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setprop.pl
Usage
usage: setprop.pl [options] tag proptag [value]
options: [-dir datadir]
[-remove]
[-at index]
[-f file]
[-inx index]
Description
This script can be used to manually modify or add property values for
a structure ensemble. Required parameters are a tag identifying
the structure subset for which the property should be set and
a property tag to identify the property itself.
In order to set or change a single value the new value can be
given as the last argument while the option -at may
be used to specify the structure index. Alternatively a whole series
of data may be read from a file given with -f. The values
from the file are then set consecutively starting at index 1 unless a
different first index is given with -at. If the input file
contains multiple data fields per line, the first value of each
line is used by default, a different field index can be specifeid
with -inx.
The location of the ensemble directory may be given with -dir
if it is not the current directory.
setprop.pl can also be used to remove a
property and all its values from a data file. The
-remove option is available for this purpose. This option
should be used with care since there is no way to restore data once
it has been removed.
Options
- -help
- usage information
- -dir directory
- data directory
- -remove
- remove data for property
- -at index
- enter data at specific index
- -f file
- read data from external file
- -inx index
- column index for data when reading from external file
Examples
setprop.pl -dir data -at 4 sample etot 20.14
modifies the value for etot in the sample structure with the index 4
setprop.pl -dir data -f etot.data -inx 2 sample etot
sets etot values from the second column in the file etot.data
for structures associated with the sample tag