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<div id="projectname">The Gnome Chemistry Utils
 <span id="projectnumber">0.14.2</span>
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<li class="navelem"><a class="el" href="namespacegcu.html">gcu</a></li><li class="navelem"><a class="el" href="classgcu_1_1Formula.html">Formula</a></li> </ul>
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<div class="title">gcu::Formula Class Reference</div> </div>
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<p><code>#include <<a class="el" href="formula_8h_source.html">gcu/formula.h</a>></code></p>
<table class="memberdecls">
<tr class="heading"><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr class="memitem:ae1c51535d0054f7c5cbdd057534d11e7"><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#ae1c51535d0054f7c5cbdd057534d11e7">Formula</a> (std::string entry, <a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> mode=GCU_FORMULA_PARSE_GUESS) throw (parse_error)</td></tr>
<tr class="memitem:ac5ebbcba608d87e5fcb30eb80f3f0a7a"><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#ac5ebbcba608d87e5fcb30eb80f3f0a7a">~Formula</a> ()</td></tr>
<tr class="memitem:a11e89053abc2f9633e0664a3579a5deb"><td class="memItemLeft" align="right" valign="top">char const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a11e89053abc2f9633e0664a3579a5deb">GetMarkup</a> ()</td></tr>
<tr class="memitem:ab1c834fc7ba943809bf26976e938fca9"><td class="memItemLeft" align="right" valign="top">std::map< int, int > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#ab1c834fc7ba943809bf26976e938fca9">GetRawFormula</a> ()</td></tr>
<tr class="memitem:a08f21e12b0f6bf643a0ac12422f7d6f3"><td class="memItemLeft" align="right" valign="top">char const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a08f21e12b0f6bf643a0ac12422f7d6f3">GetRawMarkup</a> ()</td></tr>
<tr class="memitem:a890a3386514b2dffec1f7f1562d9cc72"><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a890a3386514b2dffec1f7f1562d9cc72">SetFormula</a> (std::string entry) throw (parse_error)</td></tr>
<tr class="memitem:a71a32179a7a25aaa067b2340a3dd6cdc"><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a71a32179a7a25aaa067b2340a3dd6cdc">Clear</a> ()</td></tr>
<tr class="memitem:a4c72c8bedf531762c85a2350b049d571"><td class="memItemLeft" align="right" valign="top"><a class="el" href="classgcu_1_1DimensionalValue.html">DimensionalValue</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a4c72c8bedf531762c85a2350b049d571">GetMolecularWeight</a> (bool &artificial)</td></tr>
<tr class="memitem:a8672e0b7f13cfe9e925c7cf4a5098f63"><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a8672e0b7f13cfe9e925c7cf4a5098f63">CalculateIsotopicPattern</a> (<a class="el" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> &pattern)</td></tr>
<tr class="memitem:ab36e337dd70844ef94ce2cb79be12c2b"><td class="memItemLeft" align="right" valign="top">std::list< <a class="el" href="classgcu_1_1FormulaElt.html">FormulaElt</a> * > const & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#ab36e337dd70844ef94ce2cb79be12c2b">GetElements</a> () const </td></tr>
<tr class="memitem:a690dd9ba76a7475a2b6e764d6c7f888a"><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a690dd9ba76a7475a2b6e764d6c7f888a">SetParseMode</a> (<a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> val)</td></tr>
<tr class="memitem:a727f72e6a50979780ec99097d730f6c8"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a727f72e6a50979780ec99097d730f6c8">GetParseMode</a> (void) const </td></tr>
<tr class="memitem:a8e6f3ff89d35b55be6d77dd216ffda31"><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1Formula.html#a8e6f3ff89d35b55be6d77dd216ffda31">GetRefParseMode</a> (void)</td></tr>
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<a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>This class interprets a chemical formula provided as a string and make some calculations using it. Currently, it is able to calculate the raw formula, the molecular weight and the isotopic pattern. </p>
<p>Definition at line <a class="el" href="formula_8h_source.html#l00288">288</a> of file <a class="el" href="formula_8h_source.html">formula.h</a>.</p>
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<td class="memname">gcu::Formula::Formula </td>
<td>(</td>
<td class="paramtype">std::string </td>
<td class="paramname"><em>entry</em>, </td>
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<td class="paramtype"><a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> </td>
<td class="paramname"><em>mode</em> = <code>GCU_FORMULA_PARSE_GUESS</code> </td>
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<td>)</td>
<td></td><td> throw (<a class="el" href="classgcu_1_1parse__error.html">parse_error</a>)</td>
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<dl class="params"><dt>Parameters</dt><dd>
<table class="params">
<tr><td class="paramname">entry,:</td><td>the formula to parse as a string. </td></tr>
<tr><td class="paramname">mode,:</td><td>the way ambiguous symbols shoud be interpreted. The constructor will emit a <a class="el" href="classgcu_1_1parse__error.html">parse_error</a> exception. if it cannot parse the given formula. </td></tr>
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<td class="memname">virtual gcu::Formula::~Formula </td>
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<p>The destructor. </p>
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<h2>Member Function Documentation</h2>
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<td class="memname">void gcu::Formula::CalculateIsotopicPattern </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> & </td>
<td class="paramname"><em>pattern</em></td><td>)</td>
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<dl class="params"><dt>Parameters</dt><dd>
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<tr><td class="paramname">pattern,:</td><td>the <a class="el" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> to be filled This method evaluates the isotopic pattern and fills the pattern parameter with the calculated data. </td></tr>
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<td class="memname">void gcu::Formula::Clear </td>
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<p>Clears all data. </p>
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<td class="memname">std::list<<a class="el" href="classgcu_1_1FormulaElt.html">FormulaElt</a> *> const& gcu::Formula::GetElements </td>
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<p>Returns the parsed formula as a list of elements. </p>
<p>Definition at line <a class="el" href="formula_8h_source.html#l00343">343</a> of file <a class="el" href="formula_8h_source.html">formula.h</a>.</p>
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<td class="memname">char const* gcu::Formula::GetMarkup </td>
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<dl class="section return"><dt>Returns</dt><dd>the original formula as a pango markup. </dd></dl>
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<td class="memname"><a class="el" href="classgcu_1_1DimensionalValue.html">DimensionalValue</a> gcu::Formula::GetMolecularWeight </td>
<td>(</td>
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<td class="paramname"><em>artificial</em></td><td>)</td>
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<dl class="params"><dt>Parameters</dt><dd>
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<tr><td class="paramname">artificial,:</td><td>will be true if the formula contains an artificial element (with no natural isotope). </td></tr>
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<dl class="section return"><dt>Returns</dt><dd>the molecular weight corresponding to the formula. </dd></dl>
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<td> const</td>
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<dl class="section return"><dt>Returns</dt><dd>the current parse mode. </dd></dl>
<p>Definition at line <a class="el" href="formula_8h_source.html#l00371">371</a> of file <a class="el" href="formula_8h_source.html">formula.h</a>.</p>
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<dl class="section return"><dt>Returns</dt><dd>the raw formula as a map of atoms numbers indexed by atomic number Z. </dd></dl>
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<dl class="section return"><dt>Returns</dt><dd>the raw formula as a pango markup. </dd></dl>
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<td class="memname">gcu::Formula::GetRefParseMode </td>
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<td class="paramname"></td><td>)</td>
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<dl class="section return"><dt>Returns</dt><dd>the current parse mode as a reference. </dd></dl>
<p>Definition at line <a class="el" href="formula_8h_source.html#l00371">371</a> of file <a class="el" href="formula_8h_source.html">formula.h</a>.</p>
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<td class="memname">void gcu::Formula::SetFormula </td>
<td>(</td>
<td class="paramtype">std::string </td>
<td class="paramname"><em>entry</em></td><td>)</td>
<td> throw (<a class="el" href="classgcu_1_1parse__error.html">parse_error</a>)</td>
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<dl class="params"><dt>Parameters</dt><dd>
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<tr><td class="paramname">entry,:</td><td>the formula to parse as a string. Calls <a class="el" href="classgcu_1_1Formula.html#a71a32179a7a25aaa067b2340a3dd6cdc">Formula::Clear</a> before parsing the new formula. The method will emit a <a class="el" href="classgcu_1_1parse__error.html">parse_error</a> exception if it cannot parse the given formula. </td></tr>
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<td>(</td>
<td class="paramtype"><a class="el" href="namespacegcu.html#a49392c345f0740efd3167eb30aca570e">FormulaParseMode</a> </td>
<td class="paramname"><em>ParseMode</em></td><td>)</td>
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<dl class="params"><dt>Parameters</dt><dd>
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<tr><td class="paramname">ParseMode</td><td>the new FormulaParseMode.</td></tr>
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<p>Sets the way ambiguous symbols are interpreted. </p>
<p>Definition at line <a class="el" href="formula_8h_source.html#l00371">371</a> of file <a class="el" href="formula_8h_source.html">formula.h</a>.</p>
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<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="formula_8h_source.html">formula.h</a></li>
</ul>
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