cct.gaussian
Interface GJFParserInterface

All Known Implementing Classes:
Gaussian

public interface GJFParserInterface

Title: Gaussian Utility Classes

Description: Computational Chemistry Toolkit

Copyright: Copyright (c) 2006

Company: ANU


Method Summary
 java.lang.String getChargeSection(int step)
           
 java.util.ArrayList getLinkZeroCommands(int step)
           
 java.lang.String getMoleculeSpecsSection(int step)
           
 int getNumberOfSteps()
           
 java.lang.String getRouteSection(int step)
           
 java.lang.String getTitleSection(int step)
           
 int parseGJF(java.lang.String filename, int fileType)
           
 void removeAllEntries()
           
 void validateLink0Section(java.lang.String link0Specs)
           
 java.util.ArrayList<GaussianAtom> validateMolecularGeometry(java.lang.String molSpecs)
           
 

Method Detail

parseGJF

int parseGJF(java.lang.String filename,
             int fileType)

getLinkZeroCommands

java.util.ArrayList getLinkZeroCommands(int step)

getRouteSection

java.lang.String getRouteSection(int step)

getTitleSection

java.lang.String getTitleSection(int step)

getChargeSection

java.lang.String getChargeSection(int step)

getMoleculeSpecsSection

java.lang.String getMoleculeSpecsSection(int step)

removeAllEntries

void removeAllEntries()

validateLink0Section

void validateLink0Section(java.lang.String link0Specs)
                          throws java.lang.Exception
Throws:
java.lang.Exception

validateMolecularGeometry

java.util.ArrayList<GaussianAtom> validateMolecularGeometry(java.lang.String molSpecs)
                                                            throws java.lang.Exception
Throws:
java.lang.Exception

getNumberOfSteps

int getNumberOfSteps()