Mercurial > repos > deepakjadmin > mayatool3_test2

view docs/modules/txt/MolecularFormula.txt @ 0:4816e4a8ae95 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
parents
children
line wrap: on
line source

NAME
    MolecularFormula

SYNOPSIS
    use MolecularFormula;

    use MolecularFormula qw(:all);

DESCRIPTION
    MolecularFormula module provides the following functions:

    CalculateElementalComposition, CalculateExactMass,
    CalculateMolecularWeight, FormatCompositionInfomation,
    GetElementsAndCount, IsMolecularFormula

FUNCTIONS
    CalculateMolecularWeight
            $MolecularWeight = CalculateMolecularWeight($MolecularFormula);

        Calculates and returns the molecular weight for a specified
        *MolecularFormula*.

    CalculateElementalComposition
            ($ElementsRef, $ElementCompositionRef) =
               CalculateElementalComposition($MolecularFormula);

        Calculates the percent composition in a specified *MolecularFormula*
        and returns references to arrays containing elements and their
        percent composition.

    CalculateExactMass
            $ExactMass = CalculateMolecularWeight($MolecularFormula);

        Calculates and returns the exact mass for a specified
        *MolecularFormula*.

    FormatCompositionInfomation
            $FormattedString = FormatCompositionInfomation($ElementsRef,
                               $ElementCompositionRef, [$Precision]);

        Returns a formatted elemental composition string using references to
        elements and elemental composition arrays. Precision is an optional
        parameter; its default value is *2*.

    GetElementsAndCount
            ($ElementsRef, $ElementCountRef) = GetElementsAndCount(
                                               $MolecularFormula);

        Retrieves elements and their count composition in a specified
        *MolecularFormula* and returns references to arrays containing
        elements and their count.

    IsMolecularFormula
            $Status = IsMolecularFormula($MolecularFormula);
            ($Status, $ErrorMsg) = IsMolecularFormula($MolecularFormula);

        Returns 1 or 0 a based on whether it's a valid *MolecularFormula*.

AUTHOR
    Manish Sud <msud@san.rr.com>

SEE ALSO
    Molecule.pm

COPYRIGHT
    Copyright (C) 2015 Manish Sud. All rights reserved.

    This file is part of MayaChemTools.

    MayaChemTools is free software; you can redistribute it and/or modify it
    under the terms of the GNU Lesser General Public License as published by
    the Free Software Foundation; either version 3 of the License, or (at
    your option) any later version.