SAVE command automatic

The result of any retrieval command in MAECIS is a set of chemical structures which is referred to as the "current set". If a second retrieval is made, the current set is moved into another internal storage area and is referred to as the "prior set". In this way, MAECIS automatically keeps track of at least two retrievals for the user. However, it is often necessary to establish several sets of molecules during a single computer session. In MAECIS, any number of sets can be retained using a SAVE command which allows the user to name and save any set of molecules created by a retrieval command. Any stored set in MAECIS can also be referenced in a subsequent FIND command. Thus, new sets can be generated from old sets through the find command s boolean operations. Sets retained with the SAVE command are in temporary memory. To make them permanent, the STORE and RESTORE commands are available to move sets to and from permanent disk files. 

The %Chk command in each job step specifies the name for the checkpoint file—one of Gaussian s scratch files—and it tells the program to save the file after the job finishes (normally, all scratch files are deleted automatically). The %NoSave command in the second job step tells the program to delete the checkpoint file after that step concludes even though %Chk has been included. 

Another useful feature is the command script. This built-in command language enables users to automatically perform calculations at a series of P, V, or T values that is, to submit a batch of calculations and save every set of results. Thus users can parameterize and initiate a set of calculations and walk away when they return, the data is ready to be analyzed - the real challenge ... 

For users who prefer to draw in new structures, the later versions of Chem Draw will deliver a SMILES notation which can be used via cut and paste commands, and ISIS Draw delivers a MOLfile which can be automatically converted to a SMILES file. ACD / LogP uses a proprietary drawing program, MolDraw, which is easy to learn and use. Entry by name in ACD is accomplished via a Dictionary with about 48,000 entries. Drawn structures can be saved to a file, but in version beta 0.9 of ACD/LogP there is no method of batch entry from either SMILES files or MDL MOLfiles. 

These files keep a record of a session. The simplest approach is not to use diary files but just to copy and paste the text of a Matlab session, but diary files can be useful because one can selectively save just certain commands. In order to start a diary file type diary (a default file called diary will be created in the current directory) or diary filename where filename is the name of the file. This automatically opens a file into which all subsequent commands used in a session, together with their results, are stored. To stop recording simply type diary off and to start again (in the same file) type diary on. 

The Solver is an Add-In, a separate software package. To save memory, it may not automatically be opened whenever you start Excel. If the Solver Add-in has already been opened, you will see the Solver... command in the Tools menu. If not, open the Solver Add-In by choosing Add-ins... from the Tools menu, check the box for the Solver, then press OK. 

What helps moderate this risk for doing hurt is for parents to accept that their child has now left the age of command (when he or she believed obedience was largely unquestioned and automatic) and entered the age of consent (when he or she now believes that authority can be questioned and obedience is a matter of choice). Now parents must often work through some degree of resistance (delay, complaint, argument, initial refusal) to get the cooperation they want. Resistance is both an attempt at independence and at saving face. "Before you get your way with me, fll try to get some of my way with you. If I don t, at least I ll get to have my say."... 

Carry out an Automatic Analysis using the Alt A command (see Note 9) and save your data as a GPR (GenePix Results) file using the Alt U command (see Note 10). 

Projects can automatically be backed up as you work. This will give you some security in case the original file is deleted or becomes corrupt. These. acd-bak files can be opened with the File > Open command and saved. Backup files can be automatically created every time you save the project if the Create project file backups on save (.acd-bak) item is selected in the Preferences dialog on the General tab (Options > Preferences). More information on project preferences can be found in the appendix. 

Finally, attention must be paid to the user interface. Unfortunately, more sophisticated graphic features usually hinder portability. So we chose to implement a text oriented, menu driven interface that allows automatic command sequence recording and use of command sequences ("scripts") to accommodate beginners and advanced users. Synthesis parameters (e.g., minimum savings for merging, number and type of functional units allowed, file names, etc.) are recorded as VHDL attributes and kept in separate files. 

---