Chemical calculator: Difference between revisions
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→{{header|Phix}}: added syntax colouring
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Also note that initially it all worked absolutely fine with the default precision (ie "%g" instead of "%.12g"),
and that the higher precision expected value for Na2SO4 also works just fine at both printing precisions.
<!--<lang Phix>
<span style="color: #008080;">with</span> <span style="color: #008080;">javascript_semantics</span>
<span style="color: #008080;">constant</span> <span style="color: #000000;">elements</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">new_dict</span><span style="color: #0000FF;">()</span> <span style="color: #000080;font-style:italic;">-- (eg "H" -> 1.008)</span>
<span style="color: #008080;">function</span> <span style="color: #000000;">multiplier</span><span style="color: #0000FF;">(</span><span style="color: #004080;">string</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">,</span> <span style="color: #004080;">integer</span> <span style="color: #000000;">fdx</span><span style="color: #0000FF;">)</span>
<span style="color: #000080;font-style:italic;">-- check for a trailing number, or return 1</span>
<span style="color: #004080;">integer</span> <span style="color: #000000;">n</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">1</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">fdx</span><span style="color: #0000FF;"><=</span><span style="color: #7060A8;">length</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">)</span> <span style="color: #008080;">then</span>
<span style="color: #004080;">integer</span> <span style="color: #000000;">ch</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">[</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">]</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">>=</span><span style="color: #008000;">'1'</span> <span style="color: #008080;">and</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;"><=</span><span style="color: #008000;">'9'</span> <span style="color: #008080;">then</span>
<span style="color: #000000;">n</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">-</span><span style="color: #008000;">'0'</span>
<span style="color: #000000;">fdx</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">1</span>
<span style="color: #008080;">while</span> <span style="color: #000000;">fdx</span><span style="color: #0000FF;"><=</span><span style="color: #7060A8;">length</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">)</span> <span style="color: #008080;">do</span>
<span style="color: #000000;">ch</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">[</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">]</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;"><</span><span style="color: #008000;">'0'</span> <span style="color: #008080;">or</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">></span><span style="color: #008000;">'9'</span> <span style="color: #008080;">then</span> <span style="color: #008080;">exit</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #000000;">n</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">n</span><span style="color: #0000FF;">*</span><span style="color: #000000;">10</span> <span style="color: #0000FF;">+</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">-</span><span style="color: #008000;">'0'</span>
<span style="color: #000000;">fdx</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">1</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">while</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #008080;">return</span> <span style="color: #0000FF;">{</span><span style="color: #000000;">n</span><span style="color: #0000FF;">,</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">}</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">function</span>
<span style="color: #008080;">procedure</span> <span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #004080;">string</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">,</span> <span style="color: #000000;">name</span><span style="color: #0000FF;">,</span> <span style="color: #004080;">atom</span> <span style="color: #000000;">expected</span><span style="color: #0000FF;">)</span>
<span style="color: #004080;">sequence</span> <span style="color: #000000;">stack</span> <span style="color: #0000FF;">=</span> <span style="color: #0000FF;">{</span><span style="color: #000000;">0</span><span style="color: #0000FF;">}</span> <span style="color: #000080;font-style:italic;">-- (for parenthesis handling)</span>
<span style="color: #004080;">integer</span> <span style="color: #000000;">sdx</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">1</span><span style="color: #0000FF;">,</span> <span style="color: #000000;">fdx</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">1</span><span style="color: #0000FF;">,</span> <span style="color: #000000;">n</span>
<span style="color: #008080;">while</span> <span style="color: #000000;">fdx</span><span style="color: #0000FF;"><=</span><span style="color: #7060A8;">length</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">)</span> <span style="color: #008080;">do</span>
<span style="color: #004080;">integer</span> <span style="color: #000000;">ch</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">[</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">]</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">>=</span><span style="color: #008000;">'A'</span> <span style="color: #008080;">and</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;"><=</span><span style="color: #008000;">'Z'</span> <span style="color: #008080;">then</span>
<span style="color: #000080;font-style:italic;">-- All elements start with capital, rest lower</span>
<span style="color: #004080;">integer</span> <span style="color: #000000;">fend</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">fdx</span>
<span style="color: #008080;">while</span> <span style="color: #000000;">fend</span><span style="color: #0000FF;"><</span><span style="color: #7060A8;">length</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">)</span> <span style="color: #008080;">do</span>
<span style="color: #000000;">ch</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">[</span><span style="color: #000000;">fend</span><span style="color: #0000FF;">+</span><span style="color: #000000;">1</span><span style="color: #0000FF;">]</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;"><</span><span style="color: #008000;">'a'</span> <span style="color: #008080;">or</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">></span><span style="color: #008000;">'z'</span> <span style="color: #008080;">then</span> <span style="color: #008080;">exit</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #000000;">fend</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">1</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">while</span>
<span style="color: #004080;">string</span> <span style="color: #000000;">element</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">formula</span><span style="color: #0000FF;">[</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">..</span><span style="color: #000000;">fend</span><span style="color: #0000FF;">]</span>
<span style="color: #004080;">atom</span> <span style="color: #000000;">mass</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">getd</span><span style="color: #0000FF;">(</span><span style="color: #000000;">element</span><span style="color: #0000FF;">,</span><span style="color: #000000;">elements</span><span style="color: #0000FF;">)</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">mass</span><span style="color: #0000FF;">=</span><span style="color: #000000;">0</span> <span style="color: #008080;">then</span> <span style="color: #0000FF;">?</span><span style="color: #000000;">9</span><span style="color: #0000FF;">/</span><span style="color: #000000;">0</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span> <span style="color: #000080;font-style:italic;">-- missing?</span>
<span style="color: #0000FF;">{</span><span style="color: #000000;">n</span><span style="color: #0000FF;">,</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">}</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">multiplier</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">,</span><span style="color: #000000;">fend</span><span style="color: #0000FF;">+</span><span style="color: #000000;">1</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">stack</span><span style="color: #0000FF;">[</span><span style="color: #000000;">sdx</span><span style="color: #0000FF;">]</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">n</span><span style="color: #0000FF;">*</span><span style="color: #000000;">mass</span>
<span style="color: #008080;">elsif</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">=</span><span style="color: #008000;">'('</span> <span style="color: #008080;">then</span>
<span style="color: #000000;">sdx</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">1</span>
<span style="color: #000000;">stack</span> <span style="color: #0000FF;">&=</span> <span style="color: #000000;">0</span>
<span style="color: #000000;">fdx</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">1</span>
<span style="color: #008080;">elsif</span> <span style="color: #000000;">ch</span><span style="color: #0000FF;">=</span><span style="color: #008000;">')'</span> <span style="color: #008080;">then</span>
<span style="color: #0000FF;">{</span><span style="color: #000000;">n</span><span style="color: #0000FF;">,</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">}</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">multiplier</span><span style="color: #0000FF;">(</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">,</span><span style="color: #000000;">fdx</span><span style="color: #0000FF;">+</span><span style="color: #000000;">1</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">sdx</span> <span style="color: #0000FF;">-=</span> <span style="color: #000000;">1</span>
<span style="color: #000000;">stack</span><span style="color: #0000FF;">[</span><span style="color: #000000;">sdx</span><span style="color: #0000FF;">]</span> <span style="color: #0000FF;">+=</span> <span style="color: #000000;">stack</span><span style="color: #0000FF;">[$]*</span><span style="color: #000000;">n</span>
<span style="color: #000000;">stack</span> <span style="color: #0000FF;">=</span> <span style="color: #000000;">stack</span><span style="color: #0000FF;">[</span><span style="color: #000000;">1</span><span style="color: #0000FF;">..</span><span style="color: #000000;">sdx</span><span style="color: #0000FF;">]</span>
<span style="color: #008080;">else</span>
<span style="color: #0000FF;">?</span><span style="color: #000000;">9</span><span style="color: #0000FF;">/</span><span style="color: #000000;">0</span> <span style="color: #000080;font-style:italic;">-- unknown?</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">while</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">sdx</span><span style="color: #0000FF;">!=</span><span style="color: #000000;">1</span> <span style="color: #008080;">then</span> <span style="color: #0000FF;">?</span><span style="color: #000000;">9</span><span style="color: #0000FF;">/</span><span style="color: #000000;">0</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span> <span style="color: #000080;font-style:italic;">-- unbalanced brackets?</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">name</span><span style="color: #0000FF;">!=</span><span style="color: #008000;">""</span> <span style="color: #008080;">then</span> <span style="color: #000000;">formula</span> <span style="color: #0000FF;">&=</span> <span style="color: #008000;">" ("</span><span style="color: #0000FF;">&</span><span style="color: #000000;">name</span><span style="color: #0000FF;">&</span><span style="color: #008000;">")"</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #000080;font-style:italic;">-- string res = sprintf("%
<span style="color: #004080;">string</span> <span style="color: #000000;">res</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">sprintf</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"%.12g"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">stack</span><span style="color: #0000FF;">[</span><span style="color: #000000;">1</span><span style="color: #0000FF;">]),</span>
<span style="color: #000000;">e</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">sprintf</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"%.12g"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">expected</span><span style="color: #0000FF;">)</span>
<span style="color: #008080;">if</span> <span style="color: #000000;">res</span><span style="color: #0000FF;">!=</span><span style="color: #000000;">e</span> <span style="color: #008080;">then</span> <span style="color: #000000;">res</span> <span style="color: #0000FF;">&=</span> <span style="color: #008000;">" *** ERROR: expected "</span><span style="color: #0000FF;">&</span><span style="color: #000000;">e</span> <span style="color: #008080;">end</span> <span style="color: #008080;">if</span>
<span style="color: #7060A8;">printf</span><span style="color: #0000FF;">(</span><span style="color: #000000;">1</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"%26s = %s\n"</span><span style="color: #0000FF;">,{</span><span style="color: #000000;">formula</span><span style="color: #0000FF;">,</span><span style="color: #000000;">res</span><span style="color: #0000FF;">})</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">procedure</span>
<span style="color: #000080;font-style:italic;">-- (following clipped for brevity, works fine with whole table from task description pasted in)</span>
<span style="color: #008080;">constant</span> <span style="color: #000000;">etext</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">split</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"""
C,12.011
Na,22.98976928
S,32.06
Cl,35.45
Uue,315"""</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"\n"</span><span style="color: #0000FF;">)</span>
<span style="color: #008080;">for</span> <span style="color: #000000;">i</span><span style="color: #0000FF;">=</span><span style="color: #000000;">1</span> <span style="color: #008080;">to</span> <span style="color: #7060A8;">length</span><span style="color: #0000FF;">(</span><span style="color: #000000;">etext</span><span style="color: #0000FF;">)</span> <span style="color: #008080;">do</span>
<span style="color: #004080;">string</span> <span style="color: #000000;">element</span>
<span style="color: #004080;">atom</span> <span style="color: #000000;">mass</span>
<span style="color: #0000FF;">{{</span><span style="color: #000000;">element</span><span style="color: #0000FF;">,</span><span style="color: #000000;">mass</span><span style="color: #0000FF;">}}</span> <span style="color: #0000FF;">=</span> <span style="color: #7060A8;">scanf</span><span style="color: #0000FF;">(</span><span style="color: #000000;">etext</span><span style="color: #0000FF;">[</span><span style="color: #000000;">i</span><span style="color: #0000FF;">],</span><span style="color: #008000;">"%s,%f"</span><span style="color: #0000FF;">)</span>
<span style="color: #7060A8;">setd</span><span style="color: #0000FF;">(</span><span style="color: #000000;">element</span><span style="color: #0000FF;">,</span><span style="color: #000000;">mass</span><span style="color: #0000FF;">,</span><span style="color: #000000;">elements</span><span style="color: #0000FF;">)</span>
<span style="color: #008080;">end</span> <span style="color: #008080;">for</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"H"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Hydrogen"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">1.008</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"H2"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Hydrogen gas"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">2.016</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"H2O"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Water"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">18.015</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"H2O2"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Hydrogen peroxide"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">34.014</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"(HO)2"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Hydrogen peroxide"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">34.014</span><span style="color: #0000FF;">)</span>
<span style="color: #000080;font-style:italic;">--molar_mass("Na2SO4","Sodium sulfate",142.036) -- (fine for "%g")</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"Na2SO4"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Sodium sulfate"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">142.03553856</span><span style="color: #0000FF;">)</span> <span style="color: #000080;font-style:italic;">-- """</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"C6H12"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Cyclohexane"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">84.162</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"COOH(C(CH3)2)3CH3"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">""</span><span style="color: #0000FF;">,</span><span style="color: #000000;">186.295</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"C6H4O2(OH)4"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Vitamin C"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">176.124</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"C27H46O"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Cholesterol"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">386.664</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"Uue"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">"Ununennium"</span><span style="color: #0000FF;">,</span><span style="color: #000000;">315</span><span style="color: #0000FF;">)</span>
<span style="color: #000000;">molar_mass</span><span style="color: #0000FF;">(</span><span style="color: #008000;">"UueCl"</span><span style="color: #0000FF;">,</span><span style="color: #008000;">""</span><span style="color: #0000FF;">,</span><span style="color: #000000;">350.45</span><span style="color: #0000FF;">)</span>
<!--</lang>-->
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