holeplot
¶
Description¶
It can be used to generate plots for outputs generated from hole. It generates plot of average radius with standard deviation as a function of axis-points. It also shows the distribution of residues that outlines the channel/cavity.
Command summary¶
gmx_clusterByFeatures holeplot [-h] [-i radius.dat] [-resplot]
[-o output.png] [-vplot]
[-csv output.csv] [-xmin XMIN]
[-xmax XMAX] [-endrad ENDRAD] [-ax Z]
[-gap 1] [-b 0] [-e -1] [-do 90]
[-rfreq 50] [-ymin YMIN] [-ymax YMAX]
[-fs 18] [-rlsize 10] [-wd 6] [-ht 6]
[-dpi 300]
Options¶
-i radius.dat
, --input radius.dat
¶
Name of input radius file. Radius file shoudl be obtained from hole
as an
output file.
-resplot
, --residues-plot
¶
Plot distributions of outlining residues to cavity/channel. By default, these distributions are not plotted. This option enables the plotting of distributions.
-o output.png
, --output output.png
¶
Name of the output plot file. The extension will be used to determine the output format.
- Following output formats (system dependent) might be available:
- ps : Postscript
- eps : Encapsulated Postscript
- pdf : Portable Document Format
- pgf : PGF code for LaTeX
- png : Portable Network Graphics
- raw : Raw RGBA bitmap
- rgba : Raw RGBA bitmap
- svg : Scalable Vector Graphics
- svgz : Scalable Vector Graphics
- jpg : Joint Photographic Experts Group
- jpeg : Joint Photographic Experts Group
- tif : Tagged Image File Format
- tiff : Tagged Image File Format
Note
To list the output formats, use gmx_clusterByFeatures holeplot -h
.
-csv output.csv
, --out-csv output.csv
¶
Output csv file. The radius as a function of axis-points in csv formatted file. This file can be read in external data-plotting program.
-vplot
, --violinplot
¶
In place of normal line-plot, it plots radius distribution as violins. It is useful because this plot gives distribution of radius values over entire trajectory for each axis-points
-xmin XMIN
, --axis-min XMIN
¶
Minimum value of axis point after which radius value will be considered for plot.
If not supplied, minimum axis value will be extracted from input radius file.
-xmax XMAX
, --axis-max XMAX
¶
Maximum value of axis point after which radius value will be discarded from plot.
If not supplied, maximum axis value will be extracted from input radius file.
-endrad ENDRAD
, --end-radius ENDRAD
¶
End/Opening radius.
If radius is larger than this value, radius will not considered
for average calculation and features output. This option value might be equal or
less than -endrad
value supplied with hole
sub-command.
-ax Z
, --axis Z
¶
Principal axis parallel to the channel or cavity.
-gap 1
, --gap 1
¶
Gap between axis-points in Angstroms
It should be either equal to or larger than -sample
value supplied
with hole
sub-command.
-b 0
, --begin 0
¶
First frame in time to read from the input file
-e -1
, --end -1
¶
Last frame in time to read from the input file.
By default ( -e -1
), all frames till the end will be read.
-do 90
, --data-occupancy 90
¶
Percentage of radius-data occupancy for axis-points. If an axis-point has radius-data less than this percentage of frames, the axis-point will not be considered for average calculation and features output.
This is critical for axis-points, which are at the opening of channel/cavity.
In several frames, radius-value could be missing and therefore, dataOccupancy
threshold could be used to discard those axis points with lots of missing
radius values over the trajectories.
-rfreq 50
, --residue-frequency 50
¶
Frequency percentage of residue occurrence during the simulations at a given axis points. If frequency is less than this threshold, it will not considered for plotting.
-ymin YMIN
, --y-axis-min YMIN
¶
Minimum value at Y-axis. If not supplied minimum value from data will be used. It can be useful to minimum and maximum values of Y-axis when several plots are compared together.
-ymax YMAX
, --y-axis-max YMAX
¶
Maximum value at Y-axis. If not supplied maximum value from data will be used. It can be useful to minimum and maximum values of Y-axis when several plots are compared together.
-rlsize 10
, --rlabel-size 10
¶
Fontsize of residue label along Y-axis
-fs 14
, --font-size 14
¶
Font-size of all texts in plot
-wd 8
, --width 8
¶
Width of plot in inch
-ht 8
, --height 8
¶
Height of plot in inch
-dpi 300
, --dpi 300
¶
Resolution of plot