chemmacros (26feb12)

git-svn-id: svn://tug.org/texlive/trunk@25521 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 71 insertions, 114 deletions

diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index 01888f2ff44..9f0569be67f 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                                                    - %
-% - 2012/02/19                                                             - %
+% - 2012/02/26                                                              - %
 % --------------------------------------------------------------------------- %
 % - https://bitbucket.org/cgnieder/chemmacros/                              - %
 % - contact@mychemistry.eu                                                  - %
@@ -33,8 +33,8 @@
 
 \ProvidesExplPackage
   {chemmacros}
-  {2012/02/19}
-  {3.1}
+  {2012/02/26}
+  {3.1a}
   {macros and commands for chemists}
 
 \@ifpackageloaded { chemformula } {} { \RequirePackage { chemformula } }
@@ -98,7 +98,7 @@
 
 \bool_new:N \l_chemmacros_strict_bool
 \bool_new:N \l_chemmacros_detect_bold_bool
-\bool_set_false:N \l_chemmacros_detect_bold_bool
+\bool_set_true:N \l_chemmacros_detect_bold_bool
 
 \cs_new:Nn \chemmacros_inner_font: {}
 
@@ -128,8 +128,9 @@
         \bool_set_false:N \l_chemmacros_circled_formal_bool
       } ,
     circled            .default:n  = all ,
-    detect-bold        .bool_set:N = \l_chemmacros_detect_bold_bool ,
-    detect-bold        .default:n  = true ,
+    detect-bold        .code:n     =
+      \chemmacros_msg:nnxx { chemmacros } { option-deprecated }
+      { detect-bold } {} ,
     EZ                 .code:n     =
       \chemmacros_msg:nnxx { chemmacros } { option-deprecated } { EZ } {} ,
     german             .bool_set:N = \l_chemmacros_german_bool ,
@@ -927,27 +928,16 @@
 
 % --------------------------------------------------------------------------- %
 % acid/base
-\cs_new_nopar:Npn \pH
+\keys_define:nn { chemmacros / acid-base }
   {
-    \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:
-  }
-\NewDocumentCommand \p { m }
-  {
-    \mbox
-      {
-        \chemmacros_detect_bold:n { \textsl { p } }
-        \ensuremath
-          { \chemmacros_detect_bold:n { #1 } }
-      }
-    \chemmacros_xspace:
+    p-style .choice: ,
+    p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
+    p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
+    p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup
   }
 
+\cs_new_eq:NN \chemmacros_p_style:n \textup
+
 \cs_new_nopar:Npn \chemmacros_if_bold:TF #1#2
   {
     \ifx\f@series\l_chemmacros_if_bf_tl
@@ -957,91 +947,65 @@
     \fi
     { #1 }{ #2 }
   }
+
 \tl_new:N \l_chemmacros_if_bf_tl
 \tl_set:Nn \l_chemmacros_if_bf_tl { bx }
 
 \char_set_catcode_math_subscript:N \@
-\cs_new_nopar:Npn \Ka
+
+\cs_new_protected_nopar:Npn \Ka
   {
     \mbox
-      {\(   
-        \chemmacros_if_bold:TF
-          {
-            \chemmacros_bm:n
-              {
-                K @ \mathrm
-                  {
-                    \bool_if:NTF \l_chemmacros_german_bool
-                      { S }
-                      { A }
-                  }
-              }
-          }
-          {
-            K @ \mathrm
-              {
-                \bool_if:NTF \l_chemmacros_german_bool
-                  { S }
-                  { A }
-              }
-          }
-      \)}
+      {
+        \(
+          \chemmacros_detect_bold:n
+            {
+              K @ \mathrm
+                { \bool_if:NTF \l_chemmacros_german_bool { S } { A } }
+            }
+        \)
+      }
     \chemmacros_xspace:
   }
 
-\cs_new_nopar:Npn \Kb
+\cs_new_protected_nopar:Npn \Kb
   {
-    \mbox
-      {\(   
-        \chemmacros_if_bold:TF
-          {
-            \chemmacros_bm:n { K @ \mathrm { B } }
-          }
-          {
-            K @ \mathrm { B }
-          }
-      \)}
+    \mbox { \( \chemmacros_detect_bold:n { K @ \mathrm { B } } \) }
     \chemmacros_xspace:
   }
 
-\cs_new_nopar:Npn \Kw
+\cs_new_protected_nopar:Npn \Kw
   {
-    \mbox
-      {\(   
-        \chemmacros_if_bold:TF
-          {
-            \chemmacros_bm:n { K @ \mathrm { W } }
-          }
-          {
-            K @ \mathrm { W }
-          }
-      \)}
+    \mbox { \( \chemmacros_detect_bold:n { K @ \mathrm { W } } \) }
     \chemmacros_xspace:
   }
 
+\NewDocumentCommand \p { m }
+  {
+    \group_begin:
+      \chemmacros_p_style:n { p }
+      \ensuremath { #1 }
+    \group_end:
+  }
+
+\cs_new_protected_nopar:Npn \pH
+  { \p { \chemmacros_chemformula:n { H } } \chemmacros_xspace: }
+
+\cs_new_protected_nopar:Npn \pOH
+  { \p { \chemmacros_chemformula:n { OH } } \chemmacros_xspace: }
+
 \NewDocumentCommand \pKa { o }
   {
-    \mbox
-      {
-        \chemmacros_detect_bold:n { \textsl { p } }
-        \(
-          \Ka \IfNoValueF { #1 } { @ #1 }
-        \)
-      }
+    \p { \Ka \IfNoValueF { #1 } { @ { \chemmacros_detect_bold:n { #1 } } } }
     \chemmacros_xspace:
   }
 
 \NewDocumentCommand \pKb { o }
   {
-    \mbox
-      {
-        \chemmacros_detect_bold:n { \textsl { p } }
-        \(
-          \Kb \IfNoValueF { #1 } { @ #1 }
-        \)
-      }
+    \p { \Kb \IfNoValueF { #1 } { @ { \chemmacros_detect_bold:n { #1 } } } }
     \chemmacros_xspace:
   }
+
 \char_set_catcode_letter:N \@
 
 % --------------------------------------------------------------------------- %
@@ -1527,13 +1491,13 @@
 \tl_new:N \l_chemmacros_nmr_unit_tl
 \tl_set:Nn \l_chemmacros_nmr_unit_tl { \mega\hertz }
 
-\cs_new_nopar:Npn \chemmacros_nmr_nucleus:n #1,#2 \q_stop
+\cs_new_nopar:Npn \chemmacros_nmr_nucleus:w #1,#2 \q_stop
   {
     \tl_set:Nn \l_chemmacros_nmr_isotope_tl { #1 }
     \tl_set:Nn \l_chemmacros_nmr_element_tl { #2 }
   }
 
-\cs_new:Npn \chemmacros_nmr_default_nucleus:n #1,#2 \q_stop
+\cs_new:Npn \chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
   {
     \tl_set:Nn \l_chemmacros_nmr_isotope_default_tl { #1 }
     \tl_set:Nn \l_chemmacros_nmr_element_default_tl { #2 }
@@ -1543,16 +1507,17 @@
   {
     \bool_if:NTF \l_chemmacros_bpchem_bool
       { \IUPAC { \^ { #1 } #2 - NMR } }
-      { $ ^ { #1 } $ #2 - NMR }
+      { \iupac { \^ { #1 } } \chemmacros_atom:n { #2 } - NMR }
   }
+\cs_generate_variant:Nn \chemmacros_nmr_base:nn { VV }
 
 \cs_new_nopar:Npn \chemmacros_nmr_frequency:n #1
   {
     \tl_if_in:nnTF { #1 } { , }
-      { \chemmacros_nmr_frequency_aux_i:n #1 \q_stop }
+      { \chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
       { \chemmacros_nmr_frequency_aux_ii:n { #1 } }
   }
-\cs_new_nopar:Npn \chemmacros_nmr_frequency_aux_i:n #1,#2 \q_stop
+\cs_new_nopar:Npn \chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
   { \SI { #1 } { #2 } }
 \cs_new_nopar:Npn \chemmacros_nmr_frequency_aux_ii:n #1
   { \SI { #1 } { \tl_use:N \l_chemmacros_nmr_unit_tl } }
@@ -1561,7 +1526,7 @@
   {
     unit    .tl_set:N  = \l_chemmacros_nmr_unit_tl ,
     unit    .default:n = \mega\hertz ,
-    nucleus .code:n    = { \chemmacros_nmr_default_nucleus:n #1 \q_stop } ,
+    nucleus .code:n    = { \chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
     nucleus .default:n = { 1,H }
   }
 
@@ -1594,18 +1559,18 @@
             { \bool_set_true:N \l_chemmacros_nmr_comma_bool }
           \IfNoValueTF { #2 }
             {
-              \chemmacros_nmr_nucleus:n
+              \chemmacros_nmr_nucleus:w
                 \l_chemmacros_nmr_isotope_default_tl ,
                 \l_chemmacros_nmr_element_default_tl \q_stop
             }
-            { \chemmacros_nmr_nucleus:n #2 \q_stop }
+            { \chemmacros_nmr_nucleus:w #2 \q_stop }
           \mode_if_math:TF
             {
               \text
                 {
-                  \chemmacros_nmr_base:nn
-                    { \tl_use:N \l_chemmacros_nmr_isotope_tl }
-                    { \tl_use:N \l_chemmacros_nmr_element_tl }
+                  \chemmacros_nmr_base:VV
+                    \l_chemmacros_nmr_isotope_tl
+                    \l_chemmacros_nmr_element_tl
                   \bool_if:NT \l_chemmacros_nmr_delimiters_bool
                     { ~ ( }
                   \bool_if:NT \l_chemmacros_nmr_frequency_bool
@@ -1621,9 +1586,9 @@
               \IfBooleanF { #1 } { \delta }
             }
             {
-              \chemmacros_nmr_base:nn
-                { \tl_use:N \l_chemmacros_nmr_isotope_tl }
-                { \tl_use:N \l_chemmacros_nmr_element_tl }
+              \chemmacros_nmr_base:VV
+                \l_chemmacros_nmr_isotope_tl
+                \l_chemmacros_nmr_element_tl
               \bool_if:NT \l_chemmacros_nmr_delimiters_bool
                 { ~ ( }
               \bool_if:NT \l_chemmacros_nmr_frequency_bool
@@ -3152,6 +3117,7 @@
 
 % --------------------------------------------------------------------------- %
 % hyperref support
+% ?? unsure about adding IUPAC commands
 \AfterPackage* { hyperref }
   {
     \pdfstringdefDisableCommands
@@ -3159,21 +3125,8 @@
         \cs_set:Npn \- { - }
         \cs_set:Npn \| { }
         \cs_set:Npn \iupac #1 { #1 }
-        \cs_set:Npn \ortho { o }
-        \cs_set:Npn \meta  { m }
-        \cs_set:Npn \para  { p }
-        \cs_set:Npn \Dfi   { D }
-        \cs_set:Npn \Lfi   { L }
-        \cs_set:Npn \tert  { tert }
-        \cs_set:Npn \cis   { cis }
-        \cs_set:Npn \trans { trans }
-        \cs_set:Npn \E     { E }
-        \cs_set:Npn \Z     { Z }
-        \cs_set:Npn \Ent   { E }
-        \cs_set:Npn \Zus   { Z }
-        \cs_set:Npn \Rcip  { (R) }
-        \cs_set:Npn \Scip  { (S) }
-        \cs_set:Npn \cip #1 { (#1) }
+        \cs_set:Npn \pH { pH }
+        \cs_set:Npn \pOH { pOH }
       }
   }
 
@@ -3240,8 +3193,8 @@ Version history
                           - 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
+                          - new option "option/iupac"
+                          - deprecated option: "option/EZ"
                           - deprecated commands:
                             \newreaction => \DeclareChemReaction
                             \setnewstate => \DeclareChemState
@@ -3251,6 +3204,10 @@ Version history
                             \Dfi         => \D
                             \Lfi         => \L
                           - new arrow types in the chemformula package
+2012/02/26 - version 3.1a - "operator" p rewritten to follow IUPAC
+                            recommendations
+                          - new option "acid-base/p-style"
+                          - deprecated option: "option/detect-bold"
 
 % --------------------------------------------------------------------------- %
 % TODO: