cct.database
Class new_SQLChemistryDatabase

java.lang.Object
  extended by cct.database.new_SQLChemistryDatabase
All Implemented Interfaces:
TablesDescription, MolecularProperties

public class new_SQLChemistryDatabase
extends java.lang.Object
implements TablesDescription, MolecularProperties

Title:

Description:

Copyright: Copyright (c) 2004

Company:


Field Summary
(package private)  java.util.ArrayList basisSetsTable
           
(package private)  java.util.ArrayList basisSetsTableInfo
           
(package private)  SQLDatabaseAccess database
           
(package private)  java.lang.String errorMessage
           
(package private)  java.util.ArrayList methodsTable
           
(package private)  java.util.ArrayList methodsTableInfo
           
(package private)  java.util.ArrayList moleculeTable
           
(package private)  java.util.ArrayList moleculeTableInfo
           
(package private)  java.util.ArrayList propertiesTable
           
(package private)  java.util.ArrayList propertiesTableInfo
           
(package private)  java.util.ArrayList structureTable
           
(package private)  java.util.ArrayList structureTableInfo
           
(package private)  boolean wasError
           
 
Fields inherited from interface cct.database.TablesDescription
basisSetsNameKey, BasisSetsTable, methodDFTPKey, methodEffectiveCorePKey, methodExpKey, methodFixedBasisKey, methodNameKey, methodNotesKey, MethodsTable, moleculeAliasesKey, moleculeChargeKey, moleculeFormulaKey, moleculeIdKey, moleculeIsModelKey, moleculeMultiplicityKey, moleculeNameKey, moleculeNotesKey, MoleculeTable, moleculeUserKey, moleculeWeightKey, propertiesMethodKey, propertiesNameKey, propertiesNotesKey, propertiesStructId, PropertiesTable, PropertiesTypeTable, propertiesValueKey, propertiesVectorKey, PropertyTypeIsFloatKey, PropertyTypeIsTextKey, PropertyTypeIsVectorKey, PropertyTypeNameKey, PropertyTypeNotesKey, structureIdKey, structureKey, structureNameKey, structureNotesKey, StructureTable, structureUserKey
 
Constructor Summary
new_SQLChemistryDatabase(SQLDatabaseAccess db, java.lang.String host, java.lang.String user, java.lang.String pass, java.lang.String datab)
           
 
Method Summary
 boolean addNewMethod(java.lang.String Name, java.lang.String notes, boolean exp, boolean fixedb, boolean dft, boolean effcore)
           
 boolean addNewMolecule(java.lang.String name)
           
 boolean addNewMolecule(java.lang.String name, java.lang.String aliases, java.lang.String notes, boolean model, int charge, int mult)
           
 java.util.HashMap addNewStructure(java.lang.String mol_name, java.lang.String str_name, java.lang.String notes, java.lang.String method, MoleculeInterface mol)
           
 boolean changeMoleculeName(java.lang.String oldName, java.lang.String newName)
           
 boolean deleteMolecule(java.lang.String name)
           
 boolean deleteStructure(java.lang.String mol_name, java.lang.String struct_id)
           
 java.lang.String[] getAvailableBasisSets()
           
 java.lang.String[] getAvailableMethods()
           
 java.util.ArrayList getBasisSets()
           
 java.lang.String getErrorMessage()
           
 java.util.ArrayList getMethods()
           
 java.util.ArrayList getMolecules()
           
(package private)  java.util.HashMap getSelectedRowFromQuery(java.util.ArrayList query, java.lang.String key, java.lang.String value)
           
 java.util.ArrayList getStructures()
           
 java.util.ArrayList getStructuresForMolecule(java.lang.String mol_name)
           
 java.util.ArrayList getTable(java.lang.String tableName, java.util.ArrayList metadataTable)
           
 boolean isError()
           
 MoleculeInterface loadStructure(java.lang.String molecule_name, java.lang.String struct_name)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

database

SQLDatabaseAccess database

wasError

boolean wasError

errorMessage

java.lang.String errorMessage

moleculeTableInfo

java.util.ArrayList moleculeTableInfo

moleculeTable

java.util.ArrayList moleculeTable

structureTableInfo

java.util.ArrayList structureTableInfo

structureTable

java.util.ArrayList structureTable

methodsTableInfo

java.util.ArrayList methodsTableInfo

methodsTable

java.util.ArrayList methodsTable

basisSetsTableInfo

java.util.ArrayList basisSetsTableInfo

basisSetsTable

java.util.ArrayList basisSetsTable

propertiesTableInfo

java.util.ArrayList propertiesTableInfo

propertiesTable

java.util.ArrayList propertiesTable
Constructor Detail

new_SQLChemistryDatabase

public new_SQLChemistryDatabase(SQLDatabaseAccess db,
                                java.lang.String host,
                                java.lang.String user,
                                java.lang.String pass,
                                java.lang.String datab)
Method Detail

getErrorMessage

public java.lang.String getErrorMessage()

getMolecules

public java.util.ArrayList getMolecules()

getTable

public java.util.ArrayList getTable(java.lang.String tableName,
                                    java.util.ArrayList metadataTable)

getStructures

public java.util.ArrayList getStructures()
Returns:
ArrayList

getStructuresForMolecule

public java.util.ArrayList getStructuresForMolecule(java.lang.String mol_name)

getMethods

public java.util.ArrayList getMethods()

getAvailableMethods

public java.lang.String[] getAvailableMethods()
Returns:
String[]

getAvailableBasisSets

public java.lang.String[] getAvailableBasisSets()
Returns:
String[]

getBasisSets

public java.util.ArrayList getBasisSets()

changeMoleculeName

public boolean changeMoleculeName(java.lang.String oldName,
                                  java.lang.String newName)

addNewMolecule

public boolean addNewMolecule(java.lang.String name)

addNewMolecule

public boolean addNewMolecule(java.lang.String name,
                              java.lang.String aliases,
                              java.lang.String notes,
                              boolean model,
                              int charge,
                              int mult)

addNewStructure

public java.util.HashMap addNewStructure(java.lang.String mol_name,
                                         java.lang.String str_name,
                                         java.lang.String notes,
                                         java.lang.String method,
                                         MoleculeInterface mol)

loadStructure

public MoleculeInterface loadStructure(java.lang.String molecule_name,
                                       java.lang.String struct_name)
Parameters:
molecule_name - String
struct_name - String
Returns:
MoleculeInterface

deleteStructure

public boolean deleteStructure(java.lang.String mol_name,
                               java.lang.String struct_id)

deleteMolecule

public boolean deleteMolecule(java.lang.String name)

isError

public boolean isError()

addNewMethod

public boolean addNewMethod(java.lang.String Name,
                            java.lang.String notes,
                            boolean exp,
                            boolean fixedb,
                            boolean dft,
                            boolean effcore)

getSelectedRowFromQuery

java.util.HashMap getSelectedRowFromQuery(java.util.ArrayList query,
                                          java.lang.String key,
                                          java.lang.String value)
Parameters:
query - ArrayList
key - String
value - String
Returns:
HashMap