| version 1.32 | version 1.33 |
|---|
| |
| An optional file basename argument (matching that passed to the \icommand{output} command) | An optional file basename argument (matching that passed to the \icommand{output} command) |
| causes .coor, .vel, and .xsc files to be read, | causes .coor, .vel, and .xsc files to be read, |
| assuming the format indicated by the \iparam{binaryoutput} parameter. | assuming the format indicated by the \iparam{binaryoutput} parameter. |
| | \item The ``\icommand{move}'' command repositions individual atoms, including fixed atoms. |
| | Arguments are a 1-based atom ID, ``to'' or ``by'', and a list of three numbers, |
| | e.g., ``move 1 by \{0.4 0.2 -0.1\}''. |
| | Atoms may not be moved by more than a single patch between ``run'' commands. |
| \item The ``\icommand{exit}'' command writes output files and exits cleanly. | \item The ``\icommand{exit}'' command writes output files and exits cleanly. |
| \item The ``\icommand{abort}'' command concatenates its arguments into | \item The ``\icommand{abort}'' command concatenates its arguments into |
| an error message and exits immediately without writing output files. | an error message and exits immediately without writing output files. |