chemmacros (20feb12)

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

1 files changed, 287 insertions, 117 deletions

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: