DuIvyTools
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DuIvyTools (DIT) is a simple analysis and visualization tool for GROMACS result files (.xvg, .xpm, .ndx, .mdp).
This tool can perform data visualization and convertion, and may be able to cover daily simple tasks when analyzing results of molecular dynamics simulations by GROMACS.
Intro
The usage of DIT is similar to GMX, type dit
and followed by commands and
parameters, like:
dit xvg_show -f test.xvg
dit xpm_show -f test.xpm -ip
Type dit help
for more messages.
visit https://github.com/CharlesHahn/DuIvy/tree/master/Articles/20220310-DIT for more introductions in Chinese.
Install
This tool is a python3 library which you can install it by pip
.
pip install DuIvyTools
Commands
This tool contains quite a lot commands.
For XVG files:
xvg_show, xvg_compare, xvg_ave, xvg_mvave, xvg2csv, xvg_rama
xvg_show_distribution, xvg_show_stack, xvg_show_scatter
xvg_energy_compute, xvg_combine, xvg_ave_bar, xvg_box
For XPM files:
xpm_show, xpm2csv, xpm2gpl, xpm_combine
For NDX files:
ndx_show, ndx_rm_dup, ndx_rm, ndx_preserve
ndx_add, ndx_combine, ndx_rename
For MDP files:
mdp_gen
Cite
still working
- python test
- one item in column_select in xvg_ave_bar
- make the calculation of moving averages faster
- the location of ticks in xpm figure procesion
- add function of prolig trjconv and center calculation
- build a GUI maybe