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File: /home/jesus/devel/php/pear/Science/Chemistry/Molecule_XYZ.php
Chemical classes - Science_Chemistry
Science_Chemistry_Molecule_XYZ
Science_Chemistry_Molecule | +-- Science_Chemistry_Molecule_XYZ
Base class representing a Molecule from a XYZ format file
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Base class representing a Molecule from a XYZ format file
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Methods inherited from Science_Chemistry_Molecule |
science_chemistry_molecule, initmolecule, addatom, getatoms, ismolecule, tocml, setbondcutoff, getbondcutoff, calcdistancematrix, printdistancematrix, getdistancematrix, calcconnectiontable, printconnectiontable, getconnectiontable |
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Public Field Summary |
float |
$energyEnergy of the molecule. Optional value in XYZ file format. |
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Public Method Details |
Science_Chemistry_Molecule_XYZ |
public object Science_Chemistry_Molecule_XYZ Science_Chemistry_Molecule_XYZ( [ string $xyzdata, string $src ] )
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Constructor for the class, accepts 2 optional parameters:
the data and its source. Possible values for $src: "file", "string"
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Parameter |
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string |
$src |
= >>"file"<< |
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one of "file" or "string" |
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Returns |
object Science_Chemistry_Molecule_XYZ |
See Also |
parseXYZ() |
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parseXYZ |
public boolean parseXYZ( string $xyzdata, string $src )
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method that does the parsing of the XYZ data itself
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Parameter |
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Returns |
boolean |
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Science_Chemistry_Molecule_XYZ() |
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toString |
public string toString( )
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Generates a string representation of the XYZ molecule
Overrides parent Science_Chemistry_Molecule::toString() method
Warning: documentation is missing.
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Returns |
string |
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Private Method Details |
parseAtom |
private object Science_Chemistry_Atom parseAtom( string $line )
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Parses an XYZ atom record
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Parameter |
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Returns |
object Science_Chemistry_Atom @acess public |
See Also |
parseXYZ() |
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Public Field Details |
$energy |
public float $energy
>> <<
Energy of the molecule. Optional value in XYZ file format.
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PHPDoc 1.0beta |