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
|
% see mathml, == \defineXMLdirective [mathml] \setupMMLappearance
% will be rewritten avoiding the mapper
\useXMLfilter[map]
\unprotect
\def\setupCMLappearance[#1]{\dodoubleargument\getparameters[@@CML#1]}
\defineXMLdirective [chemml] \setupCMLappearance
\defineXMLargument [chem] \doXMLchem
\defineXMLargument [ichem] \doXMLichem
\defineXMLargument [dchem] \doXMLdchem
\unexpanded\def\doXMLchem {\ifhmode\@EA\doXMLichem\else\@EA\doXMLdchem\fi}
\unexpanded\def\doXMLichem{\XMLremapdata[cml]{$\rm}{$}}
\unexpanded\def\doXMLdchem{\XMLremapdata[cml]{\dostartformula{}\rm}{\dostopformula}}
\startXMLmapping [cml]
\remapXMLsequence [molecule] [CPA] \doCMLmolecule
\remapXMLsequence [ion] [CPA] \doCMLion
\remapXMLsequence [atom] [CPA] \doCMLatom
\setupCMLappearance [ion] [\c!alternative=\v!a]
\let\CMLtopcaption\empty
\let\CMLbotcaption\empty
\def\someCMLtext#1%
{\ifx\CMLtopcaption\empty
\setbox0\null
\else
\setbox0\hbox{\txx\setstrut\strut\ignorespaces\CMLtopcaption\unskip}%
\fi
\setbox2\hbox{\ignorespaces\strut#1\unskip}%
\ifx\CMLbotcaption\empty
\setbox4\null
\else
\setbox4\hbox{\txx\setstrut\strut\ignorespaces\CMLbotcaption\unskip}%
\fi
\scratchdimen=\wd2\advance\scratchdimen-.5em
\ifdim\wd0>\scratchdimen
\setbox0\hbox spread .5em{\hss\box0\hss}%
\fi
\ifdim\wd4>\scratchdimen
\setbox4\hbox spread .5em{\hss\box4\hss}%
\fi
\setbox6=\vbox
{\offinterlineskip\halign{\hss##\hss\cr\copy0\cr\copy2\cr\copy4\cr}}%
\hbox{\lower\ht4\hbox{\lower\dp2\box6}}}
\def\CMLscript#1%
{$\scriptscriptstyle\ignorespaces#1\unskip$}
\def\doifnotXMLzero#1#2#3%
{\ifcase\XMLpar{#1}{#2}{0}\else#3{\XMLpar{#1}{#2}{0}}\fi}
\newcounter\currentCMLatom
\newcounter\nofCMLatoms
\def\doCMLmolecule#1#2%
{\resetCMLcaption
\processXMLRchild{caption}{#2}%
\someCMLtext
{\bgroup
\newcounter\currentCMLatom
\newcounter\nofCMLatoms
\getXMLarguments{cml-m}{n="0" #1}%
\doifnotXMLzero{cml-m}{n}\firstofoneargument
\ignorespaces
\processXMLRchild{atom,ion,bond/,singlebond/,doublebond/,triplebond/}{#2}%
\unskip
\egroup}%
\ignorespaces}
\def\doCMLion#1#2%
{\resetCMLcaption
\processXMLRchild{caption}{#2}%
\someCMLtext
{\bgroup
\newcounter\currentCMLatom
\newcounter\nofCMLatoms
\getXMLarguments{cml-i}{n="0" charge="0" #1}%
\doifnotXMLzero{cml-i}{n}\firstofoneargument
\doifelse\@@CMLionalternative\v!b
{[\ignorespaces
\processXMLRchild{atom,bond/,singlebond/,doublebond/,triplebond/}{#2}%
\unskip]%
\high{\doifnotXMLzero{cml-i}{charge}\CMLscript}}
{\countXMLRchild{atom}{\ignorespaces#2\unskip}%
\let\nofCMLatoms\nofXMLRchildren
\ignorespaces
\processXMLRchild{atom,bond/,singlebond/,doublebond/,triplebond/}{#2}%
\unskip}%
\egroup}%
\ignorespaces}
\def\doCMLatom#1#2%
{\getXMLarguments{cml-a}{n="0" weight="0" protons="0" charge="0" #1}%
\increment\currentCMLatom
\resetCMLcaption
\someCMLtext
{\bgroup
\lohi
{\doifnotXMLzero{cml-a}{protons}\CMLscript}
{\doifnotXMLzero{cml-a}{weight}\CMLscript}%
\ignorespaces#2\unskip
\lohi
{\doifnotXMLzero{cml-a}{n}\CMLscript}
{\ifnum\nofCMLatoms=\currentCMLatom\relax
\doifnotXMLzero{cml-i}{charge}\CMLscript
\else
\doifnotXMLzero{cml-a}{charge}\CMLscript
\fi}%
\egroup}%
\ignorespaces}
\remapXMLsequence [reaction] [CPA] \doCMLreaction
\let\someCMLsymbol\gobbleoneargument
\let\someCMLarrow \gobblethreearguments
\def\doCMLreaction#1#2%
{\begingroup
\let\someCMLsymbol\dosomeCMLsymbol
\let\someCMLarrow \dosomeCMLarrow
#2%
\endgroup}
\remapXMLsequence [plus] [CPA] \doCMLplus
\remapXMLsingular [plus] [CPA] \doCMLplus
\remapXMLsequence [minus] [CPA] \doCMLminus
\remapXMLsingular [minus] [CPA] \doCMLminus
\remapXMLsequence [equal] [CPA] \doCMLequal
\remapXMLsingular [equal] [CPA] \doCMLequal
\def\doCMLplus #1#2{\someCMLsymbol{+}}
\def\doCMLminus#1#2{\someCMLsymbol{-}}
\def\doCMLequal#1#2{\someCMLsymbol{=}}
\def\dosomeCMLsymbol#1%
{\quad\mathop{#1}\quad}
\remapXMLsequence [gives] [CPA] \doCMLgives
\remapXMLsingular [gives] [CPA] \doCMLgives
\remapXMLsequence [equilibrium] [CPA] \doCMLequilibrium
\remapXMLsingular [equilibrium] [CPA] \doCMLequilibrium
\remapXMLsequence [mesomeric] [CPA] \doCMLmesomeric
\remapXMLsingular [mesomeric] [CPA] \doCMLmesomeric
\def\doCMLgives #1#2{\resetCMLcaption#2\someCMLgives }
\def\doCMLequilibrium#1#2{\resetCMLcaption#2\someCMLequilibrium}
\def\doCMLmesomeric #1#2{\resetCMLcaption#2\someCMLmesomeric }
\def\dosomeCMLarrow#1%
{\quad
\someCMLtext
{$\vcenter{\offinterlineskip\halign{##\cr\hskip3em\cr#1\cr}}$}%
\quad}
\def\someCMLgives
{\someCMLarrow{\rightarrowfill}}
\def\someCMLequilibrium
{\someCMLarrow{\rightarrowfill\cr\noalign{\nointerlineskip}\leftarrowfill}}
\def\someCMLmesomeric
{\someCMLarrow{$\leftarrow\hskip-1em$\rightarrowfill}}
\remapXMLsequence [cml] [caption] [CPA] \doCMLcaption
\let\CMLtopcaption\empty
\let\CMLbotcaption\empty
\def\dodoCMLcaption#1#2%
{\def\CMLbotcaption{#2}%
\def\doCMLcaption##1##2%
{\def\CMLtopcaption{##2}%
\let\doCMLcaption\gobbletwoarguments}}
\def\resetCMLcaption
{\let\CMLtopcaption\empty
\let\CMLbotcaption\empty
\let\doCMLcaption\dodoCMLcaption}
\resetCMLcaption
\remapXMLsingular [bond] [CPA] \doCMLbond
\remapXMLsingular [singlebond] [CPA] \doCMLsinglebond
\remapXMLsingular [doublebond] [CPA] \doCMLdoublebond
\remapXMLsingular [triplebond] [CPA] \doCMLtriplebond
\def\doCMLbond#1#2%
{\getXMLarguments{cml-b}{n="0" #1}%
\ifcase\XMLpar{cml-b}{n}{0}\relax
\doCMLsinglebond
\or
\doCMLdoublebond
\or
\doCMLtriplebond
\fi}
\def\someCMLbond
{\hrule \!!width \hsize \!!height .1ex} % .4pt
\def\dosomeCMLbond#1#2#3%
{{\setbox\scratchbox=\hbox{$M$}%
\vbox to \ht\scratchbox
{\hsize\wd\scratchbox
\vskip.1\wd\scratchbox
#1\vfill#2\vfill#3%
\vskip.1\wd\scratchbox}}}
\def\doCMLsinglebond
{\dosomeCMLbond\relax\someCMLbond\relax}
\def\doCMLdoublebond
{\dosomeCMLbond\someCMLbond\relax\someCMLbond}
\def\doCMLtriplebond
{\dosomeCMLbond\someCMLbond\someCMLbond\someCMLbond}
\stopXMLmapping
\protect \endinput
|
