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3 <title>MayaChemTools:Documentation:MolecularFormula.pm</title>
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12 <br/>
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13 <div class="DocNav">
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14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./WeightAndMassDescriptors.html" title="WeightAndMassDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./Molecule.html" title="Molecule.html">Next</a></td><td width="34%" align="middle"><strong>MolecularFormula.pm</strong></td><td width="33%" align="right"><a href="././code/MolecularFormula.html" title="View source code">Code</a> | <a href="./../pdf/MolecularFormula.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MolecularFormula.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MolecularFormula.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MolecularFormula.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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16 </table>
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17 </div>
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18 <p>
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19 </p>
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20 <h2>NAME</h2>
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21 <p>MolecularFormula</p>
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22 <p>
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23 </p>
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24 <h2>SYNOPSIS</h2>
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25 <p>use MolecularFormula;</p>
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26 <p>use MolecularFormula qw(:all);</p>
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27 <p>
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28 </p>
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29 <h2>DESCRIPTION</h2>
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30 <p><strong>MolecularFormula</strong> module provides the following functions:</p>
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31 <p> <a href="#calculateelementalcomposition">CalculateElementalComposition</a>, <a href="#calculateexactmass">CalculateExactMass</a>, <a href="#calculatemolecularweight">CalculateMolecularWeight</a>
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32 , <a href="#formatcompositioninfomation">FormatCompositionInfomation</a>, <a href="#getelementsandcount">GetElementsAndCount</a>, <a href="#ismolecularformula">IsMolecularFormula</a>
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33 </p><p>
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34 </p>
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35 <h2>FUNCTIONS</h2>
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36 <dl>
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37 <dt><strong><a name="calculatemolecularweight" class="item"><strong>CalculateMolecularWeight</strong></a></strong></dt>
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38 <dd>
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39 <div class="OptionsBox">
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40 $MolecularWeight = CalculateMolecularWeight($MolecularFormula);</div>
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41 <p>Calculates and returns the molecular weight for a specified <em>MolecularFormula</em>.</p>
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42 </dd>
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43 <dt><strong><a name="calculateelementalcomposition" class="item"><strong>CalculateElementalComposition</strong></a></strong></dt>
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44 <dd>
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45 <div class="OptionsBox">
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46 ($ElementsRef, $ElementCompositionRef) =
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47 CalculateElementalComposition($MolecularFormula);</div>
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48 <p>Calculates the percent composition in a specified <em>MolecularFormula</em> and returns references
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49 to arrays containing elements and their percent composition.</p>
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50 </dd>
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51 <dt><strong><a name="calculateexactmass" class="item"><strong>CalculateExactMass</strong></a></strong></dt>
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52 <dd>
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53 <div class="OptionsBox">
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54 $ExactMass = CalculateMolecularWeight($MolecularFormula);</div>
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55 <p>Calculates and returns the exact mass for a specified <em>MolecularFormula</em>.</p>
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56 </dd>
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57 <dt><strong><a name="formatcompositioninfomation" class="item"><strong>FormatCompositionInfomation</strong></a></strong></dt>
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58 <dd>
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59 <div class="OptionsBox">
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60 $FormattedString = FormatCompositionInfomation($ElementsRef,
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61 $ElementCompositionRef, [$Precision]);</div>
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62 <p>Returns a formatted elemental composition string using references to elements and elemental
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63 composition arrays. Precision is an optional parameter; its default value is <em>2</em>.</p>
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64 </dd>
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65 <dt><strong><a name="getelementsandcount" class="item"><strong>GetElementsAndCount</strong></a></strong></dt>
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66 <dd>
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67 <div class="OptionsBox">
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68 ($ElementsRef, $ElementCountRef) = GetElementsAndCount(
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69 $MolecularFormula);</div>
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70 <p>Retrieves elements and their count composition in a specified <em>MolecularFormula</em> and
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71 returns references to arrays containing elements and their count.</p>
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72 </dd>
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73 <dt><strong><a name="ismolecularformula" class="item"><strong>IsMolecularFormula</strong></a></strong></dt>
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74 <dd>
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75 <div class="OptionsBox">
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76 $Status = IsMolecularFormula($MolecularFormula);
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77 <br/> ($Status, $ErrorMsg) = IsMolecularFormula($MolecularFormula);</div>
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78 <p>Returns 1 or 0 a based on whether it's a valid <em>MolecularFormula</em>.</p>
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79 </dd>
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80 </dl>
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81 <p>
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82 </p>
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83 <h2>AUTHOR</h2>
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84 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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85 <p>
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86 </p>
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87 <h2>SEE ALSO</h2>
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88 <p><a href="./Molecule.html">Molecule.pm</a>
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89 </p>
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90 <p>
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91 </p>
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92 <h2>COPYRIGHT</h2>
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93 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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94 <p>This file is part of MayaChemTools.</p>
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95 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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96 the terms of the GNU Lesser General Public License as published by the Free
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97 Software Foundation; either version 3 of the License, or (at your option)
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98 any later version.</p>
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99 <p> </p><p> </p><div class="DocNav">
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100 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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101 <tr align="left" valign="top"><td width="33%" align="left"><a href="./WeightAndMassDescriptors.html" title="WeightAndMassDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./Molecule.html" title="Molecule.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularFormula.pm</strong></td></tr>
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102 </table>
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103 </div>
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