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Parameters
Pressing the Pass-Band Filtered Trajectory button will pop up the dialog shown on figure 4.41
Figure 4.41:
The dialog from where the PBFT analysis will be set up and run.
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The following input fields controls the parameters for the PBFT analysis:
- Trajectory file
Format: string
Default: traj_file where traj_file is the name of the loaded trajectory
Description: the value of this widget can not be changed. It just recalls for information purpose the name
of the trajectory file loaded for the analysis.
- Frame selection
Format: string
Default: 1:traj_length:1 where traj_length is the number of frames of the trajectory.
Description: this widget allows to select the trajectory frames that will be used for the analysis. This must
be a string of the form:
first:last:step
where first is an integer specifying the first frame number to consider, last is an integer specifying the last
frame number to consider and step is an integer specifying the step number between two frames.
For example,
- 2:10:3 will select the frames 2, 5 and 8.
- 1:5:1 will select the frames 1, 2, 3, 4 and 5.
- Pass-band filter
Format: string
Default: 0.0:1000.0
Description: this widget allows to specify respectively the minimum and maximum frequencies for the pass-band filter.
The entered value must have the following format:
fmin:fmax
where fmin and fmax are respectively the minimum and maximum frequencies in THz of the pass-band filter.
- Subset selection
Format: subset selection string
Default: all
Description: this widget allows the selection of a subset of the system for the analysis.
See Section 4.2.2.1 for more details.
- PBFT Output file
Format: string
Default: PBFT_traj_file.nc where traj_file.nc is the name of the input trajectory
Description: this widget allows to enter the name of the NetCDF output file of the PBFT analysis.
Next: Output
Up: Pass-Band Filtered Trajectory
Previous: Theory and implementation
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pellegrini eric
2009-10-06