Class pmr.chemime.MOPAC 
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Class pmr.chemime.MOPAC 

java.lang.Object
   |
   +----java.awt.Component
           |
           +----java.awt.Container
                   |
                   +----java.awt.Panel
                           |
                           +----java.applet.Applet
                                   |
                                   +----pmr.simplegraph.SimpleApplet
                                           |
                                           +----pmr.sgml.SGMLApplet
                                                   |
                                                   +----pmr.sgml.SGMLTree
                                                           |
                                                           +----pmr.cml.CMLTree
                                                                   |
                                                                   +----pmr.chemime.ChemTree
                                                                           |
                                                                           +----pmr.chemime.MOPAC
public class MOPAC
extends ChemTree
class to read (? and write?) MOPAC files

NOT COMPLETE

Author:
(C) P. Murray-Rust, 1996

Constructor Index

o MOPAC(String, StringList)
form a MOPAC object from a local file
o MOPAC(String, StringList, String)
for a MOPAC object as above, but OMIT all modules in String omit (yet to work out which)

Method Index

o main(String[])
this is only run when an application.
o process()
o readCalculatedThermodynamicProperties(boolean)
o readCARTESIAN(boolean)
o readDescriptionOfVibrations(boolean)
o readForceMatrix(boolean)
o readInteratomicDistances(boolean)
o readInternalCoordinateDerivatives(boolean)
o readl502(boolean)
o readl601(boolean)
o readl716(boolean)
o readMassWeightedCoordinateAnalysis(boolean)
o readNormalCoordinateAnalysis(boolean)
o readOrientationOfMoleculeInForceCalculation(boolean)
o readPointGroup(boolean)
o readPreHessian(boolean)
o readZMAT(boolean)
o showHelp()
display help

Constructors

o MOPAC 
  public MOPAC(String filename,
               StringList lines) throws BadFileException
form a MOPAC object from a local file
Parameters:
filename - name of file to read from (or title if lines != null)
lines - if lines != null, use this as file content instead of filename
Throws: BadFileException
file was not a standard MOPAC file
o MOPAC 
  public MOPAC(String filename,
               StringList lines,
               String omit) throws BadFileException
for a MOPAC object as above, but OMIT all modules in String omit (yet to work out which)
Throws: BadFileException
file was not a standard MOPAC file

Methods

o showHelp 
  public void showHelp()
display help
Overrides:
showHelp in class ChemTree
o process 
  protected void process() throws BadFileException
o readZMAT 
  public void readZMAT(boolean ignore)
o readCARTESIAN 
  public void readCARTESIAN(boolean ignore)
o readPointGroup 
  public void readPointGroup(boolean ignore)
o readInteratomicDistances 
  public void readInteratomicDistances(boolean ignore)
o readInternalCoordinateDerivatives 
  public void readInternalCoordinateDerivatives(boolean ignore)
o readOrientationOfMoleculeInForceCalculation 
  public void readOrientationOfMoleculeInForceCalculation(boolean ignore)
o readPreHessian 
  public void readPreHessian(boolean ignore)
o readForceMatrix 
  public void readForceMatrix(boolean ignore)
o readNormalCoordinateAnalysis 
  public void readNormalCoordinateAnalysis(boolean ignore)
o readMassWeightedCoordinateAnalysis 
  public void readMassWeightedCoordinateAnalysis(boolean ignore)
o readDescriptionOfVibrations 
  public void readDescriptionOfVibrations(boolean ignore)
o readCalculatedThermodynamicProperties 
  public void readCalculatedThermodynamicProperties(boolean ignore)
o readl502 
  public void readl502(boolean ignore)
o readl601 
  public void readl601(boolean ignore)
o readl716 
  public void readl716(boolean ignore)
o main 
  public static void main(String args[])
this is only run when an application. 
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