Program Flow Control Opcodes
The opcodes in this section are linked below:
BGIN — loop BeGIN
Begin a command loop for minimizing a series of structures.
|
arg1 |
Number of passes through the |
|
0 |
Continue looping until some other termination condition—such as an end-of-file—is encountered. |
|
> 1 |
Execute this number of passes through the loop. |
|
arg2 |
Behavior if an error is encountered while in the loop |
|
0 |
Exit the program. |
|
1 |
Skip to the top of the next iteration. This option is useful if one is minimizing many diverse structures, some of which may lack appropriate parameters. |
|
2 |
Attempt to continue execution. |
END — loop END
End a command loop. Commands between the BGIN and END will be executed repetitively. BGIN/END loops cannot be nested.
REST — RESTart
This command, if placed into a command file, will try to restart a process that was interrupted by a system crash. Note that REST cannot be used with Monte Carlo runs at this time. Structures from failed Monte Carlo runs may be retrieved using the TOPN and TRED commands (see TOPN ). Retrieved structures may be appended to the results of other MC runs, then reminimized using the MULT command to give a globally unique set of conformers.
RWND — ReWiND file
Rewind the current input or output file and use it as input for subsequent commands. This has only been tested for MINI, LMCS, LMC2, and MBAE commands following the RWND.
Note: A READ command should occur after the a RWND command before commands which perform additional calculations on the structures present.
|
arg1 |
Which file is to be rewound |
|
0 |
The current output filename |
|
1 |
The current input filename |
|
arg2 |
Disposition of intermediate output |
|
0 |
Discard; at the end of program execution, there will be a single output file, typically named filename |
|
1 |
Keep intermediate output in separate files, typically named filename |
|
2 |
Keep all intermediate output, together with final output, in a single file, typically named filename |