chemmacros (4nov11)

git-svn-id: svn://tug.org/texlive/trunk@24494 c570f23f-e606-0410-a88d-b1316a301751

2 files changed, 174 insertions, 89 deletions

diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros-version1.cfg b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-version1.cfg
index 7aa9dbcfb5b..a7dd522d55f 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros-version1.cfg
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-version1.cfg
@@ -4,7 +4,7 @@
 % - macros and commands for chemists                                        - %
 % --------------------------------------------------------------------------- %
 % - Clemens Niederberger                                                    - %
-% - 2011/10/28                                                              - %
+% - 2011/11/03                                                              - %
 % --------------------------------------------------------------------------- %
 % - http://www.mychemistry.eu/                                              - %
 % - contact@mychemistry.eu                                                  - %
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index 659757ef0cd..0aeffae3755 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
@@ -4,7 +4,7 @@
 % - macros and commands for chemists                                        - %
 % --------------------------------------------------------------------------- %
 % - Clemens Niederberger                                                    - %
-% - 2011/10/28                                                              - %
+% - 2011/11/03                                                              - %
 % --------------------------------------------------------------------------- %
 % - http://www.mychemistry.eu/                                              - %
 % - contact@mychemistry.eu                                                  - %
@@ -36,7 +36,7 @@
   {
     \@ifpackageloaded{mhchem}{} { \RequirePackage[ version=3 ]{ mhchem } }
   }
-\ProvidesExplPackage {chemmacros} {2011/10/27} {2.0} {macros and commands for chemists}
+\ProvidesExplPackage {chemmacros} {2011/11/03} {2.0a} {macros and commands for chemists}
 
 \bool_new:N \l_chemmacros_version_one_bool
 \bool_set_false:N \l_chemmacros_version_one_bool
@@ -65,6 +65,7 @@
 \bool_new:N \l_chemmacros_chemstyle_bool
 \bool_new:N \l_chemmacros_hyperref_bool
 \bool_new:N \l_chemmacros_varioref_bool
+\bool_new:N \l_chemmacros_chemfig_bool
 
 \AtBeginDocument
   {
@@ -77,6 +78,9 @@
     \@ifpackageloaded { hyperref }
       { \bool_set_true:N \l_chemmacros_hyperref_bool }
       { \bool_set_false:N \l_chemmacros_hyperref_bool }
+    \@ifpackageloaded { chemfig }
+      { \bool_set_true:N \l_chemmacros_chemfig_bool }
+      { \bool_set_false:N \l_chemmacros_chemfig_bool }
   }
 
 % --------------------------------------------------------------------------- %
@@ -160,12 +164,6 @@
     See~the~documentation~for~more~information.
   }
 
-\msg_set:nnn { chemmacros } { circled=chemfig }
-  {
-    You~used~the~option~"circled~=~chemfig"~but~did~not~load~the~package~
-    chemfig.~Option~"circled~=~formal"~will~be~used~instead.
-  }
-
 \msg_set:nnn { chemmacros } { ox }
   {
     \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: .
@@ -181,29 +179,25 @@
     \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: .
   }
 
-\msg_set:nnn { chemmacros } { already-defined }
+\msg_set:nnn { chemmacros } { chemfig }
   {
-    The~command/environment ~ #1 ~ \msg_line_context: \c_space_tl
-    is~already~defined.
-  }
-
-\msg_set:nnnn { chemmacros } { outside-MOdiagram }
-  { You~can't~use~#1~outside~the~MOdiagram~environment. }
-  {
-    The~command~#1~can~only~be~used~inside~the~MOdiagram~
-    environment~\msg_line_context: .
+    You~need~to~load~the~chemfig~package~in~order~to~make~
+    \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+    work~properly~\msg_line_context: .
   }
 
 \msg_set:nnn { chemmacros } { setnewstate }
   {
-    The~state~\tl_to_str:n { \ #1 } \c_space_tl already~exists.~You~need~to~
-    use~\token_to_str:N \renewstate \c_space_tl to~alter~it.
+    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.
   }
 
 \msg_set:nnn { chemmacros } { renewstate }
   {
-    The~state~\tl_to_str:n { \ #1 } \c_space_tl isn't~set~up~yet.~You~need~to~
-    use~\token_to_str:N \setnewstate \c_space_tl to~create~it.
+    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.
   }
 
 % --------------------------------------------------------------------------- %
@@ -234,26 +228,65 @@
 
 % --------------------------------------------------------------------------- %
 % circled charge signs
-\cs_new_nopar:Npn \chemmacros_fplus_aux:
-  {
-    \raise.1ex\hbox{\scalebox{.65}{\textcircled{\lower.1ex\hbox{$+$}}}}
-  }
+% Definition inspired by chemstyle's definition of \standarsstate
+% \cs_new_nopar:Npn \chemmacros_fplus_aux:
+%   {
+%     \raise.1ex\hbox{\scalebox{.65}{\textcircled{\lower.1ex\hbox{$+$}}}}
+%   }
+% \cs_new_nopar:Npn \chemmacros_fplus:
+%   {
+%     \mode_if_math:TF
+%       { \text { \chemmacros_fplus_aux: } }
+%       { \chemmacros_fplus_aux: }
+%   }
+
 \cs_new_nopar:Npn \chemmacros_fplus:
-  {
-    \mode_if_math:TF
-      { \text { \chemmacros_fplus_aux: } }
-      { \chemmacros_fplus_aux: }
+  { \ensuremath { \chemmacros_fplus_aux_i: } }
+\cs_new_nopar:Npn \chemmacros_fplus_aux_i:
+  { \mathpalette \chemmacros_fplus_aux_ii: \bigcirc }
+\cs_new_nopar:Npn \chemmacros_fplus_aux_ii: #1#2
+  {
+    \ooalign
+      {
+        \tex_hfil:D
+        $#1+$
+        \tex_hfil:D
+        \tex_cr:D
+        \tex_hfil:D
+        $#1#2$
+        \tex_hfil:D
+        \tex_cr:D
+      }
   }
 
-\cs_new_nopar:Npn \chemmacros_fminus_aux:
-  {
-    \raise.1ex\hbox{\scalebox{.65}{\textcircled{\lower.1ex\hbox{$-$}}}}
-  }
+% \cs_new_nopar:Npn \chemmacros_fminus_aux:
+%   {
+%     \raise.1ex\hbox{\scalebox{.65}{\textcircled{\lower.1ex\hbox{$-$}}}}
+%   }
+% \cs_new_nopar:Npn \chemmacros_fminus:
+%   {
+%     \mode_if_math:TF
+%       { \text { \chemmacros_fminus_aux: } }
+%       { \chemmacros_fminus_aux: }
+%   }
+
 \cs_new_nopar:Npn \chemmacros_fminus:
-  {
-    \mode_if_math:TF
-      { \text { \chemmacros_fminus_aux: } }
-      { \chemmacros_fminus_aux: }
+  { \ensuremath { \chemmacros_fminus_aux_i: } }
+\cs_new_nopar:Npn \chemmacros_fminus_aux_i:
+  { \mathpalette \chemmacros_fminus_aux_aux_ii: \bigcirc }
+\cs_new_nopar:Npn \chemmacros_fminus_aux_aux_ii: #1#2
+  {
+    \ooalign
+      {
+        \tex_hfil:D
+        $#1-$
+        \tex_hfil:D
+        \tex_cr:D
+        \tex_hfil:D
+        $#1#2$
+        \tex_hfil:D
+        \tex_cr:D
+      }
   }
 
 % use directly:
@@ -419,6 +452,10 @@
   { \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
 \cs_new_nopar:Npn \fscrp
   { \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
+\cs_new_nopar:Npn \fsscrm
+  { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
+\cs_new_nopar:Npn \fsscrp
+  { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
 
 % --------------------------------------------------------------------------- %
 % ions, molecules
@@ -431,11 +468,63 @@
   { \chemmacros_atom:n { H3O } \pch \chemmacros_xspace: }
 \cs_new_nopar:Npn \water
   { \chemmacros_atom:n { H2O } \chemmacros_xspace: }
-\cs_new_nopar:Npn \Nu
-  { \chemmacros_atom:n { Nu } \mch \chemmacros_xspace: }
+
+\NewDocumentCommand \Nu { o }
+  {
+    \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+    \bool_if:NTF \l_chemmacros_particle_elpair_bool
+      { \chemmacros_elpair:n { Nu } }
+      { \chemmacros_atom:n { Nu } }
+    \mch \chemmacros_xspace:
+  }
+
 \cs_new_nopar:Npn \El
   { \chemmacros_atom:n { E } \pch \chemmacros_xspace: }
 
+\NewDocumentCommand \ba { o }
+  {
+    \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+    \bool_if:NTF \l_chemmacros_particle_elpair_bool
+      { \chemmacros_elpair:n { ba } }
+      { \chemmacros_atom:n { ba } }
+    \mch \chemmacros_xspace:
+  }
+
+\cs_new_nopar:Npn \chemmacros_elpair:n #1
+  {
+    \bool_if:NTF \l_chemmacros_chemfig_bool
+      {
+        \bool_if:NTF \l_chemmacros_elpair_dots_bool
+          { \Lewis { 0: , #1 } }
+          { \Lewis { 0 , #1 } }
+      }
+      {
+        \msg_warning:nnx { chemmacros } { chemfig } { #1 }
+        \chemmacros_atom:n { #1 }
+      }
+  }
+
+\bool_new:N \l_chemmacros_particle_elpair_bool
+\bool_new:N \l_chemmacros_elpair_dots_bool
+
+\keys_define:nn { chemmacros / particle }
+  {
+    elpair         .choice: ,
+    elpair / false .code:n    =
+      { \bool_set_false:N \l_chemmacros_particle_elpair_bool } ,
+    elpair / dots  .code:n    =
+      {
+        \bool_set_true:N \l_chemmacros_particle_elpair_bool
+        \bool_set_true:N \l_chemmacros_elpair_dots_bool
+      } ,
+    elpair / dash  .code:n    =
+      {
+        \bool_set_true:N \l_chemmacros_particle_elpair_bool
+        \bool_set_false:N \l_chemmacros_elpair_dots_bool
+      } ,
+    elpair         .default:n = dots
+  }
+
 % --------------------------------------------------------------------------- %
 % stereo descriptors and sim.
 % Cahn-Ingold-Prelog
@@ -1373,34 +1462,27 @@
 % --------------------------------------------------------------------------- %
 % thermodynamics et.al.
 % \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
-% \AtBeginDocument
-%   {
-    \cs_if_exist:NF \standardstate
+\cs_if_exist:NF \standardstate
+  {
+    \cs_new_nopar:Npn \standardstate
+      { \ensuremath { \chemmacros_standardstate: } }
+    \cs_new_nopar:Npn \chemmacros_standardstate:
+      { \mathpalette \chemmacros_standardstate_aux: \circ }
+    \cs_new_nopar:Npn \chemmacros_standardstate_aux: #1#2
       {
-        \cs_new_nopar:Npn \standardstate
+        \ooalign
           {
-            \ensuremath { \chemmacros_standardstate: }
-          }
-        \cs_new_nopar:Npn \chemmacros_standardstate:
-          {
-            \mathpalette \chemmacros_standardstate_aux: \circ
-          }
-        \cs_new_nopar:Npn \chemmacros_standardstate_aux: #1#2
-          {
-            \ooalign
-              {
-                \tex_hfil:D
-                $#1-$
-                \tex_hfil:D
-                \tex_cr:D
-                \tex_hfil:D
-                $#1#2$
-                \tex_hfil:D
-                \tex_cr:D
-              }
+            \tex_hfil:D
+            $#1-$
+            \tex_hfil:D
+            \tex_cr:D
+            \tex_hfil:D
+            $#1#2$
+            \tex_hfil:D
+            \tex_cr:D
           }
       }
-%   }
+  }
 
 % --------------------------------------------------------------------------- %
 % \State
@@ -2324,28 +2406,31 @@
 
 % --------------------------------------------------------------------------- %
 Version history
-2011/05/15 version 1.0 - CTAN release
-2011/06/22 version 1.1 - "LaTeXified" whole package for safer usage
-                       - less user work required (like loading package after
-                         another)
-                       - more particle macros
-                       - latin phrases
-                       - extra units
-                       - acid/base commands
-                       - \mech
-                       - \NMR
-                       - \mhName, \setmhName, \newreaction, phases
-                       - \renewstate, \setstatesubscript
-                       - improved orbitals
-                       - simpler package options, option german, bpchem
-                       - bug fixes
-2011/10/28 version 2.0 - rewritten in expl3
-                       - customization via \chemsetup
-                       - 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
+2011/05/15 version 1.0  - CTAN release
+2011/06/22 version 1.1  - "LaTeXified" whole package for safer usage
+                        - less user work required (like loading package after
+                          another)
+                        - more particle macros
+                        - latin phrases
+                        - extra units
+                        - acid/base commands
+                        - \mech
+                        - \NMR
+                        - \mhName, \setmhName, \newreaction, phases
+                        - \renewstate, \setstatesubscript
+                        - improved orbitals
+                        - simpler package options, option german, bpchem
+                        - bug fixes
+2011/10/28 version 2.0  - rewritten in expl3
+                        - customization via \chemsetup
+                        - 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
+2011/11/03 version 2.0a - minor bug fixes
+                        - new feature for \Nu
+                        - new command \ba
 % --------------------------------------------------------------------------- %
\ No newline at end of file