<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>sc::MolecularFormula class Reference</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:17:10 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::MolecularFormula Class Reference</h1>The <a class="el" href="class_sc__MolecularFormula.html">MolecularFormula</a> class is used to calculate the molecular formula of a <a class="el" href="class_sc__Molecule.html">Molecule</a>. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="formula_h-source.html">formula.h</a>></code> <p> <a href="class_sc__MolecularFormula-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0> <tr><td colspan=2><br><h2>Public Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::MolecularFormula::MolecularFormula"></a> </td><td valign=bottom><a class="el" href="class_sc__MolecularFormula.html#a0">MolecularFormula</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &m)</td></tr> <tr><td> </td><td><font size=-1><em>Constructors. The argument must be nonnull.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::MolecularFormula::MolecularFormula"></a> </td><td valign=bottom><b>MolecularFormula</b> (const <a class="el" href="class_sc__Molecule.html">Molecule</a> *m)</td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::MolecularFormula::~MolecularFormula"></a> </td><td valign=bottom><b>~MolecularFormula</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::MolecularFormula::formula"></a> const char* </td><td valign=bottom><a class="el" href="class_sc__MolecularFormula.html#a3">formula</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Returns a null terminated string containing the molecular formula.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::MolecularFormula::natomtypes"></a> int </td><td valign=bottom><a class="el" href="class_sc__MolecularFormula.html#a4">natomtypes</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Returns the number of atomtypes.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::MolecularFormula::Z"></a> int </td><td valign=bottom><a class="el" href="class_sc__MolecularFormula.html#a5">Z</a> (int itype)</td></tr> <tr><td> </td><td><font size=-1><em>Returns atomic number of given atomtypeindex.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::MolecularFormula::nZ"></a> int </td><td valign=bottom><a class="el" href="class_sc__MolecularFormula.html#a6">nZ</a> (int itype)</td></tr> <tr><td> </td><td><font size=-1><em>Returns number of atoms of given atomtypeindex.</em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> The <a class="el" href="class_sc__MolecularFormula.html">MolecularFormula</a> class is used to calculate the molecular formula of a <a class="el" href="class_sc__Molecule.html">Molecule</a>. <p> There is only one constructor which takes <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Molecule.html">Molecule</a>> as input. <p> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="formula_h-source.html">formula.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:17:10 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>
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