These commands are used to build up the database.
Before running any command which modifies the database, it is suggested that you backup the database first.
It is also recommended that you use the 'Test' parameter to read in the data file first before modifying the database:
true: This will just read in the file and print out to the terminal the file information as interpreted. It is suggested that this information be checked before modifying the current database. Error can occur on reading and hopefully you can decipher where the problem lies.
false: The file will be read in and the database modified.
These are the parameters used in the commands:
'ReferenceName' is the name of the source type of this data (for example "Standard")
'FileName: The absolute location of the file to read in.
'Type': A catagory (for example, of substructures)
'Test': Just read in the appropriate file, without storing in the database.
Commands for entering thermodynamic information
Benson Filename ReferenceName Test: Reads in Benson thermodynamic information [BuildBensonTable].
Molecules Filename ReferenceName Test: Reads in molecules with their respective thermodynamic information [BuildThermoForMolecules]
SubstructureThermo Filename Type ReferenceName Test: Reads in thermodynamic information for a type of substructure [BuildThermoForSubStructures]
Commands to read in structural information:
Structures Filename ReferenceName Test: Reads in structure types (meta-atom names) [BuildStructureLibrary]
Substructures Filename ReferenceName Test: Reads in substructure types (can be more than one) [BuildSubStructureLibrary]
Commands to read in correction information:
SymmetryDefinition Filename Test: Reads in symmetry information [BuildSymmetryDefinition]
Vibrational Filename ReferenceName Test: Reads in vibrational frequency and symmetry for a substructure [ReadVibrationalModes]
DisassociationEnergy Filename ReferenceName Test: Read disassociation values for radicals [ReadDisassociationData]
Delete Database ReferenceName: Delete all reference name elements from database [BuildThermoForMolecules]
BondLengths Filename ReferenceName Test: Read in bond lengths [ReadBondLengthTable]
Table Filename: Build a calculation matrix for linear regression [BuildCalculationTable]
Initialize RootDirectory: Reads the standard benson tables (deprecated - not working)
These commands are used to build up the database.
Before running any command which modifies the database, it is suggested that you backup the database first.
It is also recommended that you use the 'Test' parameter to read in the data file first before modifying the database:
true: This will just read in the file and print out to the terminal the file information as interpreted. It is suggested that this information be checked before modifying the current database. Error can occur on reading and hopefully you can decipher where the problem lies.
false: The file will be read in and the database modified.
These are the parameters used in the commands:
'ReferenceName' is the name of the source type of this data (for example "Standard")
'FileName: The absolute location of the file to read in.
'Type': A catagory (for example, of substructures)
'Test': Just read in the appropriate file, without storing in the database.
Commands for entering thermodynamic information
Benson Filename ReferenceName Test: Reads in Benson thermodynamic information [BuildBensonTable].
Molecules Filename ReferenceName Test: Reads in molecules with their respective thermodynamic information [BuildThermoForMolecules]
SubstructureThermo Filename Type ReferenceName Test: Reads in thermodynamic information for a type of substructure [BuildThermoForSubStructures]
Commands to read in structural information:
Structures Filename ReferenceName Test: Reads in structure types (meta-atom names) [BuildStructureLibrary]
Substructures Filename ReferenceName Test: Reads in substructure types (can be more than one) [BuildSubStructureLibrary]
Commands to read in correction information:
SymmetryDefinition Filename Test: Reads in symmetry information [BuildSymmetryDefinition]
Vibrational Filename ReferenceName Test: Reads in vibrational frequency and symmetry for a substructure [ReadVibrationalModes]
DisassociationEnergy Filename ReferenceName Test: Read disassociation values for radicals [ReadDisassociationData]
Delete Database ReferenceName: Delete all reference name elements from database [BuildThermoForMolecules]
BondLengths Filename ReferenceName Test: Read in bond lengths [ReadBondLengthTable]
Table Filename: Build a calculation matrix for linear regression [BuildCalculationTable]
Initialize RootDirectory: Reads the standard benson tables (deprecated - not working)