summaryrefslogtreecommitdiff
path: root/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
blob: dcf361df4069acd8c4c11457243cc870e74f1c76 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% ------------------------------------------------------------------------------------- %
% - chemmacros - chemmacros.sty ------------------------------------------------------- %
% - a collection of macros to make typesetting chemistry documents more convenient ---- %
% ------------------------------------------------------------------------------------- %
% - Clemens Niederberger -------------------------------------------------------------- %
% - 2011/06/22 ------------------------------------------------------------------------ %
% ------------------------------------------------------------------------------------- %
% - http://www.mychemistry.eu/ -------------------------------------------------------- %
% - contact@mychemistry.eu ------------------------------------------------------------ %
% ------------------------------------------------------------------------------------- %
% - If you have any ideas, questions, suggestions or bugs to report, please feel free - %
% - to contact me. -------------------------------------------------------------------- %
% ------------------------------------------------------------------------------------- %
% - Copyright 2011 Clemens Niederberger                                               - %
% -                                                                                   - %
% - This work may be distributed and/or modified under the                            - %
% - conditions of the LaTeX Project Public License, either version 1.3                - %
% - of this license or (at your option) any later version.                            - %
% - The latest version of this license is in                                          - %
% -   http://www.latex-project.org/lppl.txt                                           - %
% - and version 1.3 or later is part of all distributions of LaTeX                    - %
% - version 2005/12/01 or later.                                                      - %
% -                                                                                   - %
% - This work has the LPPL maintenance status `maintained'.                           - %
% -                                                                                   - %
% - The Current Maintainer of this work is Clemens Niederberger.                      - %
% -                                                                                   - %
% - This work consists of the files chemmacros.sty, chemmacros_doc_de.tex,            - %
% - chemmacros_doc_de.tex, README                                                     - %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\newcommand*\CM@version{1.1}%
\newcommand*\CM@date{2011/06/22}%
\newcommand*\CM@name{chemmacros}%
\NeedsTeXFormat{LaTeX2e}[2009/09/24]%
\ProvidesPackage{chemmacros}[2011/06/22 v1.1 chemistry macros]%
\RequirePackage{amsmath,tikz,xparse,ifthen,siunitx}%
\usetikzlibrary{calc}%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - ifs ------------------------------------------------------------------------------- %
\newif\if@CM@circled\@CM@circledfalse%
\newif\if@CM@german\@CM@germanfalse%
\newif\if@CM@xspace\@CM@xspacefalse%
\newif\if@CM@mhchemloaded\@CM@mhchemloadedfalse%
\newif\if@CM@chemstyleloaded\@CM@chemstyleloadedfalse%
\newif\if@CM@bpchemloaded\@CM@bpchemloadedfalse%
\newif\if@CM@bpchem\@CM@bpchemfalse%
\newif\if@CM@mychemistryloaded\@CM@mychemistryloadedfalse%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - package options ------------------------------------------------------------------- %
% circled:
\DeclareOption{circled}{%
  \@CM@circledtrue%
}

% xspace:
\newcommand*\CM@xspace{}
\DeclareOption{xspace}{%
  \@CM@xspacetrue%
}

% german:
\DeclareOption{german}{%
  \@CM@germantrue%
}

% bpchem:
\DeclareOption{bpchem}{
  \@CM@bpchemtrue
}

% unknown options:
\DeclareOption*{%
  \PackageWarning{chemmacros}{Unknown option `\CurrentOption'}%
}
\ProcessOptions\relax

\if@CM@bpchem
  \RequirePackage{bpchem}
\fi

\if@CM@xspace
  \RequirePackage{xspace}%
  \let\CM@xspace\xspace%
\fi

\AtBeginDocument{%
  \@ifpackageloaded{mhchem}{\@CM@mhchemloadedtrue}{\@CM@mhchemloadedfalse}
  \@ifpackageloaded{chemstyle}{\@CM@chemstyleloadedtrue}{\@CM@chemstyleloadedfalse}
  \@ifpackageloaded{bpchem}{\@CM@bpchemloadedtrue}{\@CM@bpchemloadedfalse}
  \@ifpackageloaded{mychemistry}{\@CM@mychemistryloadedtrue}{\@CM@mychemistryloadedfalse}

  \if@CM@mhchemloaded
    \newcommand*\CM@atom[1]{\cf{#1}}%
  \else
    \newcommand*\CM@atom[1]{\mbox{#1}}%
  \fi

  \if@CM@circled
    \let\CM@plus\oplus
    \let\CM@minus\ominus
  \else
    \newcommand*\CM@plus{+}%
    \newcommand*\CM@minus{-}%
  \fi
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - tools ----------------------------------------------------------------------------- %
% Test if #2 is part of #1
% (the macro is a copy of chemfig's \CF@if@instr by Christian Tellechea)
\newcommand*\CM@ifinstr[2]{%
  \def\CM@ifinstr@i##1#2##2\@nil{\ifx\@empty##2\@empty\expandafter\@secondoftwo\else\expandafter\@firstoftwo\fi}%
  \CM@ifinstr@i#1#2\@nil%
}

% split at comma, save part before in #3, save part after in \CM@RemainStr
% (the macro is a copy of chemfig's \CF@analyze@movearg by Christian Tellechea)
\def\CM@split#1,#2\@nil#3{%
  \def#3{#1}\def\CM@RemainStr{#2}%
}

% Optional Argument Analysis ---------------------------------------------------------- %
\newcounter{CM@tmp@cnt}
\setcounter{CM@tmp@cnt}{0}
\newcounter{CM@splitting@cnt}
% empty \CM@arg@<num>
\newcommand*\CM@ClearArgs[1]{%
  \whiledo{\value{CM@tmp@cnt}<#1}{%
    \stepcounter{CM@tmp@cnt}%
    \expandafter\let\csname CM@arg@\roman{CM@tmp@cnt}\endcsname\@empty%
  }%
  \setcounter{CM@tmp@cnt}{0}%
}
% split a list separated by commas into \CM@arg@<num>, number of arguments chosen by #2
\newcommand*\CM@splitting[2]{%
  \CM@ClearArgs{#2}%
  \setcounter{CM@splitting@cnt}{#2-1}%
  \def\CM@RemainStr{#1}%
  \whiledo{\value{CM@tmp@cnt}<\value{CM@splitting@cnt}}{%
    \expandafter\CM@ifinstr\expandafter{\CM@RemainStr}{,}{%
      \stepcounter{CM@tmp@cnt}%
      \expandafter\CM@split\CM@RemainStr\@nil\CM@tmp@name%
      \expandafter\let\csname CM@arg@\roman{CM@tmp@cnt}\endcsname\CM@tmp@name%
    }{%
      \stepcounter{CM@tmp@cnt}%
      \expandafter\let\csname CM@arg@\roman{CM@tmp@cnt}\endcsname\CM@RemainStr%
      \let\CM@RemainStr\@empty%
      \setcounter{CM@tmp@cnt}{\value{CM@splitting@cnt}}%
    }%
  }%
  \stepcounter{CM@tmp@cnt}%
  \expandafter\let\csname CM@arg@\roman{CM@tmp@cnt}\endcsname\CM@RemainStr%
  \setcounter{CM@tmp@cnt}{0}%
}

% check commands for equality --------------------------------------------------------- %
\newcommand*\CM@compareCs[2]{%
  \expandafter\let\expandafter\CM@cs@one\csname#1\endcsname%
  \expandafter\let\expandafter\CM@cs@two\csname#2\endcsname%
  \ifx\CM@cs@one\CM@cs@two\expandafter\@firstoftwo\else\expandafter\@secondoftwo\fi
}

% check strings for equality ---------------------------------------------------------- %
\newcommand*\CM@compareStr[2]{%
  \edef\CM@cs@one{#1}%
  \edef\CM@cs@two{#2}%
  \ifx\CM@cs@one\CM@cs@two\expandafter\@firstoftwo\else\expandafter\@secondoftwo\fi
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - particles, charges ---------------------------------------------------------------- %
% electron
\newcommand*\el{\ensuremath{e^\CM@minus}\CM@xspace}
% proton
\newcommand*\prt{\ensuremath{p^\CM@plus}\CM@xspace}
% charges
\newcommand*\mch[1][]{\ensuremath{{}^{#1\CM@minus}}}
\newcommand*\pch[1][]{\ensuremath{{}^{#1\CM@plus}}}
\newcommand*\delm{\mbox{\tiny$\delta\CM@minus$}\CM@xspace}
\newcommand*\delp{\mbox{\tiny$\delta\CM@plus$}\CM@xspace}
\newcommand*\scrm{\ensuremath{\scriptstyle\CM@minus}}
\newcommand*\scrp{\ensuremath{\scriptstyle\CM@plus}}
% neutron
\newcommand*\ntr{\ensuremath{n^0}\CM@xspace}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - stereo descriptors and sim. ------------------------------------------------------- %
% Cahn-Ingold-Prelog
\newcommand*\Rcip{\textit{(R)}}
\newcommand*\Scip{\textit{(S)}}
\newcommand*\cip[1]{\textit{(#1)}}
\newcommand*\Sconf[1][S]{\tikz[baseline=(a.base),text height=1.5ex,text depth=.25ex]{\draw  node(a) {#1};\draw[->,thick,rotate=90] ($(a.center)+(20:.8em)$) arc (20:340:.8em);}}
\newcommand*\Rconf[1][R]{\tikz[baseline=(a.base),text height=1.5ex,text depth=.25ex]{\draw  node(a) {#1};\draw[<-,thick,rotate=90] ($(a.center)+(20:.8em)$) arc (20:340:.8em);}}
% E(ntgegen)/Z(usammen)
\newcommand*\E{\textit{(E)}}
\newcommand*\Z{\textit{(Z)}}
\AtBeginDocument{\if@CM@bpchemloaded
  \renewcommand*\cis{\textit{cis}\CM@xspace}
  \renewcommand*\trans{\textit{trans}\CM@xspace}
 \else
  \newcommand*\cis{\textit{cis}\CM@xspace}
  \newcommand*\trans{\textit{trans}\CM@xspace}
\fi}
\newcommand*\tert{\textit{tert}\CM@xspace}
% Fischer
\newcommand*\Dfi{\textsc{d}}
\newcommand*\Lfi{\textsc{l}}
% ortho/meta/para
\newcommand*\ortho{\textsl{o}}
\newcommand*\meta{\textsl{m}}
\newcommand*\para{\textsl{p}}

% latin phrases
\AtBeginDocument{\if@CM@chemstyleloaded
  \newcommand*\insitu{\latin{in situ}\CM@xspace}
  \newcommand*\abinitio{\latin{ab initio}\CM@xspace}
\else
  \newcommand*\insitu{\textit{in situ}\CM@xspace}
  \newcommand*\abinitio{\textit{ab initio}\CM@xspace}
\fi}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - ions, molecules ------------------------------------------------------------------- %
% Proton, Hydroxide, Hydronium/Oxonium, water, nucleophile, electrophile
\newcommand*\Hpl{\CM@atom{H\pch}\CM@xspace}
\newcommand*\Hyd{\CM@atom{OH\mch}\CM@xspace}
\newcommand*\HtO{\CM@atom{H$_3$O\pch}\CM@xspace}
\newcommand*\water{\CM@atom{H$_2$O}\CM@xspace}
\newcommand*\Nu{\CM@atom{Nu\mch}\CM@xspace}
\newcommand*\El{\CM@atom{E\pch}\CM@xspace}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - acid/base ------------------------------------------------------------------------- %
\newcommand*\pH{\mbox{\textsl{p}H}\CM@xspace}
\newcommand*\pOH{\mbox{\textsl{p}OH}\CM@xspace}
\newcommand*\pKa[1][]{\mbox{\textsl{p}$K_\mathrm{\if@CM@german S\else A\fi#1}$}\CM@xspace}
\newcommand*\pKb[1][]{\mbox{\textsl{p}$K_\mathrm{B#1}$}\CM@xspace}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - substituents ---------------------------------------------------------------------- %
% \R[<sign>]{<subscript>}
\newcommand*\R[2][]{\CM@atom{R$_{\mathrm{#2}}^{\ifx#1+\CM@plus\else\ifx#1-\CM@minus\fi\fi}$}}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - units ----------------------------------------------------------------------------- %
\DeclareSIUnit{\atm}{atm}
\DeclareSIUnit{\atmosphere}{atm}
\DeclareSIUnit{\calory}{cal}
\DeclareSIUnit{\cal}{cal}
\AtBeginDocument{\if@CM@chemstyleloaded\else
  \DeclareSIUnit{\cmc}{\cubic\centi\metre}
  \DeclareSIUnit{\molar}{\mole\per\cubic\deci\metre}
  \DeclareSIUnit{\Molar}{\textsc{m}}
\fi}
\DeclareSIUnit{\moLar}{\mole\per\liter}
\DeclareSIUnit{\MolMass}{\gram\per\mole}
\DeclareSIUnit{\normal}{\textsc{n}}
\DeclareSIUnit{\torr}{torr}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - reaction mechanisms --------------------------------------------------------------- %
% \mech[<type>]
% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
%        - eliminations:  e, e1, e2, cb
\newcommand*\CM@Substitution[1][]{%
  \CM@compareStr{#1}{se}{\def\CM@subst@mol{_\mathrm{E}}\let\CM@subst@ar\@empty}{%
    \CM@compareStr{#1}{1e}{\def\CM@subst@mol{_\mathrm{E}1}\let\CM@subst@ar\@empty}{%
      \CM@compareStr{#1}{2e}{\def\CM@subst@mol{_\mathrm{E}2}\let\CM@subst@ar\@empty}{%
        \CM@compareStr{#1}{ar}{\def\CM@subst@mol{_\mathrm{E}}\def\CM@subst@ar{Ar-}}{%
          \def\CM@subst@mol{_\mathrm{N}#1}\let\CM@subst@ar\@empty}}}}%
  \CM@atom{\mbox{\CM@subst@ar S}$\CM@subst@mol$}\CM@xspace%
}
\newcommand*\CM@Elimination[1][]{%
  \CM@compareStr{#1}{cb}{\def\CM@elim@mol{1_\mathrm{cb}}}{\def\CM@elim@mol{#1}}%
  \CM@atom{E$\CM@elim@mol$}\CM@xspace%
}
\newcommand*\mech[1][]{%
  \CM@compareStr{#1}{se}{\def\CM@mech@type{S}\def\CM@mech@mol{_\mathrm{E}}\let\CM@mech@ar\@empty}{%
    \CM@compareStr{#1}{1e}{\def\CM@mech@type{S}\def\CM@mech@mol{_\mathrm{E}1}\let\CM@mech@ar\@empty}{%
      \CM@compareStr{#1}{2e}{\def\CM@mech@type{S}\def\CM@mech@mol{_\mathrm{E}2}\let\CM@mech@ar\@empty}{%
        \CM@compareStr{#1}{ar}{\def\CM@mech@type{S}\def\CM@mech@mol{_\mathrm{E}}\def\CM@mech@ar{Ar-}}{%
          \CM@compareStr{#1}{e}{\def\CM@mech@type{E}\def\CM@mech@mol{}\let\CM@mech@ar\@empty}{%
            \CM@compareStr{#1}{e1}{\def\CM@mech@type{E}\def\CM@mech@mol{1}\let\CM@mech@ar\@empty}{%
              \CM@compareStr{#1}{e2}{\def\CM@mech@type{E}\def\CM@mech@mol{2}\let\CM@mech@ar\@empty}{%
                \CM@compareStr{#1}{cb}{\def\CM@mech@type{E}\def\CM@mech@mol{1_\mathrm{cb}}\let\CM@mech@ar\@empty}{%
                  \def\CM@mech@type{S}\def\CM@mech@mol{_\mathrm{N}#1}\let\CM@mech@ar\@empty}}}}}}}}%
  \CM@atom{\mbox{\CM@mech@ar\CM@mech@type}$\CM@mech@mol$}\CM@xspace%
}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - oxidation numbers ----------------------------------------------------------------- %
% \ox{<number>,<atom>}
\newcommand*\CM@ox@sign[1]{%
 \ifx -#1{$-$}% TODO: bad method here, do you see what happens if #1 is more than 1 token??? Use \@car to avoid the bug!
 \else \ifx +#1{$+$}% TODO: bad method here, do you see what happens if #1 is more than 1 token??? Use \@car to avoid the bug!
 \else #1%
 \fi\fi%
}
% I don't quite understand the problem: that macro is used ONLY in \ox (lines 286-291) where no other input than arabic or (more often) roman numbers with a sign make any sense at all (chemically speaking*). In these cases everything happens as it is supposed to: the signs are changed into the math ones but the letters/numbers stay as they are. I must confess I didn't test senseless cases...
%* And I would like to think that users who use a macro for oxidation numbers know what oxidation numbers are
\DeclareRobustCommand\ox[1]{% needs to be robust in order to be used in mhchem's \ce macro
  \CM@splitting{#1}{2}%
  \CM@compareCs{CM@arg@i}{@empty}{\PackageError{chemmacros}{\string\ox: oxidation number missing}{}}{}%
  \CM@compareCs{CM@arg@ii}{@empty}{\PackageError{chemmacros}{\string\ox: atom missing}{}}{}%
  \ensuremath{\overset{\mbox{\tiny\expandafter\CM@ox@sign\CM@arg@i}}{\expandafter\CM@atom\expandafter{\CM@arg@ii}}}%
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - oxidation arrows ------------------------------------------------------------------ %
% place and name nodes:
% \OX{<name>,<atom>}
\DeclareRobustCommand*\OX[1]{% needs to be robust in order to be used in mhchem's \ce macro
  \CM@splitting{#1}{2}%
  \CM@compareCs{CM@arg@i}{@empty}{\PackageError{chemmacros}{\string\OX: node name missing}{}}{}%
  \CM@compareCs{CM@arg@i}{@empty}{\PackageError{chemmacros}{\string\OX: atom missing}{}}{}%
  \tikz[baseline=(\CM@arg@i.base),remember picture]{\node[inner sep=0](\CM@arg@i){\expandafter\CM@atom\expandafter{\CM@arg@ii}};}%
}

% connect nodes with "redox"-line
% \redox(<name1>,<name2>)[<tikz>][<dim>]{<text>}
\newcommand*\CM@redox@dist{.6em}
\newcommand*\setredoxdist[1]{\ifx\@empty#1\@empty\renewcommand*\CM@redox@dist{.6em}\else\renewcommand*\CM@redox@dist{#1}\fi}
\NewDocumentCommand\redox{d()oom}{%
  \IfNoValueTF{#1}{%
    \PackageError{chemmacros}{\string\redox: You need to specify coordinates}{}
  }{%
    \CM@splitting{#1}{2}%
    \let\CM@redox@begin\CM@arg@i%
    \let\CM@redox@end\CM@arg@ii%
  }
  \IfNoValueTF{#2}{\def\CM@redox@tikz{}}{\def\CM@redox@tikz{#2}}
  \IfNoValueTF{#3}{%
    \def\CM@redox@shift{1}%
    \def\CM@redox@anchor{above}%
    \def\CM@redox@side{north}%
    \def\CM@redox@sep{.2em}%
  }{%
    \pgfmathparse{#3<0}% TODO : You should learn to test if an integer is less than 0: \ifnum#1<\z@
% #3 is not necessarily an integer. It is more likely real; if you know a way to test if '-.5' is less than 0 that's easier than \pgfmathparse, please let me know.
    \ifnum\pgfmathresult=1 %
      \def\CM@redox@anchor{below}\def\CM@redox@side{south}\def\CM@redox@sep{-.2em}%
    \else%
      \def\CM@redox@anchor{above}\def\CM@redox@side{north}\def\CM@redox@sep{.2em}%
    \fi%
    \def\CM@redox@shift{#3}%
  }
  \tikz[remember picture,overlay]{\expandafter\draw\expandafter[\CM@redox@tikz] ($(\CM@redox@begin.\CM@redox@side)+(0,\CM@redox@sep)$) -- ++(0,\CM@redox@shift*\CM@redox@dist) -| node[pos=.25,\CM@redox@anchor]{#4} ($(\CM@redox@end.\CM@redox@side)+(0,\CM@redox@sep)$);}%
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - spectroscopy ---------------------------------------------------------------------- %
% \NMR(<num>,<elem>)[<num>,<unit>]{<solvent>} ALL arguments are optional
% \NMR* same but without ": $\delta$" at end
\AtBeginDocument{
 \NewDocumentCommand\NMR{sG{1,H}d()o}{%
  \IfBooleanTF{#1}{\let\CM@nmr@delta\@empty}{\ifmmode\def\CM@nmr@delta{\mbox{: }\delta}\else\def\CM@nmr@delta{: $\delta$}\fi}%
  \CM@splitting{#2}{2}%
  \let\CM@nmr@istp\CM@arg@i
  \let\CM@nmr@elem\CM@arg@ii
  \IfNoValueTF{#3}{%
    \let\CM@nmr@spec\@empty
    \let\CM@nmr@freq\@empty
  }{%
    \let\CM@nmr@spec\relax
    \CM@splitting{#3}{2}%
    \CM@compareCs{CM@arg@ii}{@empty}{\def\CM@nmr@unit{\mega\hertz}}{\def\CM@nmr@unit{\CM@arg@ii}}%
    \def\CM@nmr@freq{\expandafter\SI\expandafter{\CM@arg@i}{\CM@nmr@unit}}%
  }%
  \IfNoValueTF{#4}{%
    \let\CM@nmr@lm\@empty
    \let\CM@nmr@comma\@empty
  }{%
    \let\CM@nmr@spec\relax
    \def\CM@nmr@lm{\CM@atom{#4}}%
    \CM@compareCs{CM@nmr@freq}{@empty}{\let\CM@nmr@comma\@empty}{\def\CM@nmr@comma{,\ifmmode\medspace\else\hspace{\smallskipamount}\fi}}%
  }%
  \CM@compareCs{CM@nmr@spec}{@empty}{}{%
    \def\CM@nmr@spec{\hspace{\smallskipamount}(\CM@nmr@freq\CM@nmr@comma\CM@nmr@lm)}%
  }%
  \if@CM@bpchem
    \ifmmode
      \expandafter\text\expandafter{\IUPAC{\^{\CM@nmr@istp}\CM@nmr@elem-NMR}\CM@nmr@spec}\CM@nmr@delta
    \else
      \IUPAC{\^{\CM@nmr@istp}\CM@nmr@elem-NMR}\CM@nmr@spec\CM@nmr@delta\CM@xspace
    \fi
  \else
    \ifmmode
      ^{\CM@nmr@istp}\expandafter\CM@atom\expandafter{\CM@nmr@elem}\mbox{-}\text{NMR}\CM@nmr@spec\CM@nmr@delta
    \else
      $^{\CM@nmr@istp}$\expandafter\CM@atom\expandafter{\CM@nmr@elem}-NMR\CM@nmr@spec\CM@nmr@delta\CM@xspace
    \fi
  \fi
 }
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - for use with mhchem --------------------------------------------------------------- %
\AtBeginDocument{\if@CM@mhchemloaded
% placing text below atom/molecule
  \newcommand*\CM@mhName@textattr@default{\centering\tiny}%
% \setmhName{<commands>}
  \newcommand*\setmhName[1]{%
    \ifx\@empty#1\@empty
      \renewcommand*\CM@mhName@textattr@default{\centering\tiny}%
    \else
      \renewcommand*\CM@mhName@textattr@default{#1}%
    \fi
  }
% \mhName[<width>][<textattr>]{<formula>}{<text>}
  \newlength{\CM@mhName@boxlength}%
  \NewDocumentCommand\mhName{oomm}{%
    \IfNoValueTF{#1}{%
      \settowidth{\CM@mhName@boxlength}{#3}%
    }{%
      \ifx\@empty#1\@empty
        \settowidth{\CM@mhName@boxlength}{#3}%
      \else
        \setlength{\CM@mhName@boxlength}{#1}%
      \fi
    }%
    \IfNoValueTF{#2}{%
      \let\CM@mhName@textattr\CM@mhName@textattr@default
    }{%
      \def\CM@mhName@textattr{#2}
    }
    \def\CM@mhName@formula{#3}
    \ensuremath{\underset{\parbox{\CM@mhName@boxlength}{\CM@mhName@textattr#4}}{\expandafter\ce\expandafter{\CM@mhName@formula}}}%
  }
% reaction environments for mhchem
  \RequirePackage{mathtools,environ}
  \newtagform{CMreaction}{\{}{\}}
  \newcounter{save@reaction}%
  \newcounter{reaction}%
  \newcommand*\CM@AtBeginReaction{\setcounter{save@reaction}{\value{equation}}\setcounter{equation}{\value{reaction}}\usetagform{CMreaction}}%
  \newcommand*\CM@AtEndReaction{\setcounter{reaction}{\value{equation}}\setcounter{equation}{\value{save@reaction}}\usetagform{default}}%
% \newreaction*+{<name>}{<type>}
% * and + are optional
  \NewDocumentCommand\newreaction{st+mm}{%
    \@ifundefined{#3}{%
      \IfBooleanTF{#2}{%
        \NewEnviron{#3}[1]{\CM@AtBeginReaction\begin{#4}{##1}\expandafter\cee\expandafter{\BODY}\end{#4}\CM@AtEndReaction}
        \IfBooleanTF{#1}{%
          \NewEnviron{#3*}[1]{\begin{#4*}{##1}\expandafter\cee\expandafter{\BODY}\end{#4*}}%
        }{}%
      }{%
        \NewEnviron{#3}{\CM@AtBeginReaction\begin{#4}\expandafter\cee\expandafter{\BODY}\end{#4}\CM@AtEndReaction}
        \IfBooleanTF{#1}{%
          \NewEnviron{#3*}{\begin{#4*}\expandafter\cee\expandafter{\BODY}\end{#4*}}%
        }{}%
      }%
    }{\PackageError{chemmacros}{The environment/command #3 is already defined}{}}%
  }
% predefined:
  \newreaction*{reaction}{equation}%
  \newreaction*{reactions}{align}%
\fi}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - phases ---------------------------------------------------------------------------- %
\newcommand*\solid[1][]{\ensuremath{_\mathrm{(\ifx\@empty#1\@empty\if@CM@german f\else s\fi\else#1\fi)}}}
\newcommand*\gas{\ensuremath{_\mathrm{(g)}}}
\newcommand*\liquid[1][]{\ensuremath{_\mathrm{(\ifx\@empty#1\@empty\if@CM@german f\/l\else l\fi\else#1\fi)}}}
\newcommand*\aq{\ensuremath{_\mathrm{(aq)}}}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - transition state symbol ----------------------------------------------------------- %
\AtBeginDocument{%
\newcommand*\CM@transition@state@symbol{\tikz[inner sep=0,outer sep=0,minimum size=0]{%
  \draw(0,0)--node[pos=.3333](@TSx){}node[pos=.6667](@TSy){}(0,.6em);%
  \draw(@TSx)++(-.3em,0)--++(.6em,0);%
  \draw(@TSy)++(-.3em,0)--++(.6em,0);}%
}
% make sure symbol scales correctly:
\if@CM@mychemistryloaded
  \renewcommand*\transitionstatesymbol{\ifmmode\text{\CM@transition@state@symbol}\else\CM@transition@state@symbol\fi}
\else
  \newcommand*\transitionstatesymbol{\ifmmode\text{\CM@transition@state@symbol}\else\CM@transition@state@symbol\fi}
\fi}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - thermodynamics et.al. ------------------------------------------------------------- %
\AtBeginDocument{\if@CM@chemstyleloaded\else\newcommand*\standardstate{\circ}\fi

% \setstatesubscript{right/left}
\newcommand*\CM@State@subscript{left}
\newcommand*\setstatesubscript[1]{%
  \renewcommand*\CM@State@subscript{\ifx\relax#1\relax left\else#1\fi}
}

% \State[<exp>,<Delta>,<subscript pos>]{<Symbol>}{<Index>}
% {<Index>} is an optional argument!
\NewDocumentCommand\State{omG{}}{%
  \IfNoValueTF{#1}{\CM@splitting{}{3}}{\CM@splitting{#1}{3}}%
  \ensuremath{%
    \CM@compareCs{CM@arg@iii}{@empty}{%
      \CM@compareStr{\CM@State@subscript}{right}{\let\CM@State@sub@left\@empty\def\CM@State@sub@right{_\mathrm{#3}}}{\let\CM@State@sub@right\@empty\def\CM@State@sub@left{_\mathrm{#3}}}%
    }{
      \CM@compareStr{\CM@arg@iii}{right}{\let\CM@State@sub@left\@empty\def\CM@State@sub@right{_\mathrm{#3}}}{%
        \CM@compareStr{\CM@arg@iii}{left}{\let\CM@State@sub@right\@empty\def\CM@State@sub@left{_\mathrm{#3}}}{%
          \PackageWarning{chemmacros}{\string\State: <subscript pos> can only have the values 'left' or 'right'}{}%
        }
      }%
    }%
    \CM@compareCs{CM@arg@ii}{@empty}{\Delta}{\CM@arg@ii}\CM@State@sub@left#2\CM@State@sub@right%
    \CM@compareCs{CM@arg@i}{@empty}{^{\standardstate}}{^{\CM@arg@i}}}%
}

% \setnewstate[<exp>,<Delta>,<subscript pos>]{<command>}{<letter>}{<unit>}
% \renewstate[<exp>,<Delta>,<subscript pos>]{<command>}{<letter>}{<unit>}
\newcommand*\CM@setnewstate[4][]{%
  \CM@splitting{#1}{3}% [<exp>,<Delta>,<subscript pos>]
  \CM@compareCs{CM@arg@i}{@empty}{\expandafter\let\csname CM@#2@supscript\endcsname\standardstate}{\expandafter\let\csname CM@#2@supscript\endcsname\CM@arg@i}%
  \CM@compareCs{CM@arg@ii}{@empty}{\expandafter\let\csname CM@#2@delta\endcsname\Delta}{\expandafter\let\csname CM@#2@delta\endcsname\CM@arg@ii}
  \CM@compareCs{CM@arg@iii}{@empty}{\@namedef{CM@#2@right}{left}}{\expandafter\let\csname CM@#2@right\endcsname\CM@arg@iii}%
  \@namedef{#2}{\@ifnextchar[{\@nameuse{CM@#2@ii}}{\@nameuse{CM@#2@i}}}%
  \@namedef{CM@#2@i}##1{\ensuremath{\State[\@nameuse{CM@#2@supscript},\@nameuse{CM@#2@delta},\@nameuse{CM@#2@right}]{#3}{}=\SI{##1}{#4}}}%
  \@namedef{CM@#2@ii}[##1]##2{%
    \CM@splitting{##1}{4}% [<index>,<exp>,<unit>,<subscript pos>]
    \let\CM@State@index\CM@arg@i
    \CM@compareCs{CM@arg@ii}{@empty}{\def\CM@State@supscript{\@nameuse{CM@#2@supscript}}}{\let\CM@State@supscript\CM@arg@ii}%
    \CM@compareCs{CM@arg@iii}{@empty}{\def\CM@State@unit{#4}}{\let\CM@State@unit\CM@arg@iii}%
    \CM@compareCs{CM@arg@iv}{@empty}{\def\CM@State@right{\@nameuse{CM@#2@right}}}{\let\CM@State@right\CM@arg@iv}%
    \ensuremath{\State[\CM@State@supscript,\@nameuse{CM@#2@delta},\CM@State@right]{#3}{\CM@State@index} = \SI{##2}{\CM@State@unit}}%
  }% 
}
\newcommand*\setnewstate[4][]{%
  \@ifundefined{#2}{\CM@setnewstate[#1]{#2}{#3}{#4}}{\PackageError{chemmacros}{\string\setnewstate: state #2 is already defined}{}}%
}
\newcommand*\renewstate[4][]{%
  \@ifundefined{#2}{\PackageError{chemmacros}{\string\renewstate: state #2 is not defined}{}}{\CM@setnewstate[#1]{#2}{#3}{#4}}%
}
\setnewstate{Enthalpy}{H}{\kilo\joule\per\mole}%
\setnewstate[, ]{Entropy}{S}{\joule\per\kelvin\per\mole}%
\setnewstate{Gibbs}{G}{\kilo\joule\per\mole}%
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - p-orbitals ------------------------------------------------------------------------ %
\newcommand*\CM@porb[1][]{%
  \CM@splitting{#1}{3}%
  \CM@compareCs{CM@arg@i}{@empty}{\let\CM@orbital@height\CM@orb@height}{\def\CM@orbital@height{\CM@arg@i*\CM@orb@height}}%
  \CM@compareCs{CM@arg@ii}{@empty}{\def\CM@orb@color{black}}{\let\CM@orb@color\CM@arg@ii}%
  \CM@compareStr{\CM@orb@color}{white}{\def\CM@orb@color@draw{black}}{\let\CM@orb@color@draw\CM@orb@color}%
  \CM@compareCs{CM@arg@iii}{@empty}{\def\CM@orb@ang{0}}{\let\CM@orb@ang\CM@arg@iii}%
  \tikzpicture[overlay,rotate={\CM@orb@ang-90},opacity=.5,inner sep=0pt,outer sep=0pt,text height=0pt,text depth=0pt]%
   \pgfsetfillopacity{.5}%
   \CM@compareStr{\CM@orb@half}{false}{%
     \draw[draw=black] (0,0) .. controls ++(-.9*\CM@orbital@height,-1.5*\CM@orbital@height) and ++(.9*\CM@orbital@height,-1.5*\CM@orbital@height) .. (0,0);%
   }{}%
   \draw[draw=\CM@orb@color@draw,fill=\CM@orb@color] (0,0) .. controls ++(-.9*\CM@orbital@height,1.5*\CM@orbital@height) and ++(.9*\CM@orbital@height,1.5*\CM@orbital@height) .. (0,0);%
  \endtikzpicture%
}
% full orbital:
% \porb[<size factor>,<color>,<angle>]
\newcommand*\porb{\def\CM@orb@half{false}\CM@porb}%
% half of an orbital:
% \phorb[<size factor>,<color>,<angle>]
\newcommand*\phorb{\def\CM@orb@half{true}\CM@porb}%

% predefined orbitals:
\newcommand*\pzorb{\porb[,,90]}%
\newcommand*\pyorb{\porb[,,0]}%
\newcommand*\pxorb{\porb[,,-135]}%

% change orbital settings:
\newcommand*\CM@orb@height{1em}%
\newcommand*\setorbheight[1]{%
  \ifx\@empty#1\@empty
    \renewcommand*\CM@orb@height{1em}%
  \else
    \renewcommand*\CM@orb@height{#1}%
  \fi
}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% - Newman projections ---------------------------------------------------------------- %
% \newman[<angle>,<scale>,<tikz ring>][<tikz (front) nodes>][<tikz back nodes>]{<1>,<2>,<3>,<4>,<5>,<6>}
\NewDocumentCommand\newman{ooom}{%
  \IfNoValueTF{#1}{%
    \def\CM@newman@angle{0}%
    \def\CM@newman@scale{1}%
    \def\CM@newman@tikz@ring{}%
  }{%
    \CM@splitting{#1}{3}%
    \CM@compareCs{CM@arg@i}{@empty}{\def\CM@newman@angle{0}}{\let\CM@newman@angle\CM@arg@i}%
    \CM@compareCs{CM@arg@ii}{@empty}{\def\CM@newman@scale{1}}{\let\CM@newman@scale\CM@arg@ii}%
    \expandafter\def\expandafter\CM@newman@tikz@ring\expandafter{\CM@arg@iii}%
  }
  \IfNoValueTF{#2}{%
    \let\CM@newman@tikz@one\@empty%
  }{%
    \def\CM@newman@tikz@one{#2}%
  }
  \IfNoValueTF{#3}{%
    \let\CM@newman@tikz@two\CM@newman@tikz@one%
  }{%
    \def\CM@newman@tikz@two{#3}%
  }
  \CM@splitting{#4}{6}%
  \edef\CM@newman@tikz{scale=\CM@newman@scale,CMatomFront/.style={inner sep=0,outer sep=0,\CM@newman@tikz@one},CMatomBack/.style={inner sep=0,outer sep=0,\CM@newman@tikz@two}}
  \expandafter\tikz\expandafter[\CM@newman@tikz]{%
    \expandafter\draw\expandafter[\CM@newman@tikz@ring] (0,0) circle (.5);%
    \foreach\i in{30+\CM@newman@angle,150+\CM@newman@angle,270+\CM@newman@angle}{%
      \expandafter\draw\expandafter[\CM@newman@tikz@ring] (\i:0.5) --++(\i:.5);%
    }%
    \node[CMatomBack,anchor=-150+\CM@newman@angle] at (30+\CM@newman@angle:1.05) {\CM@arg@v};%
    \node[CMatomBack,anchor=-30+\CM@newman@angle] at (150+\CM@newman@angle:1.05) {\CM@arg@vi};%
    \node[CMatomBack,anchor=90+\CM@newman@angle] at (270+\CM@newman@angle:1.05) {\CM@arg@iv};%
    \foreach\i in{90,210,330}{%
      \expandafter\draw\expandafter[\CM@newman@tikz@ring] (0,0) --++(\i:1);%
    }%
    \node[CMatomFront,anchor=-90] at (90:1.05) {\CM@arg@i};%
    \node[CMatomFront,anchor=30] at (210:1.05) {\CM@arg@ii};%
    \node[CMatomFront,anchor=150] at (330:1.05) {\CM@arg@iii};%
  }%
}
\endinput
% - 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                                                      %