chemmacros (8feb15)

git-svn-id: svn://tug.org/texlive/trunk@36234 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 107 insertions, 85 deletions

diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index c1a37af5dcd..d6d1a07b195 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
@@ -12,7 +12,7 @@
 % If you have any ideas, questions, suggestions or bugs to report, please
 % feel free to contact me.
 % --------------------------------------------------------------------------
-% Copyright 2011-2014 Clemens Niederberger
+% Copyright 2011-2015 Clemens Niederberger
 %
 % This work may be distributed and/or modified under the
 % conditions of the LaTeX Project Public License, either version 1.3
@@ -27,8 +27,8 @@
 % The Current Maintainer of this work is Clemens Niederberger.
 % --------------------------------------------------------------------------
 \RequirePackage{ expl3 , xparse , l3keys2e }
-\def\chemmacros@version{4.6}
-\def\chemmacros@date{2014/08/08}
+\def\chemmacros@version{4.7}
+\def\chemmacros@date{2015/02/08}
 
 \ProvidesExplPackage
   {chemmacros}
@@ -1253,7 +1253,7 @@
 \cs_new_protected:Nn \chemmacros_allow_hyphens:
   {
     \chemmacros_nobreak:
-    \skip_horizontal:n { \c_zero_dim }
+    \skip_horizontal:N \c_zero_dim
   }
 
 \dim_new:N  \l__chemmacros_iupac_hyphen_pre_dim
@@ -1310,25 +1310,30 @@
 \char_set_catcode_active:N \|
 \char_set_catcode_active:N \^
 
-\cs_new_protected:Npn \chemmacros_iupac:n
+\cs_new_protected:Npn \chemmacros_iupac:n #1
   {
     \group_begin:
       \bool_set_true:N \l__chemmacros_inside_iupac_bool
       \chemmacros_make_iupac:
       \chemmacros_ignore_spaces:
       \cs_set_eq:NN \- \chemmacros_break_point_hyphen:
-      \char_set_catcode_active:N \|
-      \char_set_catcode_active:N \^
       \chemmacros_define_deprecated:NN \| |
       \chemmacros_define_deprecated:NN \^ ^
-      \chemmacros_iupac_aux:n
-  }
-
-\cs_new_protected:Npn \chemmacros_iupac_aux:n #1
-  {
-      #1
+      \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
+        {
+          \char_set_catcode_active:N \|
+          \char_set_catcode_active:N \^
+        }
+        {#1}
+      \l__chemmacros_tmpa_tl
     \group_end:
   }
+
+% \cs_new_protected:Npn \chemmacros_iupac_aux:n #1
+%   {
+%       #1
+%     \group_end:
+%   }
 \group_end:
 
 % Thanks to Joseph Wright and Enrico Gregorio for the help on the curious
@@ -1420,31 +1425,16 @@
 \tl_new:N  \l__chemmacros_k_base_tl
 \tl_new:N  \l__chemmacros_k_water_tl
 
-\bool_new:N \l__chemmacros_subscript_lowercase_bool
+% \bool_new:N \l__chemmacros_subscript_lowercase_bool
 
 \tl_set:Nn \l__chemmacros_k_acid_tl
-  {
-    \bool_if:NTF \l__chemmacros_subscript_lowercase_bool
-      { \tl_to_lowercase:f }
-      { \use:n }
-    { \chemmacros_translate:n { K-acid } }
-  }
+  { \chemmacros_translate:n {K-acid} }
 
 \tl_set:Nn \l__chemmacros_k_base_tl
-  {
-    \bool_if:NTF \l__chemmacros_subscript_lowercase_bool
-      { \tl_to_lowercase:f }
-      { \use:n }
-    { \chemmacros_translate:n { K-base } }
-  }
+  { \chemmacros_translate:n {K-base} }
 
 \tl_set:Nn \l__chemmacros_k_water_tl
-  {
-    \bool_if:NTF \l__chemmacros_subscript_lowercase_bool
-      { \tl_to_lowercase:f }
-      { \use:n }
-    { \chemmacros_translate:n { K-water } }
-  }
+  { \chemmacros_translate:n {K-water} }
 
 \keys_define:nn { chemmacros / acid-base }
   {
@@ -1455,11 +1445,11 @@
     K-acid              .tl_set:N = \l__chemmacros_k_acid_tl ,
     K-base              .tl_set:N = \l__chemmacros_k_base_tl ,
     K-water             .tl_set:N = \l__chemmacros_k_water_tl ,
-    subscript           .choice: ,
-    subscript / lowercase .code:n =
-      \bool_set_true:N \l__chemmacros_subscript_lowercase_bool ,
-    subscript / uppercase .code:n =
-      \bool_set_false:N \l__chemmacros_subscript_lowercase_bool
+    subscript           .code:n   = \chemmacros_option_deprecated:n {#1}
+    % subscript / lowercase .code:n =
+    %   \bool_set_true:N \l__chemmacros_subscript_lowercase_bool ,
+    % subscript / uppercase .code:n =
+    %   \bool_set_false:N \l__chemmacros_subscript_lowercase_bool
   }
 
 \cs_new_eq:NN \chemmacros_p_style:n \textup
@@ -2122,6 +2112,10 @@
     \leftmargin\z@
   }
 \tl_new:N  \l__chemmacros_nmr_position_tl
+\tl_new:N  \l__chemmacros_nmr_element_method_connector_tl
+\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
+\tl_new:N  \l__chemmacros_nmr_method_tl
+\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}
 
 \bool_new:N      \l__chemmacros_nmr_coupling_nuclei_sub_bool
 \bool_new:N      \l__chemmacros_nmr_frequency_bool
@@ -2137,6 +2131,18 @@
 \bool_new:N      \l__chemmacros_nmr_custom_command_active_bool
 \bool_new:N      \l__chemmacros_nmr_custom_command_used_bool
 
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
+  {
+    \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
+    \tl_if_in:nnTF { #2 } { [ }
+      { \__chemmacros_nmr_element:w #2 \q_stop }
+      {
+        \tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
+        \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+      }
+  }
+\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV }
+
 \cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
   {
     \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
@@ -2168,11 +2174,12 @@
         \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
       }
     \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
-    \iupac { \chemmacros_superscript: { #1 } }
+    \iupac { ^ { #1 } }
     \bool_if:NTF \l__chemmacros_nmr_parse_bool
       { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
       { \chemmacros_atom:V \g__chemmacros_nmr_element_coupled_tl }
-    - NMR
+    \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
+    \tl_use:N \l__chemmacros_nmr_method_tl
   }
 \cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV }
 
@@ -2200,6 +2207,8 @@
       { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
     nucleus       .default:n     = { 1,H } ,
     format        .tl_set:N      = \l__chemmacros_nmr_format_tl ,
+    method        .tl_set:N      = \l__chemmacros_nmr_method_tl ,
+    connector     .tl_set:N      = \l__chemmacros_nmr_element_method_connector_tl ,
     pos-number    .choice: ,
     pos-number / sub  .code:n =
       \tl_set:Nn \l__chemmacros_nmr_position_tl { _ }
@@ -2335,9 +2344,9 @@
             { \bool_set_true:N \l__chemmacros_nmr_comma_bool }
           \tl_if_empty:nTF { #2 }
             {
-              \__chemmacros_nmr_nucleus:w
-                \l__chemmacros_nmr_isotope_default_tl ,
-                \l__chemmacros_nmr_element_default_tl \q_stop
+              \__chemmacros_nmr_nucleus:VV
+                \l__chemmacros_nmr_isotope_default_tl
+                \l__chemmacros_nmr_element_default_tl
             }
             { \__chemmacros_nmr_nucleus:w #2 \q_stop }
           \mode_if_math:TF
@@ -2456,20 +2465,20 @@
 
 \cs_new_protected:Npn \chemmacros_nmr_position:n #1
   {
-        \chemmacros_chemformula:x
-          {
-            \exp_not:V \g__chemmacros_nmr_element_tl
-            \bool_if:NF \l__chemmacros_nmr_position_side_bool
-              {
-                \exp_not:V \l__chemmacros_nmr_position_tl
-                \exp_not:n { {#1} }
-              }
-          }
-        \bool_if:NT \l__chemmacros_nmr_position_side_bool
+    \chemmacros_chemformula:x
+      {
+        \exp_not:V \g__chemmacros_nmr_element_tl
+        \bool_if:NF \l__chemmacros_nmr_position_side_bool
           {
-            \tl_use:N \l__chemmacros_nmr_position_tl
-            \__chemmacros_nmr_position:n { #1 }
+            \exp_not:V \l__chemmacros_nmr_position_tl
+            \exp_not:n { {#1} }
           }
+      }
+    \bool_if:NT \l__chemmacros_nmr_position_side_bool
+      {
+        \tl_use:N \l__chemmacros_nmr_position_tl
+        \__chemmacros_nmr_position:n { #1 }
+      }
   }
 
 \cs_new_protected:Npn \chemmacros_nmr_coupling:w
@@ -2576,9 +2585,9 @@
     \tl_set:Nx \l__chemmacros_tmpa_tl
       { \chemmacros_remove_backslash:N #1 }
     \cs_if_free:NF #1
-      { \msg_error:nnn { chemmacros } { new-phase } { #1 } }
-    \exp_args:Nx \DeclareTranslationFallback
-      { phase-\l__chemmacros_tmpa_tl } { #2 }
+      { \msg_error:nnn {chemmacros} {new-phase} {#1} }
+    \exp_args:Nx \@trnslt@declare@translation
+      { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
     \__chemmacros_define_phase:Nx #1
       {
         \exp_not:N \chemmacros_translate:n
@@ -2590,8 +2599,8 @@
   {
     \tl_set:Nx \l__chemmacros_tmpa_tl
       { \chemmacros_remove_backslash:N #1 }
-    \exp_args:Nx \DeclareTranslationFallback
-      { phase-\l__chemmacros_tmpa_tl } { #2 }
+    \exp_args:Nx \@trnslt@declare@translation
+      { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
     \__chemmacros_define_phase:Nx #1
       {
         \exp_not:N \chemmacros_translate:n
@@ -2603,10 +2612,10 @@
   {
     \tl_set:Nx \l__chemmacros_tmpa_tl
       { \chemmacros_remove_backslash:N #1 }
-    \cs_if_free:NT #1
-      { \msg_error:nnn { chemmacros } { renew-phase } { #1 } }
-    \exp_args:Nx \DeclareTranslationFallback
-      { phase-\l__chemmacros_tmpa_tl } { #2 }
+    \cs_if_exist:NF #1
+      { \msg_error:nnn {chemmacros} {renew-phase} {#1} }
+    \exp_args:Nx \@trnslt@declare@translation
+      { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
     \__chemmacros_define_phase:Nx #1
       {
         \exp_not:N \chemmacros_translate:n
@@ -2615,40 +2624,46 @@
   }
 
 \NewDocumentCommand \NewChemPhase { mom }
-  { \chemmacros_new_phase:Nn #1 { #3 } }
+  { \chemmacros_new_phase:Nn #1 {#3} }
 
 \NewDocumentCommand \DeclareChemPhase { mom }
-  { \chemmacros_define_phase:Nn #1 { #3 } }
+  { \chemmacros_define_phase:Nn #1 {#3} }
 
 \NewDocumentCommand \RenewChemPhase { mom }
-  { \chemmacros_renew_phase:Nn #1 { #3 } }
+  { \chemmacros_renew_phase:Nn #1 {#3} }
 
 \cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
   {
-    \cs_if_free:NT #1 { \cs_new:Npn #1 {} }
-    \cs_set_protected:Npn #1
+    \cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
+    \DeclareDocumentCommand #1 { o }
       {
         \bool_if:NTF \l__chemmacros_phases_sub_bool
           {
             \bool_if:NTF \l_chemformula_inside_ch_bool
-              { \chemformula_subscript:n { ( #2 ) } }
-              { \ensuremath { \c_math_subscript_token { \text { (#2) } } } }
+              { \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+              {
+                \ensuremath
+                  {
+                    \c_math_subscript_token
+                    { \text { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+                  }
+              }
           }
           {
             \ensuremath
               {
                 \skip_horizontal:N \l__chemmacros_phases_space_dim
-                \text { (#2) }
+                \text { ( #2 \IfNoValueF {##1} {,~##1} ) }
               }
           }
       }
-  } 
+  }
 \cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
 
-\NewChemPhase\sld{ s }
-\NewChemPhase\lqd{ l }
-\NewChemPhase\gas{ g }
-\NewChemPhase\aq { aq }
+\NewChemPhase \sld {s}
+\NewChemPhase \lqd {l}
+\NewChemPhase \gas {g}
+\NewChemPhase \aq  {aq}
 
 \cs_new_protected:Npn \chemmacros_phase:n #1
   {
@@ -2664,7 +2679,7 @@
   }
 
 \NewDocumentCommand \phase { m }
-  { \chemmacros_phase:n { #1 } }
+  { \chemmacros_phase:n {#1} }
 
 % --------------------------------------------------------------------------
 % reaction environments
@@ -4063,15 +4078,14 @@
 % --------------------------------------------------------------------------
 % language support -- provided through `translations'
 % equilibrium constants:
-\DeclareTranslationFallback {K-acid}  {A}
-\DeclareTranslation{German} {K-acid}  {S}
-\DeclareTranslation{Dutch}  {K-acid}  {Z}
+\DeclareTranslationFallback {K-acid}  {\mathrm{a}}
+\DeclareTranslation{German} {K-acid}  {\mathrm{s}}
+\DeclareTranslation{Dutch}  {K-acid}  {\mathrm{z}}
+
+\DeclareTranslationFallback {K-base}  {\mathrm{b}}
 
-\DeclareTranslationFallback {K-base}  {B}
-% \DeclareTranslation{Dutch} {K-base}  {B}
+\DeclareTranslationFallback {K-water} {\mathrm{w}}
 
-\DeclareTranslationFallback {K-water} {W}
-% \DeclareTranslation{Dutch} {K-water} {W}
 % phases:
 \DeclareTranslation{German}{phase-sld}{ f }
 \DeclareTranslation{German}{phase-lqd}{ f{}l }
@@ -4352,10 +4366,18 @@ Version history
 2014/08/08 - version 4.6  - from bundle to packages: packages `chemformula',
                             `ghsystem' and `chemgreek' no longer belong to the
                             bundle but now are packages of their own.
+2015/02/08 - version 4.7  - fix \iupac so active letters like | still work
+                            inside other macros (\section, ...)
+                          - Change the default subscripts of the equilibrium
+                            constants to match the usage in the IUPAC Green
+                            Book
+                          - allow \NewChemPhase and friends after \begin{document}
+                          - new optional argument to phase commands
+                          - new options `nmr/method' and `nmr/connector'
 
 % --------------------------------------------------------------------------- %
 % TODO:
 - add d-orbitals
 - make electron movement arrow tips (`el', `left el' and `right el') public
-- make | and ^ active inside \iupac and use them instead of \| and \^
+- phase commands with arguments (see http://texwelt.de/wissen/fragen/9264)