     \group_begin:
-      % this is semantically wrong!  The conflict: either I allow initiation
+      % this is semantically wrong! The conflict: either I allow initiation
       % to be set locally (which does not make sense, really) or I use wrong
       % semantics at this very point in the package code...
       \bool_set_false:N \g__chemnum_initiate_bool
@@ -1814,39 +1836,39 @@
 
 % ----------------------------------------------------------------------------
 % language support:
-\DeclareTranslationFallback      {chemnum-sep-two} {~and~}
-\DeclareTranslation {English}    {chemnum-sep-two} {~and~}
-\DeclareTranslation {German}     {chemnum-sep-two} {~und~}
-\DeclareTranslation {French}     {chemnum-sep-two} {~et~}
-\DeclareTranslation {Spanish}    {chemnum-sep-two} {~y~}
-\DeclareTranslation {Italian}    {chemnum-sep-two} {~e~}
-\DeclareTranslation {Catalan}    {chemnum-sep-two} {~i~}
+\DeclareTranslationFallback {chemnum-sep-two} {~and~}
+\DeclareTranslation {English} {chemnum-sep-two} {~and~}
+\DeclareTranslation {German} {chemnum-sep-two} {~und~}
+\DeclareTranslation {French} {chemnum-sep-two} {~et~}
+\DeclareTranslation {Spanish} {chemnum-sep-two} {~y~}
+\DeclareTranslation {Italian} {chemnum-sep-two} {~e~}
+\DeclareTranslation {Catalan} {chemnum-sep-two} {~i~}
 \DeclareTranslation {Portuguese} {chemnum-sep-two} {~e~}
-\DeclareTranslation {Dutch}      {chemnum-sep-two} {~en~}
-\DeclareTranslation {Danish}     {chemnum-sep-two} {~og~}
-\DeclareTranslation {Swedish}    {chemnum-sep-two} {~och~}
-\DeclareTranslation {Finnish}    {chemnum-sep-two} {~ja~}
-\DeclareTranslation {Norwegian}  {chemnum-sep-two} {~og~}
-
-\DeclareTranslationFallback      {chemnum-sep-last-two} {~and~}
-\DeclareTranslation {English}    {chemnum-sep-last-two} {~and~}
-\DeclareTranslation {American}   {chemnum-sep-last-two} {,~and~}
-\DeclareTranslation {British}    {chemnum-sep-last-two} {~and~}
-\DeclareTranslation {German}     {chemnum-sep-last-two} {~und~}
-\DeclareTranslation {French}     {chemnum-sep-last-two} {~et~}
-\DeclareTranslation {Spanish}    {chemnum-sep-last-two} {~y~}
-\DeclareTranslation {Italian}    {chemnum-sep-last-two} {~e~}
-\DeclareTranslation {Catalan}    {chemnum-sep-last-two} {~i~}
+\DeclareTranslation {Dutch} {chemnum-sep-two} {~en~}
+\DeclareTranslation {Danish} {chemnum-sep-two} {~og~}
+\DeclareTranslation {Swedish} {chemnum-sep-two} {~och~}
+\DeclareTranslation {Finnish} {chemnum-sep-two} {~ja~}
+\DeclareTranslation {Norwegian} {chemnum-sep-two} {~og~}
+
+\DeclareTranslationFallback {chemnum-sep-last-two} {~and~}
+\DeclareTranslation {English} {chemnum-sep-last-two} {~and~}
+\DeclareTranslation {American} {chemnum-sep-last-two} {,~and~}
+\DeclareTranslation {British} {chemnum-sep-last-two} {~and~}
+\DeclareTranslation {German} {chemnum-sep-last-two} {~und~}
+\DeclareTranslation {French} {chemnum-sep-last-two} {~et~}
+\DeclareTranslation {Spanish} {chemnum-sep-last-two} {~y~}
+\DeclareTranslation {Italian} {chemnum-sep-last-two} {~e~}
+\DeclareTranslation {Catalan} {chemnum-sep-last-two} {~i~}
 \DeclareTranslation {Portuguese} {chemnum-sep-last-two} {~e~}
-\DeclareTranslation {Dutch}      {chemnum-sep-last-two} {~en~}
-\DeclareTranslation {Danish}     {chemnum-sep-last-two} {~og~}
-\DeclareTranslation {Swedish}    {chemnum-sep-last-two} {~och~}
-\DeclareTranslation {Finnish}    {chemnum-sep-last-two} {~ja~}
-\DeclareTranslation {Norwegian}  {chemnum-sep-last-two} {~og~}
+\DeclareTranslation {Dutch} {chemnum-sep-last-two} {~en~}
+\DeclareTranslation {Danish} {chemnum-sep-last-two} {~og~}
+\DeclareTranslation {Swedish} {chemnum-sep-last-two} {~och~}
+\DeclareTranslation {Finnish} {chemnum-sep-last-two} {~ja~}
+\DeclareTranslation {Norwegian} {chemnum-sep-last-two} {~og~}
 
 % ----------------------------------------------------------------------------
 % TODO: add a warning for those options that can't be set with the setup
-%       command, i.e., those belonging to the `compound' group
+% command, i.e., those belonging to the `compound' group
 \cs_new_protected:Npn \chemnum_setup:n #1
   {
     \keys_set_filter:nnn {chemnum} {compound,general} {#1}
@@ -1866,10 +1888,10 @@ TODO:
 % ----------------------------------------------------------------------------
 new features in chemnum v1.0:
 - \cmpdplain{<id>} => reads label and writes it expandably without
-  formatting.  It is not able to parse a list.  Its sole purpose is usage in
+  formatting. It is not able to parse a list. Its sole purpose is usage in
   pdfstrings (cf. \texorpdfstring{<tex>}{<pdfstring>}).
 - \refcmpd[<options>]{<id>} only reference a label, similar to \cmpdplain but
-  unexpandable and able to parse a list.  The same as \cmpd+
+  unexpandable and able to parse a list. The same as \cmpd+
 - \cmpdproperty, \subcmpdproperty
 - \newcmpdcounterformat
 - logging messages
@@ -1880,4 +1902,9 @@ new features in chemnum v1.0:
 
 % ----------------------------------------------------------------------------
 HISTORY:
+2014/03/12 v1.0  - first published
+2014/05/30 v1.0a - bug fix: subcompounds can now be correctly referenced
+                   before they're defined
+2014/06/02 v1.0b - bug fix: list of sublabels can now correctly be sorted and
+                   compressed if referenced before they're defined