chemmacros (20feb12)

git-svn-id: svn://tug.org/texlive/trunk@25448 c570f23f-e606-0410-a88d-b1316a301751

4 files changed, 630 insertions, 441 deletions

diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemformula.sty b/Master/texmf-dist/tex/latex/chemmacros/chemformula.sty
index b5e74df2f90..1c7c0f75735 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemformula.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemformula.sty
@@ -5,7 +5,7 @@
 % - macros and commands for chemists                                        - %
 % --------------------------------------------------------------------------- %
 % - Clemens Niederberger                                                    - %
-% - 2012/02/10                                                              - %
+% - 2012/02/19                                                              - %
 % --------------------------------------------------------------------------- %
 % - https://bitbucket.org/cgnieder/chemmacros/                              - %
 % - contact@mychemistry.eu                                                  - %
@@ -28,7 +28,11 @@
 % - The Current Maintainer of this work is Clemens Niederberger.            - %
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \RequirePackage{ expl3 }
-\ProvidesExplPackage {chemformula} {2012/02/10} {3.0d} {typeset chemical compounds and reactions}
+\ProvidesExplPackage
+  {chemformula}
+  {2012/02/19}
+  {3.1}
+  {typeset chemical compounds and reactions}
 
 %-----------------------------------------------------------------------------%
 % WARNING AND ERROR MESSAGES
@@ -52,6 +56,23 @@
     \token_to_str:N \usepackage \{ chemmacros \}.
   }
 
+\msg_set:nnnn { chemformula } { declare-arrow }
+  {
+    The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~already~defined.
+  }
+  {
+    You've~tried~to~define~the~arrow~type~\tl_to_str:n { #1 } \c_space_tl with
+    ~\token_to_str:N \DeclareChemArrow \c_space_tl but~it~already~exists.
+    ~Choose~another~name.
+  }
+
+\msg_set:nnnn { chemformula } { renew-arrow }
+  { The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~not~defined. }
+  {
+    You've~tried~to~renew~the~arrow~type~\tl_to_str:n { #1 } ~but~it~doesn't~
+    exist.
+  }
+
 %-----------------------------------------------------------------------------%
 % test, if we are loaded without the `chemmacros' package
 \cs_if_exist:cF { ver@chemmacros.sty }
@@ -78,7 +99,8 @@
 % Some basic internal commands:
 \cs_new:Nn \chemformula_plus:
   {
-    \bool_if:nTF { \l_chemmacros_circled_bool && !\l_chemmacros_circled_formal_bool }
+    \bool_if:nTF
+      { \l_chemmacros_circled_bool && !\l_chemmacros_circled_formal_bool }
       {
         \bool_if:NTF \l_chemmacros_circled_chem_bool
           { \chemmacros_fplus: }
@@ -93,7 +115,8 @@
 
 \cs_new:Nn \chemformula_minus:
   {
-    \bool_if:nTF { \l_chemmacros_circled_bool && !\l_chemmacros_circled_formal_bool }
+    \bool_if:nTF
+      { \l_chemmacros_circled_bool && !\l_chemmacros_circled_formal_bool }
       {
         \bool_if:NTF \l_chemmacros_circled_chem_bool
           { \chemmacros_fminus: }
@@ -264,267 +287,178 @@
 \tl_new:N \l_chemformula_arrow_label_style_tl
 \tl_set:Nn \l_chemformula_arrow_label_style_tl { \footnotesize }
 
-% <->
-\NewDocumentCommand \chemformula_arrow_mesomeric:w { O{}O{} }
+\prop_new:N \l_chemformula_arrows_code_prop
+\tl_new:N \l_chemformula_arrow_type_tl
+\tl_new:N \l_chemformula_arrow_arg_i_tl
+\tl_new:N \l_chemformula_arrow_arg_ii_tl
+
+% read optional arguments
+\cs_new_nopar:Npn \l_chemformula_arrow_read_args:w
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nf { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn
-          { \l_chemformula_arrow_head_tl-\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    \peek_meaning:NTF [
+      { \l_chemformula_arrow_read_args_aux_i:w }
+      { \l_chemformula_arrow_read_args_aux_iii: }
   }
 
-% ->
-\NewDocumentCommand \chemformula_arrow_right:w { O{}O{} }
+\cs_new_nopar:Npn \l_chemformula_arrow_read_args_aux_i:w [#1]
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn { -\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    \tl_set:Nn \l_chemformula_arrow_arg_i_tl { #1 }
+    \peek_meaning:NTF [
+      { \l_chemformula_arrow_read_args_aux_ii:w }
+      { \l_chemformula_arrow_read_args_aux_iii: }
   }
 
-% <-
-\NewDocumentCommand \chemformula_arrow_left:w { O{}O{} }
+\cs_new_nopar:Npn \l_chemformula_arrow_read_args_aux_ii:w [#1]
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn { \l_chemformula_arrow_head_tl- , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim)++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    \tl_set:Nn \l_chemformula_arrow_arg_ii_tl { #1 }
+    \l_chemformula_arrow_read_args_aux_iii:
   }
 
-% <=>
-\NewDocumentCommand \chemformula_arrow_equilibrium:w { O{}O{} }
+\cs_new_nopar:Npn \l_chemformula_arrow_read_args_aux_iii:
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn { -left~\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.429em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-          }
-        \chemformula_draw:xn { left~\l_chemformula_arrow_head_tl- , \l_chemformula_arrow_style_tl }
-          {
-            (chemformula_arrow_start) ++
-            (\l_chemformula_compound_sep_dim,.2574em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    % now we have both arguments do the actual drawing:
+    \prop_get:NVN \l_chemformula_arrows_code_prop
+      \l_chemformula_arrow_type_tl
+      \l_tmpb_tl
+    \chemformula_arrow_draw:V \l_tmpb_tl
   }
 
-% <=>>
-\NewDocumentCommand \chemformula_arrow_equilibrium_right:w { O{}O{} }
+% get arrows (for the use in \ch to replace the symbol)
+%  #1: symbol
+\cs_new_nopar:Npn \chemformula_arrows_get:n #1
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn { -left~\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.429em) ++ (0,\dim_use:N \l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-          }
-        \chemformula_draw:xn { left~\l_chemformula_arrow_head_tl- , \l_chemformula_arrow_style_tl }
-          {
-            (chemformula_arrow_start) ++
-            (\l_chemformula_compound_sep_dim + \l_chemformula_arrow_shortage_dim,.2574em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim -2*\l_chemformula_arrow_shortage_dim , 0)
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    % first clear the arguments
+    \tl_clear:N \l_chemformula_arrow_arg_i_tl
+    \tl_clear:N \l_chemformula_arrow_arg_ii_tl
+    % then get the arrow type
+    \tl_set:Nn \l_chemformula_arrow_type_tl { #1 }
+    \l_chemformula_arrow_read_args:w
   }
 
-% <<=>
-\NewDocumentCommand \chemformula_arrow_equilibrium_left:w { O{}O{} }
+% draw the arrows
+\cs_new_nopar:Npn \chemformula_arrow_draw:n #1
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
+    % prepare arrow code for drawing:
+    % TODO: flexible Pfeilspitzen, TikZ-Keys ermöglichen
+    \tl_set_rescan:Nnn \l_tmpc_tl { \char_set_catcode_letter:N \_ } { #1 }
+    % determine length of the arrow
+    \chemformula_determine_arrow_length:oo
+      { \l_chemformula_arrow_arg_i_tl }
+      { \l_chemformula_arrow_arg_ii_tl }
+    \chemformula_tikz:nf
+      { inner~sep=0, baseline=(chemformula_arrow_start.base) }
       {
-        \chemformula_draw:xn { -left~\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
+        % the coordinates
+        \chemformula_draw:xn
+          { \l_chemformula_arrow_style_tl }
           {
             coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim + \l_chemformula_arrow_shortage_dim,.429em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim - 2*\l_chemformula_arrow_shortage_dim , 0)
+            ++ (\l_chemformula_compound_sep_dim,.3432em)
+            ++ (0,\l_chemformula_arrow_yshift_dim)
+            coordinate (cf_arrow_start)
+            ++ ( .5 * \dim_use:N \l_chemformula_arrow_length_dim , 0)
+            coordinate (cf_arrow_mid)
+            ++ ( .5 * \dim_use:N \l_chemformula_arrow_length_dim , 0)
+            coordinate (cf_arrow_end)
+            ++ (\l_chemformula_compound_sep_dim,0)
+            (cf_arrow_start) ++ (\l_chemformula_arrow_shortage_dim,0)
+            coordinate (cf_arrow_mid_start)
+            (cf_arrow_end) ++ (-\l_chemformula_arrow_shortage_dim , 0)
+            coordinate (cf_arrow_mid_end)
+          }
+        % the arrow labels:
+        \draw
             node
               [
-                pos=.5,
                 above=\l_chemformula_arrow_label_offset_dim,
                 font=\l_chemformula_arrow_label_style_tl,
                 butt~cap-butt~cap
-              ] { #1 }
-          }
-        \chemformula_draw:xn { left~\l_chemformula_arrow_head_tl- , \l_chemformula_arrow_style_tl }
-          {
-            (chemformula_arrow_start) ++ (\l_chemformula_compound_sep_dim,.2574em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
+              ] at (cf_arrow_mid) { \l_chemformula_arrow_arg_i_tl }
             node
               [
-                pos=.5,
                 below=\l_chemformula_arrow_label_offset_dim,
                 font=\l_chemformula_arrow_label_style_tl,
                 butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
+              ] at (cf_arrow_mid) { \l_chemformula_arrow_arg_ii_tl }
+          ;
+        \tl_use:N \l_tmpc_tl
       }
   }
+\cs_generate_variant:Nn \chemformula_arrow_draw:n { V }
+\cs_generate_variant:Nn \chemformula_determine_arrow_length:nn { oo }
 
-% <>
-\NewDocumentCommand \chemformula_arrow_both:w { O{}O{} }
+% commands to declare arrows (can also be used by users):
+%  #1: symbol, #2: code
+\NewDocumentCommand \DeclareChemArrow { mm }
   {
-    \chemformula_determine_arrow_length:nn { #1 } { #2 }
-    \chemformula_tikz:nn { inner~sep=0, baseline=(chemformula_arrow_start.base) }
-      {
-        \chemformula_draw:xn { -\l_chemformula_arrow_head_tl , \l_chemformula_arrow_style_tl }
-          {
-            coordinate (chemformula_arrow_start) (0,0)
-            ++ (\l_chemformula_compound_sep_dim,.441em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                above=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #1 }
-          }
-        \chemformula_draw:xn { \l_chemformula_arrow_head_tl- , \l_chemformula_arrow_style_tl }
-          {
-            (chemformula_arrow_start) ++
-            (\l_chemformula_compound_sep_dim,.2454em) ++ (0,\l_chemformula_arrow_yshift_dim) -- ++
-            ( \dim_use:N \l_chemformula_arrow_length_dim , 0)
-            node
-              [
-                pos=.5,
-                below=\l_chemformula_arrow_label_offset_dim,
-                font=\l_chemformula_arrow_label_style_tl,
-                butt~cap-butt~cap
-              ] { #2 }
-          }
-        \chemformula_draw:nn {}
-          {
-            (\l_chemformula_compound_sep_dim,.3432em) ++ (0,\l_chemformula_arrow_yshift_dim) ++
-            ( \l_chemformula_compound_sep_dim + \dim_use:N \l_chemformula_arrow_length_dim , 0)
-          }
-      }
+    \prop_if_in:NnTF \l_chemformula_arrows_code_prop { #1 }
+      { \chemmacros_msg:nnxx { chemformula } { declare-arrow } { #1 } {} }
+      { \prop_put:Nnn \l_chemformula_arrows_code_prop { #1 } { #2 } }
   }
+
+\NewDocumentCommand \RenewChemArrow { mm }
+  {
+    \prop_if_in:NnTF \l_chemformula_arrows_code_prop { #1 }
+      { \prop_put:Nnn \l_chemformula_arrows_code_prop { #1 } { #2 } }
+      { \chemmacros_msg:nnxx { chemformula } { renew-arrow } { #1 } {} }
+  }
+
+\NewDocumentCommand \ShowChemArrow { m }
+  {
+    \prop_get:NnN \l_chemformula_arrows_code_prop { #1 } \l_tmpa_tl
+    \tl_to_str:N \l_tmpa_tl
+  }
+
+% declare arrows:
+\DeclareChemArrow { <-> } { \draw[cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+\DeclareChemArrow { -> } { \draw[-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+\DeclareChemArrow { <- } { \draw[cf-] (cf_arrow_start) -- (cf_arrow_end) ; }
+\DeclareChemArrow { <> }
+  {
+    \draw[-cf] ([yshift=.2ex]cf_arrow_start) -- ([yshift=.2ex]cf_arrow_end) ;
+    \draw[cf-,] ([yshift=-.2ex]cf_arrow_start) -- ([yshift=-.2ex]cf_arrow_end) ;
+  }
+\DeclareChemArrow { <o> }
+  {
+    \draw[cf-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+    \draw
+      (cf_arrow_mid) .. controls ++(-.9ex,-1.5ex) and
+      ++(.9ex,-1.5ex) .. (cf_arrow_mid) ;
+  }
+\DeclareChemArrow { <=>> }
+  {
+    \draw[-left~cf]
+      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+    \draw[left~cf-]
+      ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+  }
+\DeclareChemArrow {<<=>}
+  {
+    \draw[-left~cf]
+      ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+    \draw[left~cf-]
+      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+  }
+\DeclareChemArrow { <=> }
+  {
+    \draw[-left~cf]
+      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+    \draw[left~cf-]
+      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+  }
+\DeclareChemArrow { -/> }
+  {
+    \draw[-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+    \draw (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+    \draw (cf_arrow_mid) ++ (-.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+  }
+\DeclareChemArrow { </- }
+  {
+    \draw[cf-] (cf_arrow_start) -- (cf_arrow_end) ;
+    \draw (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+    \draw (cf_arrow_mid) ++ (.6ex,.4ex) -- ++(-.4ex,-.8ex) ;
+  }
+
 %-----------------------------------------------------------------------------%
 % arrow customization
 \keys_define:nn { chemmacros / chemformula }
@@ -534,7 +468,7 @@
     arrow-ratio  .tl_set:N  = \l_chemformula_arrow_ratio_tl ,
     label-offset .dim_set:N = \l_chemformula_arrow_label_offset_dim ,
     compound-sep .dim_set:N = \l_chemformula_compound_sep_dim ,
-    arrow-tips   .tl_set:N  = \l_chemformula_arrow_head_tl ,
+%     arrow-tips   .tl_set:N  = \l_chemformula_arrow_head_tl ,
     arrow-style  .tl_set:N  = \l_chemformula_arrow_style_tl ,
     label-style  .tl_set:N  = \l_chemformula_arrow_label_style_tl
   }
@@ -544,9 +478,15 @@
 \NewDocumentCommand \chemformula_ch_aux_iii:w { > { \SplitList { ~ } } m }
   {
     \group_begin:
+      \cs_set_eq:NN \xspace \scan_stop:
+      \cs_set_nopar:Npn \[ { [ }
+      \cs_set_nopar:Npn \] { ] }
       \bool_set_true:N \l_chemformula_inside_ch_bool
       \tl_if_blank:oF { \g_chemformula_options_tl }
-        { \keys_set:no { chemmacros / chemformula } { \g_chemformula_options_tl } }
+        {
+          \keys_set:no { chemmacros / chemformula }
+            { \g_chemformula_options_tl }
+        }
       \tl_map_function:nN { #1 } \chemformula_input:n
       \chemformula_generate_arrows:N \l_chemformula_input_tl
       \chemformula_generate_name:N \l_chemformula_output_tl
@@ -560,7 +500,6 @@
 \cs_new:Nn \chemformula_ch:nn
   {
     \group_align_safe_begin:
-      \cs_set:Npn \xspace {}
       \leavevmode
       \IfNoValueTF { #1 }
         { \tl_gclear:N \g_chemformula_options_tl }
@@ -583,7 +522,8 @@
 
 \cs_new:Npn \chemformula_ch_aux_ii:w #1 & #2 \q_stop
   {
-    \tl_gput_right:Nn \g_chemformula_output_tl { \chemformula_ch_aux_iii:w { #1 } }
+    \tl_gput_right:Nn \g_chemformula_output_tl
+      { \chemformula_ch_aux_iii:w { #1 } }
     \quark_if_no_value:nF { #2 }
       {
         \tl_gput_right:Nn \g_chemformula_output_tl { & }
@@ -610,43 +550,49 @@
 
 %-----------------------------------------------------------------------------%
 % arrow generation & detection
-\cs_new:Npn \chemformula_generate_arrows:n #1
+% make sure to look for <->, <=>> and <<=> first!
+\cs_set:Npn \chemformula_generate_arrows:n #1
   {
     \tl_set:No \l_tmpa_tl { #1 }
-    \tl_if_in:onT { \l_tmpa_tl } { <-> }
-      { \tl_replace_all:Nnn \l_tmpa_tl { <-> } { \chemformula_arrow_mesomeric:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { -> }
-      { \tl_replace_all:Nnn \l_tmpa_tl { -> } { \chemformula_arrow_right:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { <- }
-      { \tl_replace_all:Nnn \l_tmpa_tl { <- } { \chemformula_arrow_left:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { glgw_l }
-      { \tl_replace_all:Nnn \l_tmpa_tl { glgw_l } { \chemformula_arrow_equilibrium_left:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { <=>> }
-      { \tl_replace_all:Nnn \l_tmpa_tl { <=>> } { \chemformula_arrow_equilibrium_right:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { <=> }
-      { \tl_replace_all:Nnn \l_tmpa_tl { <=> } { \chemformula_arrow_equilibrium:w } }
-    \tl_if_in:onT { \l_tmpa_tl } { <> }
-      { \tl_replace_all:Nnn \l_tmpa_tl { <> } { \chemformula_arrow_both:w } }
+    \tl_replace_all:Nnn \l_tmpa_tl { <-> }
+      { \chemformula_arrows_get:n { <-> } }
+    \tl_replace_all:Nnn \l_tmpa_tl { <=>> }
+      { \chemformula_arrows_get:n { <=>> } }
+    \tl_replace_all:Nnn \l_tmpa_tl { <<=> }
+      { \chemformula_arrows_get:n { <<=> } }
+    \prop_map_function:NN \l_chemformula_arrows_code_prop
+      \chemformula_replace_arrows:nn
     \tl_set_eq:NN \l_chemformula_output_tl \l_tmpa_tl
   }
+
+\bool_new:N \l_chemformula_arrow_already_replaced_bool
+\cs_new:Npn \chemformula_replace_arrows:nn #1#2
+  { 
+    \tl_if_eq:nnT { #1 } { <-> }
+      { \bool_set_true:N \l_chemformula_arrow_already_replaced_bool }
+    \tl_if_eq:nnT { #1 } { <=>> }
+      { \bool_set_true:N \l_chemformula_arrow_already_replaced_bool }
+    \tl_if_eq:nnT { #1 } { <<=> }
+      { \bool_set_true:N \l_chemformula_arrow_already_replaced_bool }
+    \bool_if:NF \l_chemformula_arrow_already_replaced_bool
+      {
+        \tl_set_rescan:Nnn \l_tmpb_tl {} { #1 }
+        \exp_args:NNo \tl_replace_all:Nnn \l_tmpa_tl
+          { \l_tmpb_tl } { \chemformula_arrows_get:n { #1 } }
+      }
+    \bool_set_false:N \l_chemformula_arrow_already_replaced_bool
+  }
 \cs_generate_variant:Nn \chemformula_generate_arrows:n { N }
 
 \cs_new:Npn \chemformula_detect_arrows:n #1
   {
     \bool_set_false:N \l_chemformula_is_arrow_bool
-    \tl_set:No \l_tmpa_tl { #1 }
-    \tl_if_in:onT { \l_tmpa_tl } { <-> }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
-    \tl_if_in:onT { \l_tmpa_tl } { -> }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
-    \tl_if_in:onT { \l_tmpa_tl } { <- }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
-    \tl_if_in:onT { \l_tmpa_tl } { <=>> }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
-    \tl_if_in:onT { \l_tmpa_tl } { glgw_l }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
-    \tl_if_in:onT { \l_tmpa_tl } { <=> }
-      { \bool_set_true:N \l_chemformula_is_arrow_bool }
+    \prop_map_inline:Nn \l_chemformula_arrows_code_prop
+      {
+        \tl_set_rescan:Nnn \l_tmpa_tl {} { ##1 }
+        \tl_if_in:noT { #1 } { \l_tmpa_tl }
+          { \bool_set_true:N \l_chemformula_is_arrow_bool }
+      }
   }
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -654,7 +600,7 @@
 \dim_new:N \l_chemformula_name_dim
 
 \cs_new:Npn \chemformula_name_cmpd:w
-  { \peek_meaning:NTF { ( } { \chemformula_name_cmpd_aux:w } { ! } }
+  { \peek_meaning:NTF ( { \chemformula_name_cmpd_aux:w } { ! } }
 
 \cs_new:Npn \chemformula_name_cmpd_aux:w (#1)(#2)
   {
@@ -816,16 +762,26 @@
 
 % behaviour in a charge
 \prop_new:N \l_chemformula_charge_prop
-\prop_put:Nnn \l_chemformula_charge_prop { 0 } { \chemformula_charge_style:n { 0 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 1 } { \chemformula_charge_style:n { 1 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 2 } { \chemformula_charge_style:n { 2 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 3 } { \chemformula_charge_style:n { 3 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 4 } { \chemformula_charge_style:n { 4 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 5 } { \chemformula_charge_style:n { 5 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 6 } { \chemformula_charge_style:n { 6 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 7 } { \chemformula_charge_style:n { 7 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 8 } { \chemformula_charge_style:n { 8 } }
-\prop_put:Nnn \l_chemformula_charge_prop { 9 } { \chemformula_charge_style:n { 9 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 0 }
+  { \chemformula_charge_style:n { 0 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 1 }
+  { \chemformula_charge_style:n { 1 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 2 }
+  { \chemformula_charge_style:n { 2 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 3 }
+  { \chemformula_charge_style:n { 3 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 4 }
+  { \chemformula_charge_style:n { 4 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 5 }
+  { \chemformula_charge_style:n { 5 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 6 }
+  { \chemformula_charge_style:n { 6 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 7 }
+  { \chemformula_charge_style:n { 7 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 8 }
+  { \chemformula_charge_style:n { 8 } }
+\prop_put:Nnn \l_chemformula_charge_prop { 9 }
+  { \chemformula_charge_style:n { 9 } }
 \prop_put:Nnn \l_chemformula_charge_prop { + } { \chemformula_plus: }
 \prop_put:Nnn \l_chemformula_charge_prop { - } { \chemformula_minus: }
 \prop_put:Nnn \l_chemformula_charge_prop { . } { \chemformula_radical: }
@@ -842,8 +798,10 @@
 \prop_put:Nnn \l_chemformula_stoich_prop { 7 } { 7 }
 \prop_put:Nnn \l_chemformula_stoich_prop { 8 } { 8 }
 \prop_put:Nnn \l_chemformula_stoich_prop { 9 } { 9 }
-\prop_put:Nnn \l_chemformula_stoich_prop { . } { { \l_chemformula_decimal_output_tl } }
-\prop_put:Nnn \l_chemformula_stoich_prop { , } { { \l_chemformula_decimal_output_tl } }
+\prop_put:Nnn \l_chemformula_stoich_prop { . }
+  { { \l_chemformula_decimal_output_tl } }
+\prop_put:Nnn \l_chemformula_stoich_prop { , }
+  { { \l_chemformula_decimal_output_tl } }
 \prop_put:Nnn \l_chemformula_stoich_prop { / } { / }
 \prop_put:Nnn \l_chemformula_stoich_prop { _ } { _ }
 
@@ -868,9 +826,14 @@
   {
     \chemformula_tikz:nn { inner~sep=0, outer~sep=0 }
       {
-         \draw node[draw=none,minimum~height=1em,minimum~width=0] (chemformula-double-bond) at (0,0) {} ;
-         \draw[butt~cap-butt~cap] (chemformula-double-bond) ++ (0,-.0858em) -- ++( \l_chemformula_bond_dim ,0) ;
-         \draw[butt~cap-butt~cap] (chemformula-double-bond) ++ (0,-.2574em) -- ++( \l_chemformula_bond_dim ,0) ;
+         \draw node[draw=none,minimum~height=1em,minimum~width=0]
+           (chemformula-double-bond) at (0,0) {} ;
+         \draw[butt~cap-butt~cap]
+           (chemformula-double-bond) ++ (0,-.0858em) -- ++
+           (\l_chemformula_bond_dim ,0) ;
+         \draw[butt~cap-butt~cap]
+           (chemformula-double-bond) ++ (0,-.2574em) -- ++
+           (\l_chemformula_bond_dim ,0) ;
       }
   }
 
@@ -878,10 +841,17 @@
   {
     \chemformula_tikz:nn { inner~sep=0, outer~sep=0 }
       {
-         \draw node[draw=none,minimum~height=1em,minimum~width=0] (chemformula-triple-bond) at (0,0) {} ;
-         \draw[butt~cap-butt~cap] (chemformula-triple-bond) ++ (0,-.0429em) -- ++( \l_chemformula_bond_dim ,0) ;
-         \draw[butt~cap-butt~cap] (chemformula-triple-bond) ++ (0,-.1716em) -- ++( \l_chemformula_bond_dim ,0) ;
-         \draw[butt~cap-butt~cap](chemformula-triple-bond) ++ (0,-.3003em) -- ++( \l_chemformula_bond_dim ,0) ;
+         \draw node[draw=none,minimum~height=1em,minimum~width=0]
+           (chemformula-triple-bond) at (0,0) {} ;
+         \draw[butt~cap-butt~cap]
+           (chemformula-triple-bond) ++ (0,-.0429em) -- ++
+           (\l_chemformula_bond_dim ,0) ;
+         \draw[butt~cap-butt~cap]
+           (chemformula-triple-bond) ++ (0,-.1716em) -- ++
+           (\l_chemformula_bond_dim ,0) ;
+         \draw[butt~cap-butt~cap]
+           (chemformula-triple-bond) ++ (0,-.3003em) -- ++
+           (\l_chemformula_bond_dim ,0) ;
       }
   }
 
@@ -906,8 +876,10 @@
     \bool_set_true:N \l_chemformula_sub_bool
     % clean up wrong input
     \tl_set:Nn \l_tmpc_tl { #1 }
-    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_single_bond: } { \chemformula_minus: }
-    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_triple_bond: } {\chemformula_plus: }
+    \tl_replace_all:Nnn \l_tmpc_tl
+      { \chemformula_single_bond: } { \chemformula_minus: }
+    \tl_replace_all:Nnn \l_tmpc_tl
+      { \chemformula_triple_bond: } {\chemformula_plus: }
     \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_adduct: } { . }
     \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_star_adduct: } { * }
     % measure width and save it
@@ -924,8 +896,14 @@
       }
     \dim_set:Nn \l_chemformula_subscript_dim { -\box_wd:N \l_tmpa_box }
     \prop_get:NnNTF \l_chemformula_charge_prop { #1 } \l_tmpa_tl
-      { \exp_args:NNo \hbox_set:Nn \l_tmpb_box { $ ^ { \chemformula_charge_style:n { \l_tmpa_tl } } $ } }
-      { \exp_args:NNo \hbox_set:Nn \l_tmpb_box { $ ^ { \chemformula_charge_style:n { \l_tmpc_tl } } $ } }
+      {
+        \exp_args:NNo \hbox_set:Nn \l_tmpb_box
+          { $ ^ { \chemformula_charge_style:n { \l_tmpa_tl } } $ }
+      }
+      {
+        \exp_args:NNo \hbox_set:Nn \l_tmpb_box
+          { $ ^ { \chemformula_charge_style:n { \l_tmpc_tl } } $ }
+      }
     \dim_set:Nn \l_chemformula_subscript_compare_dim { -\box_wd:N \l_tmpb_box }
     \box_clear:N \l_tmpa_box
     \box_clear:N \l_tmpb_box
@@ -966,17 +944,26 @@
     \bool_set_true:N \l_chemformula_sup_bool
     % clean up wrong input
     \tl_set:Nn \l_tmpc_tl { #1 }
-    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_single_bond: } { \chemformula_minus: }
+    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_single_bond: }
+      { \chemformula_minus: }
     \tl_replace_all:Nnn \l_tmpc_tl { - } { \chemformula_minus: }
-    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_triple_bond: } { \chemformula_plus: }
+    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_triple_bond: }
+      { \chemformula_plus: }
     \tl_replace_all:Nnn \l_tmpc_tl { + } { \chemformula_plus: }
-    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_adduct: } { \chemformula_radical: }
+    \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_adduct: }
+      { \chemformula_radical: }
     \tl_replace_all:Nnn \l_tmpc_tl { \chemformula_star_adduct: } { * }
     \tl_replace_all:Nnn \l_tmpc_tl { . } { \chemformula_radical: }
     % measure width and save it
     \prop_get:NnNTF \l_chemformula_charge_prop { #1 } \l_tmpa_tl
-      { \exp_args:NNo \hbox_set:Nn \l_tmpa_box { $ ^ { \chemformula_charge_style:n { \l_tmpa_tl } } $ } }
-      { \exp_args:NNo \hbox_set:Nn \l_tmpa_box { $ ^ { \chemformula_charge_style:n { \l_tmpc_tl } } $ } }
+      {
+        \exp_args:NNo \hbox_set:Nn \l_tmpa_box
+          { $ ^ { \chemformula_charge_style:n { \l_tmpa_tl } } $ }
+      }
+      {
+        \exp_args:NNo \hbox_set:Nn \l_tmpa_box
+          { $ ^ { \chemformula_charge_style:n { \l_tmpc_tl } } $ }
+      }
     \dim_set:Nn \l_chemformula_supscript_dim
       { -\box_wd:N \l_tmpa_box }
     \box_clear:N \l_tmpa_box
@@ -1089,7 +1076,6 @@
   {
     \tl_set_rescan:Nnn \l_chemformula_tmpa_tl
       {
-%         \char_set_catcode_letter:N \_
         \char_set_catcode_letter:N \{
         \char_set_catcode_letter:N \}
         \char_set_catcode_letter:N \\
@@ -1099,12 +1085,10 @@
     \chemformula_input_escape_text:o { \l_chemformula_tmpa_tl }
     \chemformula_input_escape_math:n { #1 }
     \chemformula_input_stoich:n { #1 }
-    % need to take care of <<=> arrow
-    \tl_if_in:onT { \l_chemformula_tmpa_tl } { <<=> }
-      { \tl_replace_all:Nnn \l_chemformula_tmpa_tl { <<=> } { glgw_l } }
     \chemformula_clean_chem_macros:o { \l_chemformula_tmpa_tl }
-    \chemformula_input_cmpd:oN { \l_chemformula_tmpa_tl } \l_chemformula_input_tl
-    \chemformula_input_arrow:o { \l_chemformula_tmpa_tl }
+    \chemformula_input_cmpd:oN
+      { \l_chemformula_tmpa_tl } \l_chemformula_input_tl
+    \chemformula_input_arrow:n { #1 }
     \chemformula_input_name:n { #1 }
     \chemformula_input_plus:n { #1 }
     \chemformula_input_up:n { #1 }
@@ -1133,7 +1117,8 @@
             \tl_set_rescan:Nno \l_chemformula_stoich_tl
               { \ExplSyntaxOn }
               { \l_chemformula_stoich_tl }
-            \exp_args:No \chemformula_parse_stoich:n { \l_chemformula_stoich_tl }
+            \exp_args:No \chemformula_parse_stoich:n
+              { \l_chemformula_stoich_tl }
           }
       }
       { \tl_clear:N \l_chemformula_stoich_tl }
@@ -1159,7 +1144,10 @@
   }
 
 \cs_new:Npn \chemformula_parse_stoich_frac:w #1/#2 \q_nil
-  { \tl_put_right:Nn \l_chemformula_input_tl { \chemformula_frac:nn { #1 } { #2 } } }
+  {
+    \tl_put_right:Nn \l_chemformula_input_tl
+      { \chemformula_frac:nn { #1 } { #2 } }
+  }
 
 \cs_new:Npn \chemformula_parse_stoich_misc_frac:w #1_#2/#3 \q_nil
   {
@@ -1218,7 +1206,8 @@
           }
       }
       {
-        \tl_put_right:Nn #2 { \skip_horizontal:N \l_chemformula_stoich_space_dim }
+        \tl_put_right:Nn #2
+          { \skip_horizontal:N \l_chemformula_stoich_space_dim }
         \tl_clear:N \l_chemformula_stoich_tl
       }
   }
@@ -1269,14 +1258,21 @@
     \exp_args:Nx \tl_if_in:nnT { \tl_head:V \l_tmpa_tl } { ^ }
       { \bool_set_true:N \l_chemformula_first_is_sup_bool }
     \tl_if_in:VnT \l_tmpa_tl { ^ }
-      { \tl_replace_all:Nnn \l_tmpa_tl { ^ } { \chemformula_chief_supscript:n } }
+      {
+        \tl_replace_all:Nnn \l_tmpa_tl { ^ }
+          { \chemformula_chief_supscript:n }
+      }
     \tl_if_in:VnT \l_tmpa_tl { _ }
-      { \tl_replace_all:Nnn \l_tmpa_tl { _ } { \chemformula_chief_subscript:n } }
+      {
+        \tl_replace_all:Nnn \l_tmpa_tl { _ }
+          { \chemformula_chief_subscript:n }
+      }
     \int_zero:N \l_chemformula_count_tokens_int
     \tl_map_inline:Nn \l_tmpa_tl
       {
         \int_incr:N \l_chemformula_count_tokens_int
-        \int_compare:nTF { \l_chemformula_count_tokens_int = \tl_length:N \l_tmpa_tl }
+        \int_compare:nTF
+          { \l_chemformula_count_tokens_int = \tl_length:N \l_tmpa_tl }
           {
             \tl_if_eq:nnTF { ##1 } { + }
               {
@@ -1528,7 +1524,10 @@
       {
         \dim_set:Nn \l_chemformula_subscript_shift_additional_dim { #1 }
         \dim_set:Nn \l_chemformula_subscript_shift_dim
-          { \l_chemformula_subscript_shift_default_dim + \l_chemformula_subscript_shift_additional_dim }
+          {
+            \l_chemformula_subscript_shift_default_dim +
+            \l_chemformula_subscript_shift_additional_dim
+          }
       } ,
     subscript-vshift      .default:n = 0pt ,
     subscript-style       .choice: ,
@@ -1610,13 +1609,14 @@ VERSION HISTORY
                           - bugfix: escaped text recognizes space by ~ again
                           - * in superscript now gives excited state
                           - new arrow type <>
+2012/02/19 - version 3.1  - new functions in the chemmacros package
+                          - new arrow types -/>, </- and <o>
+                          - new commands \DeclareChemArrow, \RenewChemArrow and
+                            \ShowChemArrow                         
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 % TODO
 - Addukte: Zahlen nach * und . automatisch erkennen?
 - allow fractions in subscripts: _{$\frac{1}{2}$} ?
 - optionale argumente von \\ nach außen weiterreichen?
-- vertikaler shift für superskripte?
-- the explicit definition of each arrow on its own is inefficient.
-  also these definitions abuse the `xparse' command \NewDocumentCommand
-  for internal commands => needs to be taken care of
\ No newline at end of file
+- vertikaler shift für superskripte?
\ No newline at end of file
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index fcba2944cd4..01888f2ff44 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
@@ -5,7 +5,7 @@
 % - macros and commands for chemists                                        - %
 % --------------------------------------------------------------------------- %
 % - Clemens Niederberger                                                    - %
-% - 2012/02/10                                                              - %
+% - 2012/02/19                                                             - %
 % --------------------------------------------------------------------------- %
 % - https://bitbucket.org/cgnieder/chemmacros/                              - %
 % - contact@mychemistry.eu                                                  - %
@@ -27,10 +27,15 @@
 % -                                                                         - %
 % - The Current Maintainer of this work is Clemens Niederberger.            - %
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\RequirePackage{ expl3 , xparse , l3keys2e , xfrac , siunitx , tikz , mathtools , environ , scrlfile , etoolbox , bm }
+\RequirePackage{ expl3 , xparse , l3keys2e , xfrac , siunitx }
+\RequirePackage{ tikz , mathtools , environ , scrlfile , etoolbox , bm }
 \usetikzlibrary{calc,arrows}
 
-\ProvidesExplPackage {chemmacros} {2012/02/10} {3.0d} {macros and commands for chemists}
+\ProvidesExplPackage
+  {chemmacros}
+  {2012/02/19}
+  {3.1}
+  {macros and commands for chemists}
 
 \@ifpackageloaded { chemformula } {} { \RequirePackage { chemformula } }
 
@@ -54,9 +59,13 @@
 \bool_new:N \l_chemmacros_chemfig_bool
 \bool_new:N \l_chemmacros_ghsystem_bool
   \bool_set_true:N \l_chemmacros_ghsystem_bool
+\bool_new:N \l_chemmacros_iupac_restricted_bool
+\bool_new:N \l_chemmacros_iupac_strict_bool
+\bool_new:N \l_chemmacros_in_document_bool
 
 \AtBeginDocument
   {
+    \bool_set_true:N \l_chemmacros_in_document_bool
     \@ifpackageloaded { chemstyle }
       { \bool_set_true:N \l_chemmacros_chemstyle_bool }
       { \bool_set_false:N \l_chemmacros_chemstyle_bool }
@@ -84,6 +93,7 @@
 %   method      => use `chemformula' or `mhchem'
 %   strict      => errors or warnings
 %   synchronize => let particles et.al. adapt chemformula's font selection
+%   iupac       => behaviour of nomenclature commands
 %   version=1   => compatibility for documents set with v1.*
 
 \bool_new:N \l_chemmacros_strict_bool
@@ -101,7 +111,6 @@
       { \bool_set_false:N \l_chemmacros_circled_chem_bool } ,
     circletype / chem  .code:n  =
       { \bool_set_true:N \l_chemmacros_circled_chem_bool } ,
-    circletype         .default:n  = chem ,
     circled            .choice: ,
     circled / none     .code:n     =
       {
@@ -118,33 +127,27 @@
         \bool_set_true:N \l_chemmacros_circled_bool
         \bool_set_false:N \l_chemmacros_circled_formal_bool
       } ,
-    circled            .default:n  = formal ,
+    circled            .default:n  = all ,
     detect-bold        .bool_set:N = \l_chemmacros_detect_bold_bool ,
     detect-bold        .default:n  = true ,
-    EZ                 .choice: ,
-    EZ / cool          .code:n     =
-      { \bool_set_true:N \l_chemmacros_EZ_cool_bool } ,
-    EZ / chemmacros    .code:n     =
-      { \bool_set_false:N \l_chemmacros_EZ_cool_bool } ,
-    EZ                 .default:n  = chemmacros ,
+    EZ                 .code:n     =
+      \chemmacros_msg:nnxx { chemmacros } { option-deprecated } { EZ } {} ,
     german             .bool_set:N = \l_chemmacros_german_bool ,
     german             .default:n  = true ,
     ghsystem           .bool_set:N = \l_chemmacros_ghsystem_bool ,
     ghsystem           .default:n  = true ,
-    ngerman            .bool_set:N = \l_chemmacros_german_bool ,
-    ngerman            .default:n  = true ,
     method             .choice: ,
     method / chemformula   .code:n     =
       \bool_set_false:N \l_chemmacros_use_mhchem_bool ,
     method / mhchem    .code:n     =
       \bool_set_true:N \l_chemmacros_use_mhchem_bool ,
-    method             .default:n  = chemformula ,
+    ngerman            .bool_set:N = \l_chemmacros_german_bool ,
+    ngerman            .default:n  = true ,
     Nu                 .choice: ,
     Nu / mathspec      .code:n     =
      \bool_set_true:N \l_chemmacros_Nu_mathspec_bool ,
     Nu / chemmacros    .code:n     =
      \bool_set_false:N \l_chemmacros_Nu_mathspec_bool ,
-    Nu                 .default:n  = chemmacros ,
     strict             .bool_set:N = \l_chemmacros_strict_bool ,
     strict             .default:n  = true ,
     synchronize        .choice: ,
@@ -152,6 +155,16 @@
       \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: ,
     synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} ,
     synchronize        .default:n  = true ,
+    iupac              .choice: ,
+    iupac / restricted .code:n     =
+      \bool_set_true:N \l_chemmacros_iupac_restricted_bool
+      \bool_set_false:N \l_chemmacros_iupac_strict_bool ,
+    iupac / auto       .code:n     =
+      \bool_set_false:N \l_chemmacros_iupac_restricted_bool
+      \bool_set_false:N \l_chemmacros_iupac_strict_bool ,
+    iupac / strict     .code:n     =
+      \bool_set_false:N \l_chemmacros_iupac_restricted_bool
+      \bool_set_true:N \l_chemmacros_iupac_strict_bool ,
     xspace             .bool_set:N = \l_chemmacros_xspace_bool ,
     xspace             .default:n  = true ,
     version            .choice: ,
@@ -203,20 +216,29 @@
     See~the~documentation~for~more~information.
   }
 
+\msg_set:nnn { chemmacros } { option-deprecated }
+  { The~option~#1~is~deprecated.~I~will~ignore~it. }
+
+\msg_set:nnn { chemmacros } { command-deprecated }
+  {
+    The~command~\token_to_str:N #1 \c_space_tl is~deprecated.~Use~
+    \token_to_str:N #2 \c_space_tl instead.
+  }
+
 \msg_set:nnnn { chemmacros } { declare-particle }
   {
     The~command~sequence~ \token_to_str:N #1 \c_space_tl is~already~defined.
   }
   {
-    You've~tried~to~define~a~particle~with~\token_to_str:N \DeclareChemParticle ,~but
-    ~the~command~sequence~ \token_to_str:N #1 \c_space_tl already~exists.~Choose~
-    another~name.
+    You've~tried~to~define~a~particle~with~\token_to_str:N \DeclareChemParticle,
+    ~but~the~command~sequence~ \token_to_str:N #1 \c_space_tl already~exists.
+    ~Choose~another~name.
   }
 
 \msg_set:nnnn { chemmacros } { renew-particle }
   { The~particle~ \token_to_str:N #1 \c_space_tl is~not~defined. }
   {
-    You've~tried~to~renew~the~particle~\token_to_str:N #1 , but~it~doesn't~
+    You've~tried~to~renew~the~particle~\token_to_str:N #1 ,~but~it~doesn't~
     exist.
   }
 
@@ -225,18 +247,35 @@
     The~command~sequence~ \token_to_str:N #1 \c_space_tl is~already~defined.
   }
   {
-    You've~tried~to~define~a~particle~with~\token_to_str:N \DeclareChemPhase ,~but
-    ~the~command~sequence~ \token_to_str:N #1 \c_space_tl already~exists.~Choose~
-    another~name.
+    You've~tried~to~define~a~particle~with~\token_to_str:N \DeclareChemPhase ,
+    ~but~the~command~sequence~ \token_to_str:N #1 \c_space_tl already~exists.
+    ~Choose~another~name.
   }
 
 \msg_set:nnnn { chemmacros } { renew-phase }
   { The~phase~ \token_to_str:N #1 \c_space_tl is~not~defined. }
   {
-    You've~tried~to~renew~the~phase~\token_to_str:N #1 , but~it~doesn't~
+    You've~tried~to~renew~the~phase~\token_to_str:N #1 ,~but~it~doesn't~
     exist.
   }
 
+\msg_set:nnnn { chemmacros } { declare-iupac }
+  {
+    The~iupac~naming~command~ \token_to_str:N #1 \c_space_tl is~already~defined.
+  }
+  {
+    You've~tried~to~define~a~iupac~naming~command~with~\token_to_str:N
+    \DeclareChemIUPAC,~but~the~iupac~command~ \token_to_str:N #1 \c_space_tl
+    already~exists.~Choose~another~name~or~use~\token_to_str:N \RenewChemIUPAC .
+  }
+
+\msg_set:nnnn { chemmacros } { renew-iupac }
+  { The~iupac~naming~command~ \token_to_str:N #1 \c_space_tl is~not~defined. }
+  {
+    You've~tried~to~renew~the~iupac~command~\token_to_str:N #1 ,~but~it~doesn't~
+    exist.~Use~\token_to_str:N \DeclareChemIUPAC \c_space_tl instead .
+  }
+
 \msg_set:nnn { chemmacros } { ox }
   {
     \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: .
@@ -259,18 +298,18 @@
     work~properly~\msg_line_context: .
   }
 
-\msg_set:nnn { chemmacros } { setnewstate }
+\msg_set:nnn { chemmacros } { DeclareChemState }
   {
     The~state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end:
     \c_space_tl already~exists.~You~need~to~use~
-    \token_to_str:N \renewstate \c_space_tl to~alter~it.
+    \token_to_str:N \RenewChemState \c_space_tl to~alter~it.
   }
 
-\msg_set:nnn { chemmacros } { renewstate }
+\msg_set:nnn { chemmacros } { RenewChemState }
   {
     The~state~\exp_after:wN \token_to_str:N \cs:w #1 \cs_end:
     \c_space_tl isn't~set~up~yet.~You~need~to~use~
-    \token_to_str:N \setnewstate \c_space_tl to~create~it.
+    \token_to_str:N \DeclareChemState \c_space_tl to~create~it.
   }
 
 % --------------------------------------------------------------------------- %
@@ -382,22 +421,29 @@
 
 % --------------------------------------------------------------------------- %
 % transition state symbol
+\cs_new_nopar:Npn \chemmacros_transition_state_aux:
+  {
+    \text
+      {
+        \skip_horizontal:n { .1ex }
+        \hbox_overlap_right:n
+          { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
+        \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
+        \rule [ .85ex ] { 1.3ex } { .05ex }
+        \skip_horizontal:n { .1ex }
+      }
+  }
+
 \cs_new_nopar:Npn \transitionstatesymbol
-  { \ensuremath { \chemmacros_transitionstatesymbol: } }
-\cs_new_nopar:Npn \chemmacros_transitionstatesymbol:
-  { \mathpalette \chemmacros_transitionstatesymbol_aux: = }
-\cs_new_nopar:Npn \chemmacros_transitionstatesymbol_aux: #1#2
   {
-    \ooalign
+    \ensuremath
       {
-        \tex_hfil:D
-        $#1\mid$
-        \tex_hfil:D
-        \tex_cr:D
-        \tex_hfil:D
-        $#1#2$
-        \tex_hfil:D
-        \tex_cr:D
+        \mathchoice
+          { \displaystyle }
+          { \textstyle }
+          { \scriptstyle }
+          { \scriptscriptstyle }
+        \chemmacros_transition_state_aux:
       }
   }
 
@@ -412,7 +458,8 @@
 \cs_new:Nn \chemmacros_text:n
   { \mode_if_math:TF { \text { #1 } } { #1 } }
 
-% add a possibility to let chemformula use the chemformula with method=chemformula, too
+% add a possibility to let chemformula use the chemformula
+% with method=chemformula, too
 \tl_new:N \l_chemmacros_chemformula_tl
 \cs_new:Nn \chemmacros_chemformula:n
   {
@@ -611,8 +658,10 @@
 \bool_if:NTF \l_chemmacros_use_mhchem_bool
   {
     \cs_new_nopar:Npn \Hpl { \chemmacros_atom:n { H } \pch \chemmacros_xspace: }
-    \cs_new_nopar:Npn \Hyd { \chemmacros_atom:n { OH } \mch \chemmacros_xspace: }
-    \cs_new_nopar:Npn \HtO { \chemmacros_chemformula:n { H3O } \pch \chemmacros_xspace: }
+    \cs_new_nopar:Npn \Hyd
+      { \chemmacros_atom:n { OH } \mch \chemmacros_xspace: }
+    \cs_new_nopar:Npn \HtO
+      { \chemmacros_chemformula:n { H3O } \pch \chemmacros_xspace: }
     \cs_new_nopar:Npn \El  { \chemmacros_atom:n { E } \pch \chemmacros_xspace: }
   }
   {
@@ -662,7 +711,9 @@
     \bool_if:NTF \l_chemmacros_chemfig_bool
       {
         \bool_if:NTF \l_chemmacros_elpair_dots_bool
-          { { \chemmacros_inner_font: #1 \Lewis { 0: , { \vphantom { #1 } } } } }
+          {
+            { \chemmacros_inner_font: #1 \Lewis { 0: , { \vphantom { #1 } } } }
+          }
           { { \chemmacros_inner_font: #1 \Lewis { 0 , \vphantom { #1 } } } }
       }
       {
@@ -692,16 +743,83 @@
     elpair         .default:n = dots
   }
 
-% --------------------------------------------------------------------------- %
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% IUPAC
+\prop_new:N \l_chemmacros_iupac_prop
+
+\NewDocumentCommand \DeclareChemIUPAC { mm }
+  {
+    \tl_set_rescan:Nnn \l_tmpa_tl { \char_set_catcode_letter:N \\ } { #1 }
+    \tl_set:Nf \l_tmpa_tl { \tl_tail:V \l_tmpa_tl }
+    \prop_if_in:NoTF \l_chemmacros_iupac_prop { \l_tmpa_tl }
+      { \chemmacros_msg:nnxx { chemmacros } { declare-iupac } { #1 } { } }
+      { \prop_put:Non \l_chemmacros_iupac_prop { \l_tmpa_tl } { #2 } }
+    \chemmacros_make_iupac:
+  }
+
+\NewDocumentCommand \RenewChemIUPAC { mm }
+  {
+    \tl_set_rescan:Nnn \l_tmpa_tl { \char_set_catcode_letter:N \\ } { #1 }
+    \tl_set:Nf \l_tmpa_tl { \tl_tail:V \l_tmpa_tl }
+    \prop_if_in:NoTF \l_chemmacros_iupac_prop { \l_tmpa_tl }
+      { \prop_put:Non \l_chemmacros_iupac_prop { \l_tmpa_tl } { #2 } }
+      { \chemmacros_msg:nnxx { chemmacros } { renew-iupac } { #1 } { } }
+    \chemmacros_make_iupac:
+  }
+
+\cs_new_nopar:Npn \chemmacros_make_iupac:
+  {
+    \bool_if:NT \l_chemmacros_in_document_bool
+      {
+        \bool_if:NTF \l_chemmacros_inside_iupac_bool
+          {
+            \prop_map_inline:Nn \l_chemmacros_iupac_prop
+              { \cs_set_protected_nopar:cpn { ##1 } { ##2 } }
+          }
+          {
+            \bool_if:NF \l_chemmacros_iupac_restricted_bool
+              {
+                \bool_if:NTF \l_chemmacros_iupac_strict_bool
+                  {
+                    \prop_map_inline:Nn \l_chemmacros_iupac_prop
+                      { \cs_set_protected_nopar:cpn { ##1 } { ##2 } }
+                  }
+                  {
+                    \prop_map_inline:Nn \l_chemmacros_iupac_prop
+                      {
+                        \cs_if_exist:cF { ##1 }
+                          { \cs_set_protected_nopar:cpn { ##1 } { ##2 } }
+                      }
+                  }
+              }
+          }
+      }    
+  }
+
+\AtBeginDocument { \chemmacros_make_iupac: }
+
 % stereo descriptors and other nomenclature commands
 % Cahn-Ingold-Prelog
-\cs_new_protected_nopar:Npn \Rcip { \textit { (R) } }
-\cs_new_protected_nopar:Npn \Scip { \textit { (S) } }
-\cs_new_protected_nopar:Npn \cip #1 { \textit { (#1) } }
+\NewDocumentCommand \cip { m } { \textit { (#1) } }
+
+\cs_new_protected_nopar:Npn \Rcip
+  {
+    \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+      { \Rcip } { \R }
+    \cip { R }
+  }
+\cs_new_protected_nopar:Npn \Scip
+  {
+    \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+      { \Scip } { \S }
+    \cip { S }
+  }
+\DeclareChemIUPAC \R { \cip { R } }
+\DeclareChemIUPAC \S { \cip { S } }
 
 % TikZ needs : to be other
 \ExplSyntaxOff
-\NewDocumentCommand\Sconf { O { S } }%
+\NewDocumentCommand\Sconf{O{S}}
   {%
     \tikz[baseline=(a.base),text height=1.5ex,text depth=.25ex]
       {
@@ -710,61 +828,55 @@
       }%
   }
 
-\NewDocumentCommand \Rconf { O { R } }%
+\NewDocumentCommand\Rconf{O{R}}
   {%
     \tikz[baseline=(a.base),text height=1.5ex,text depth=.25ex]
       {
         \node(a) {#1} ;
         \draw[<-,thick,rotate=90] ($(a.center)+(20:.8em)$) arc (20:340:.8em) ;
       }%
-  }%
+  }
 \ExplSyntaxOn
 
 % E(ntgegen)/Z(usammen)
-\AtBeginDocument
-  {
-    \bool_if:NTF \l_chemmacros_EZ_cool_bool
-      {
-        \cs_new_protected_nopar:Npn \Ent { \textit { (E) } }
-        \cs_new_protected_nopar:Npn \Zus { \textit { (Z) } }
-      }
-      {
-        \cs_if_free:NTF \E
-          { \cs_new_protected_nopar:Npn \E { \textit { (E) } } }
-          { \cs_set_protected_nopar:Npn \E { \textit { (E) } } }
-        \cs_new_protected_nopar:Npn \Z { \textit { (Z) } }
-      }
-  }
+\DeclareChemIUPAC \E { \textit { (E) } }
+\DeclareChemIUPAC \Z { \textit { (Z) } }
 
 % cis/trans & tert
-\AtBeginDocument
-  {
-    \cs_if_free:NTF \cis
-      { \cs_new_protected_nopar:Npn \cis   { \textit { cis } } }
-      { \cs_set_protected_nopar:Npn \cis   { \textit { cis } } }
-    \cs_if_free:NTF \trans
-      { \cs_new_protected_nopar:Npn \trans { \textit { trans } } }
-      { \cs_set_protected_nopar:Npn \trans { \textit { trans } } }
-  }
-\cs_new_protected_nopar:Npn \tert { \textit { tert } }
+\DeclareChemIUPAC \cis { \textit{ cis } }
+\DeclareChemIUPAC \trans { \textit { trans } }
+\DeclareChemIUPAC \tert { \textit { tert } }
 
 % Fischer
-\cs_new_protected_nopar:Npn \Dfi { \textsc { d } }
-\cs_new_protected_nopar:Npn \Lfi { \textsc { l } }
+\cs_set_protected_nopar:Npn \Dfi
+  {
+    \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+      { \Dfi } { \D }
+    \textsc { d }
+  }
+\cs_set_protected_nopar:Npn \Lfi
+  {
+    \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+      { \Lfi } { \L }
+    \textsc { l }
+  }
+\DeclareChemIUPAC \D { \textsc { d } }
+\DeclareChemIUPAC \L { \textsc { l } }
 
 % ortho/meta/para
-\cs_new_protected_nopar:Npn \ortho { \textsl { o } }
-\cs_new_protected_nopar:Npn \meta  { \textsl { m } }
-\cs_new_protected_nopar:Npn \para  { \textsl { p } }
+\DeclareChemIUPAC \ortho { \textsl { o } }
+\DeclareChemIUPAC \meta  { \textsl { m } }
+\DeclareChemIUPAC \para  { \textsl { p } }
 
 % syn/anti
-\cs_new_protected_nopar:Npn \syn  { \textit { syn } }
-\cs_new_protected_nopar:Npn \anti { \textit { anti } }
+\DeclareChemIUPAC \syn  { \textit { syn } }
+\DeclareChemIUPAC \anti { \textit { anti } }
 
 % \iupac (basically the same as bpchem's \IUPAC)
 % - allows multiple breaking points as compound names can get really long and
 %   especially in multicolumn documents can span more than two lines
 % - add a (very) little space after the hyphen
+% - enables all naming commands regardless if they're definied otherwise or not
 \cs_new_protected:Nn \chemmacros_allow_hyphens:
   { \tex_penalty:D \c_ten_thousand \skip_horizontal:n { \c_zero_dim } }
 \cs_new_protected:Nn \chemmacros_break_point_hyphen:
@@ -776,9 +888,13 @@
     \chemmacros_allow_hyphens:
   }
 
+\bool_new:N \l_chemmacros_inside_iupac_bool
+
 \cs_new_protected:Nn \chemmacros_iupac:n
   {
     \group_begin:
+      \bool_set_true:N \l_chemmacros_inside_iupac_bool
+      \chemmacros_make_iupac:
       \tex_ignorespaces:D
       \cs_set_eq:NN \- \chemmacros_break_point_hyphen:
       \cs_set_eq:NN \| \chemmacros_break_point:
@@ -793,7 +909,7 @@
 \cs_set_protected_nopar:Npx \- { \exp_not:o { \- } }
 \cs_set_eq:NN \@dischyph \-
 
-\cs_set_eq:NN \iupac \chemmacros_iupac:n 
+\cs_set_eq:NN \iupac \chemmacros_iupac:n
 
 % latin phrases
 \AtBeginDocument
@@ -812,9 +928,15 @@
 % --------------------------------------------------------------------------- %
 % acid/base
 \cs_new_nopar:Npn \pH
-  { \mbox { \chemmacros_detect_bold:n { \textsl { p } H } } \chemmacros_xspace: }
+  {
+    \mbox { \chemmacros_detect_bold:n { \textsl { p } H } }
+    \chemmacros_xspace:
+  }
 \cs_new_nopar:Npn \pOH
-  { \mbox { \chemmacros_detect_bold:n { \textsl { p } OH } } \chemmacros_xspace: }
+  {
+    \mbox { \chemmacros_detect_bold:n { \textsl { p } OH } }
+    \chemmacros_xspace:
+  }
 \NewDocumentCommand \p { m }
   {
     \mbox
@@ -924,10 +1046,10 @@
 
 % --------------------------------------------------------------------------- %
 % substituents
-% \R[<sign>]{<subscript>}
+% \Rad[<sign>]{<subscript>}
 
 \char_set_catcode_math_subscript:N \@
-\NewDocumentCommand \R { o g }
+\NewDocumentCommand \Rad { o g }
   {
     \chemmacros_atom:n
       {
@@ -1354,11 +1476,17 @@
     \tikz[remember~picture,overlay]
       {
         \chemmacros_tikz_draw:f { \tl_use:N \l_chemmacros_redox_tikz_tl }
-        ($(\l_chemmacros_redox_begin_tl . \l_chemmacros_redox_side_tl)+(0,\l_chemmacros_redox_sep_dim)$)
+        ($
+          (\l_chemmacros_redox_begin_tl .
+          \l_chemmacros_redox_side_tl)+(0,\l_chemmacros_redox_sep_dim)
+        $)
         -- 
         ++(0,\l_chemmacros_redox_shift_tl * \l_chemmacros_redox_dist_dim) -|
         node [pos=.25,\l_chemmacros_redox_anchor_tl] { { #4 } }
-        ($(\l_chemmacros_redox_end_tl . \l_chemmacros_redox_side_tl)+(0,\l_chemmacros_redox_sep_dim)$) ;
+        ($
+          (\l_chemmacros_redox_end_tl .
+          \l_chemmacros_redox_side_tl)+(0,\l_chemmacros_redox_sep_dim)
+        $) ;
       }
   }
 
@@ -1766,10 +1894,10 @@
       \tl_set:Nn \l_chemmacros_reaction_lorname_tl { #1 ~ }
   }
 
-% \newreaction[<keyval>]{<name>}{<type>}
+% \DeclareChemReaction[<keyval>]{<name>}{<type>}
 \bool_if:NF \l_chemmacros_version_one_bool
   {
-  \NewDocumentCommand \newreaction { o m m }
+  \NewDocumentCommand \DeclareChemReaction { o m m }
     {
       \cs_if_exist:cTF { #2 }
         { \msg_error:nnx { chemmacros } { already-defined } { #2 } }
@@ -1834,6 +1962,12 @@
         }
       \ignorespaces
     }
+    \cs_set:Npn \newreaction
+      {
+        \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+          { \newreaction } { \DeclareChemReaction }
+        \DeclareChemReaction
+      }
   }
 
 \cs_new:Npn \chemmacros_equation_chemformula:n #1
@@ -1847,8 +1981,8 @@
 % predefined:
 \bool_if:NF \l_chemmacros_version_one_bool
   {
-    \newreaction [ star ] { reaction }  { equation }
-    \newreaction [ star ] { reactions } { align }
+    \DeclareChemReaction [ star ] { reaction }  { equation }
+    \DeclareChemReaction [ star ] { reactions } { align }
   }
 
 % --------------------------------------------------------------------------- %
@@ -1998,10 +2132,10 @@
       \l_chemmacros_thermod_delta_default_tl
   }
 
-% \setnewstate[<keyval>]{<name>}{<symbol>}{<unit>}
+% \DeclareChemState[<keyval>]{<name>}{<symbol>}{<unit>}
 \bool_if:NF \l_chemmacros_version_one_bool
   {
-    \cs_new:Npn \setnewstate
+    \cs_new:Npn \DeclareChemState
       {
         \bool_set_false:N \l_chemmacros_renewstate_bool
         \chemmacros_setnewstate_reset:
@@ -2009,8 +2143,8 @@
           { \setnewstate_aux_i:n }
           { \setnewstate_aux_ii:nnn }
       }
-% \renewstate[<keyval>]{<name>}{<symbol>}{<unit>}
-    \cs_new:Npn \renewstate
+% \RenewChemState[<keyval>]{<name>}{<symbol>}{<unit>}
+    \cs_new:Npn \RenewChemState
       {
         \bool_set_true:N \l_chemmacros_renewstate_bool
         \chemmacros_setnewstate_reset:
@@ -2018,6 +2152,18 @@
           { \setnewstate_aux_i:n }
           { \setnewstate_aux_ii:nnn }
       }
+    \cs_set:Npn \setnewstate
+      {
+        \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+          { \setnewstate } { \DeclareChemState }
+        \DeclareChemState
+      }
+    \cs_set:Npn \renewstate
+      {
+        \chemmacros_msg:nnxx { chemmacros } { command-deprecated }
+          { \renewstate } { \RenewChemState }
+        \RenewChemState
+      }
   }
 
 \cs_new_nopar:Npn \chemmacros_setnewstate_reset:
@@ -2152,10 +2298,10 @@
 % predefined:
 \bool_if:NF \l_chemmacros_version_one_bool
   {
-    \setnewstate {Enthalpy} {H} {\kilo\joule\per\mole}
-    \setnewstate [ delta=false, subscript-left=false ] {Entropy}
+    \DeclareChemState {Enthalpy} {H} {\kilo\joule\per\mole}
+    \DeclareChemState [ delta=false, subscript-left=false ] {Entropy}
       {S} {\joule\per\kelvin\per\mole}
-    \setnewstate {Gibbs} {G} {\kilo\joule\per\mole}
+    \DeclareChemState {Gibbs} {G} {\kilo\joule\per\mole}
   }
 
 % --------------------------------------------------------------------------- %
@@ -2453,9 +2599,10 @@
 \keys_define:nn { chemmacros / orbital / s }
   {
     phase .choice: ,
-    phase / + .code:n = { \bool_set_true:N \l_chemmacros_orbital_s_phase_bool } ,
-    phase / - .code:n = { \bool_set_false:N \l_chemmacros_orbital_s_phase_bool } ,
-    phase .default:n  = + ,
+    phase / + .code:n =
+      { \bool_set_true:N \l_chemmacros_orbital_s_phase_bool } ,
+    phase / - .code:n =
+      { \bool_set_false:N \l_chemmacros_orbital_s_phase_bool } ,
     scale .tl_set:N   = \l_chemmacros_orbital_s_scale_tl ,
     color .tl_set:N   = \l_chemmacros_orbital_s_color_tl
   }
@@ -2501,8 +2648,10 @@
 \keys_define:nn { chemmacros / orbital / p }
   {
     phase .choice: ,
-    phase / + .code:n = { \bool_set_true:N \l_chemmacros_orbital_p_phase_bool } ,
-    phase / - .code:n = { \bool_set_false:N \l_chemmacros_orbital_p_phase_bool } ,
+    phase / + .code:n =
+      { \bool_set_true:N \l_chemmacros_orbital_p_phase_bool } ,
+    phase / - .code:n =
+      { \bool_set_false:N \l_chemmacros_orbital_p_phase_bool } ,
     scale .tl_set:N   = \l_chemmacros_orbital_p_scale_tl ,
     angle .fp_set:N   = \l_chemmacros_orbital_angle_fp ,
     color .tl_set:N   = \l_chemmacros_orbital_p_color_tl ,
@@ -2595,8 +2744,10 @@
 \keys_define:nn { chemmacros / orbital / sp }
   {
     phase .choice: ,
-    phase / + .code:n = { \bool_set_true:N \l_chemmacros_orbital_sp_phase_bool } ,
-    phase / - .code:n = { \bool_set_false:N \l_chemmacros_orbital_sp_phase_bool } ,
+    phase / + .code:n =
+      { \bool_set_true:N \l_chemmacros_orbital_sp_phase_bool } ,
+    phase / - .code:n =
+      { \bool_set_false:N \l_chemmacros_orbital_sp_phase_bool } ,
     scale .tl_set:N   = \l_chemmacros_orbital_sp_scale_tl ,
     angle .fp_set:N   = \l_chemmacros_orbital_angle_fp ,
     color .tl_set:N   = \l_chemmacros_orbital_sp_color_tl
@@ -2684,8 +2835,10 @@
 \keys_define:nn { chemmacros / orbital / sp2 }
   {
     phase .choice: ,
-    phase / + .code:n = { \bool_set_true:N \l_chemmacros_orbital_sptwo_phase_bool } ,
-    phase / - .code:n = { \bool_set_false:N \l_chemmacros_orbital_sptwo_phase_bool } ,
+    phase / + .code:n =
+      { \bool_set_true:N \l_chemmacros_orbital_sptwo_phase_bool } ,
+    phase / - .code:n =
+      { \bool_set_false:N \l_chemmacros_orbital_sptwo_phase_bool } ,
     scale .tl_set:N   = \l_chemmacros_orbital_sptwo_scale_tl ,
     angle .fp_set:N   = \l_chemmacros_orbital_angle_fp ,
     color .tl_set:N   = \l_chemmacros_orbital_sptwo_color_tl
@@ -2773,8 +2926,10 @@
 \keys_define:nn { chemmacros / orbital / sp3 }
   {
     phase .choice: ,
-    phase / + .code:n = { \bool_set_true:N \l_chemmacros_orbital_spthree_phase_bool } ,
-    phase / - .code:n = { \bool_set_false:N \l_chemmacros_orbital_spthree_phase_bool } ,
+    phase / + .code:n =
+      { \bool_set_true:N \l_chemmacros_orbital_spthree_phase_bool } ,
+    phase / - .code:n =
+     { \bool_set_false:N \l_chemmacros_orbital_spthree_phase_bool } ,
     scale .tl_set:N   = \l_chemmacros_orbital_spthree_scale_tl ,
     angle .fp_set:N   = \l_chemmacros_orbital_angle_fp ,
     color .tl_set:N   = \l_chemmacros_orbital_spthree_color_tl
@@ -3046,10 +3201,11 @@ Version history
                           - new commands \p, \fplus, \fminus, \fpch, \fmch,
                             \fscrp, \fsrcm, \fdelp, \fdelm, \orbital, \chemsetup
                           - various commands have a new syntax
-                          - removed: \setmhName, \setredoxdist, \setstatesubscript,
-                            \porb, \phorb, \pxorb, \pyorb, \pzorb, \setorbheight,
-                            \solid, \liquid
-                          - reaction environments work with hyperref and varioref
+                          - removed: \setmhName, \setredoxdist,
+                            \setstatesubscript, \porb, \phorb, \pxorb, \pyorb,
+                            \pzorb, \setorbheight, \solid, \liquid
+                          - reaction environments work with hyperref and
+                            varioref
 2011/11/03 - version 2.0a - minor bug fixes
                           - new feature for \Nu
                           - new command \ba
@@ -3070,7 +3226,8 @@ Version history
                           - renamed formula => chemformula
                             and ghs => ghsystem to make the names unique
                             (following a request by Karl Berry for TeXlive)
-2012/02/03 - version 3.0b - new command \DeclareChemParticle, updated documentation
+2012/02/03 - version 3.0b - new command \DeclareChemParticle, updated
+                            documentation
 2012/02/05 - version 3.0c - renamed pictogram files (following a request by
                             Karl Berry for TeXlive)
                           - new package option "Nu"
@@ -3078,9 +3235,22 @@ Version history
                           - bugfixes with \DeclareChemParticle
                           - new command \RenewChemParticle
                           - new option phases / pos
-                          - new commands \DeclareChemPhase, \RenewChemPhase, \phase
+                          - new commands \DeclareChemPhase, \RenewChemPhase,
+                            \phase
                           - changed default behaviour of phases
                           - removed optional argument from \sld and \lqd
+2012/02/19 - version 3.1  - new commands \DeclareChemIUPAC and \RenewChemIUPAC
+                          - new option iupac
+                          - deprecated option: EZ
+                          - deprecated commands:
+                            \newreaction => \DeclareChemReaction
+                            \setnewstate => \DeclareChemState
+                            \renewstate  => \RenewChemState
+                            \Rcip        => \R
+                            \Scip        => \S
+                            \Dfi         => \D
+                            \Lfi         => \L
+                          - new arrow types in the chemformula package
 
 % --------------------------------------------------------------------------- %
 % TODO:
diff --git a/Master/texmf-dist/tex/latex/chemmacros/ghsystem.sty b/Master/texmf-dist/tex/latex/chemmacros/ghsystem.sty
index 8ca91155606..0e729748933 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/ghsystem.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/ghsystem.sty
@@ -5,7 +5,7 @@
 % - macros and commands for chemists                                        - %
 % --------------------------------------------------------------------------- %
 % - Clemens Niederberger                                                    - %
-% - 2012/02/10                                                              - %
+% - 2012/02/19                                                              - %
 % --------------------------------------------------------------------------- %
 % - https://bitbucket.org/cgnieder/chemmacros/                              - %
 % - contact@mychemistry.eu                                                  - %
@@ -28,7 +28,11 @@
 % - The Current Maintainer of this work is Clemens Niederberger.            - %
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \RequirePackage{ expl3 }
-\ProvidesExplPackage {ghsystem} {2012/02/10} {3.0d} {globally harmonised system}
+\ProvidesExplPackage
+  {ghsystem}
+  {2012/02/19}
+  {3.1}
+  {globally harmonised system}
 
 % --------------------------------------------------------------------------- %
 % error and warning messages:
@@ -47,8 +51,8 @@
   }
   {
     You've~tried~to~call~statement~#1#2~ \msg_line_context: \c_space_tl but~it~
-    it~is~not~defined~in~ghsystem.sty . ~ Are~you~sure~it~exists? ~ If~so~please~send
-    ~a~message~to~the~author.~Thanks.
+    it~is~not~defined~in~ghsystem.sty . ~ Are~you~sure~it~exists? ~ If~so~please
+    ~send~a~message~to~the~author.~Thanks.
   }
 
 \msg_set:nnnn { ghsystem } { booktabs }
@@ -152,7 +156,8 @@
       \bool_set_true:c { l_ghsystem_#1_bool }
       \input { language /  ghsystem_#1.def } \ExplSyntaxOn ,
     % \ghs options:
-    hide                            .bool_set:N = \l_ghsystem_hide_statement_bool ,
+    hide                            .bool_set:N =
+      \l_ghsystem_hide_statement_bool ,
     hide                            .default:n  = true ,
     fill-in                         .bool_set:N = \l_ghsystem_fill_in_bool ,
     fill-in                         .default:n  = true ,
@@ -168,8 +173,10 @@
       \cs_set:Npn \ghsystem_substance: { ~ #1 } ,
     text                            .code:n     =
       \cs_set:Npn \ghsystem_text: { ~ #1 } ,
-    space                           .tl_set:N   = \l_ghsystem_number_space_tl ,
-    C-temperature                   .tl_set:N   = \l_ghsystem_celsius_temperature_tl ,
+    space                           .tl_set:N   =
+      \l_ghsystem_number_space_tl ,
+    C-temperature                   .tl_set:N   =
+      \l_ghsystem_celsius_temperature_tl ,
     F-temperature                   .tl_set:N   =
       \l_ghsystem_fahrenheit_temperature_tl ,
     kg-mass                         .tl_set:N   = \l_ghsystem_kg_mass_tl ,
@@ -185,8 +192,10 @@
     % \ghslistall options:
     table-head-number               .tl_set:N   = \l_ghsystem_identifier_tl ,
     table-head-text                 .tl_set:N   = \l_ghsystem_table_text_tl ,
-    table-next-page                 .tl_set:N   = \l_ghsystem_table_next_page_tl ,
-    table-row-sep                   .dim_set:N  = \l_ghsystem_table_line_sep_dim ,
+    table-next-page                 .tl_set:N   =
+      \l_ghsystem_table_next_page_tl ,
+    table-row-sep                   .dim_set:N  =
+      \l_ghsystem_table_line_sep_dim ,
     table-head-rule                 .choice: ,
     table-head-rule / default       .code:n     =
       \tl_set:Nn \l_ghsystem_table_head_rule_tl { \hline } ,
@@ -237,7 +246,8 @@
       \tl_clear:N \l_ghsystem_table_foot_rule_tl
       \tl_clear:N \l_ghsystem_table_last_foot_rule_tl ,
     table-caption                   .tl_set:N   = \l_ghsystem_table_caption_tl ,
-    table-caption-short             .tl_set:N   = \l_ghsystem_table_caption_short_tl ,
+    table-caption-short             .tl_set:N   =
+      \l_ghsystem_table_caption_short_tl ,
     table-label                     .tl_set:N   = \l_ghsystem_table_label_tl
   }
 
@@ -349,11 +359,13 @@
               \exp_args:No \label { \l_ghsystem_table_label_tl }
             } \\
           \l_ghsystem_table_top_head_rule_tl
-          \textbf { \l_ghsystem_identifier_tl } & \textbf { \l_ghsystem_table_text_tl } \\
+          \textbf { \l_ghsystem_identifier_tl } &
+          \textbf { \l_ghsystem_table_text_tl } \\
           \l_ghsystem_table_head_rule_tl
         \endfirsthead
           \l_ghsystem_table_top_head_rule_tl
-          \textbf { \l_ghsystem_identifier_tl } & \textbf { \l_ghsystem_table_text_tl } \\
+          \textbf { \l_ghsystem_identifier_tl } &
+          \textbf { \l_ghsystem_table_text_tl } \\
           \l_ghsystem_table_head_rule_tl
         \endhead
           \l_ghsystem_table_last_foot_rule_tl
@@ -416,7 +428,10 @@
     \group_begin:
       \IfNoValueF { #1 } { \keys_set:nn { chemmacros / ghsystem } { #1 } }
       \ghsystem_includegraphics:xn
-        { scale=\fp_to_tl:N \l_ghsystem_picture_scale_fp \l_ghsystem_picture_includegraphics_tl }
+        {
+          scale = \fp_to_tl:N \l_ghsystem_picture_scale_fp
+          \l_ghsystem_picture_includegraphics_tl
+        }
         { pictures / ghsystem_ #2 . \l_ghsystem_picture_type_tl }
     \group_end:
   }
@@ -432,8 +447,12 @@ VERSION HISTORY
 2012/01/30 - version 3.0a - bugfix in chemormula.sty, renamed ghs => ghsystem
 2012/02/03 - version 3.0b - updated documentation
 2012/02/05 - version 3.0c - renamed pictogram files
-2012/02/1ß - version 3.0d - several bugfixes in chemformula, some new commands
+2012/02/10 - version 3.0d - several bugfixes in chemformula, some new commands
                             and options in chemmacros
+2012/02/19 - version 3.1  - new functions in the chemmacros package
+                          - new arrow types and functions in the chemformula
+                            package
+
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 % TODO:
diff --git a/Master/texmf-dist/tex/latex/chemmacros/language/ghsystem_english.def b/Master/texmf-dist/tex/latex/chemmacros/language/ghsystem_english.def
index 1b63cd3ca98..58d8f861c98 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/language/ghsystem_english.def
+++ b/Master/texmf-dist/tex/latex/chemmacros/language/ghsystem_english.def
@@ -248,7 +248,7 @@
 \prop_put:Nnn \l_ghsystem_p_prop { 321 } { Spe~ci\-fic~treat\-ment~(see ~ \l_ghsystem_dots_tl\ on~this~la\-bel). }
 \prop_put:Nnn \l_ghsystem_p_prop { 322 } { Spe~ci\-fic~mea\-sures~(see ~ \l_ghsystem_dots_tl\ on~this~la\-bel). }
 \prop_put:Nnn \l_ghsystem_p_prop { 330 } { Rinse~mouth. }
-\prop_put:Nnn \l_ghsystem_p_prop { 331 } { Do~NOT~in\-duse~vo\-mitting. }
+\prop_put:Nnn \l_ghsystem_p_prop { 331 } { Do~NOT~in\-duce~vo\-mitting. }
 \prop_put:Nnn \l_ghsystem_p_prop { 332 } { If~skin~irri\-tation~occurs : \ghsystem_text: }
 \prop_put:Nnn \l_ghsystem_p_prop { 333 } { If~skin~irri\-tation~or~rash~occurs : \ghsystem_text: }
 \prop_put:Nnn \l_ghsystem_p_prop { 334 } { Immerse~in~cool~wa\-ter/wrap~in~wet~ban\-da\-ges. }