| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2022+galaxy2 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2022+galaxy1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2022+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2021.3+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2020.4+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2020.2+galaxy1 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2020.2+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2019.1.5 |
| toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj/gmx_trj/2019.1.4 |
| gmx_trj |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| gromacs | 2022 | package |
| Additional information about this tool |
#if $trj.trj_op == 'trjcat':
mkdir trajs &&
#set $file_count = 0 ## sets 1st input to 0
#set $file_list = []
#for $file_count, $file in enumerate($trj_input): ## enumerates each input file, starting from 0
#set $filename = "trajs/traj_%i.%s" % ($file_count, $file.ext)
#silent $file_list.append($filename)
ln -s '$file' '$filename' &&
#end for
## runs inputs from a repeat block. By choosing each input, this allows the user to select individual input files at a time, as well as ensure the proper order.
#for $traj_repeat in $trj.inputtrajs:
#for $file in $traj_repeat.trj_input:
#set $file_count = $file_count + 1 ## inputs from this repeat block will be numbered at + 1 ahead of inputs from first multiple select above
#set $filename = "trajs/traj_%i.%s" % ($file_count, $file.ext)
#silent $file_list.append($filename)
ln -s '$file' '$filename' &&
#end for
#end for
gmx trjcat
-f
#for $filename in $file_list:
'$filename'
#end for
$trj.cat
-e '$time.e'
#elif $trj.trj_op == 'trjconv':
ln -s '$ndx_input' ./index.ndx &&
ln -s '$str_input' ./str.${str_input.ext} &&
ln -s '$trj_input' ./traj.${trj_input.ext} &&
echo ## optionally pipe in the following
#if $trj.fit.fit != 'none':
'$trj.fit.index_fit'
#end if
#if $trj.pbc.pbc == 'cluster':
'$trj.pbc.index_cluster'
#end if
'$trj.index_center' '$trj.index_output' | gmx trjconv
-f ./traj.${trj_input.ext}
-s ./str.${str_input.ext}
#if $ndx_input:
-n ./index.ndx
#end if
#if $trj.index_center:
-center
#end if
#if $trj.sep:
-sep
-nzero 9 ## hopefully the traj has < 1 bn frames, or collection order will be wrong
#end if
-pbc $trj.pbc.pbc
-ur $trj.ur
-boxcenter $trj.boxcenter
-fit $trj.fit.fit
#if $time.e != -1:
-e '$time.e'
#end if
#if $trj.skip:
-skip $trj.skip
#end if
#end if
-b '$time.b'
-dt '$time.dt'
-o ./output.${output_format}
>> verbose.txt 2>&1
#if not $trj.sep:
&&
mv ./output.${output_format} '$output'
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
trj|trj_input: ['npt.xtc', 'nvt.xtc'] trj|cat: True trj|trj_op: trjcat time|b: 0 time|e: -1 time|dt: 0 |
name: value |
npt.xtc nvt.xtc value |
| Test-2 |
trj|trj_input: npt.xtc trj|inputtrajs_0|trj_input: nvt.xtc trj|cat: True trj|trj_op: trjcat output_format: xtc time|b: 0 time|e: -1 time|dt: 0 |
name: value |
npt.xtc nvt.xtc value |
| Test-3 |
trj|trj_input: npt.xtc trj|str_input: npt.tpr trj|ndx_input: index.ndx trj|index_output: 1 trj|index_center: 1 trj|pbc|pbc: mol trj|ur: tric time|b: 0 time|e: -1 time|dt: 0 |
name: value |
npt.xtc npt.tpr index.ndx value |
| Test-4 |
trj|trj_input: npt.xtc trj|str_input: npt.tpr trj|ndx_input: index.ndx trj|index_output: 1 trj|index_center: 1 trj|pbc|pbc: mol trj|ur: compact trj|skip: 2 time|b: 0 time|e: -1 time|dt: 0 |
name: value |
npt.xtc npt.tpr index.ndx value |
| Test-5 |
trj|trj_input: npt.xtc trj|str_input: npt.tpr trj|ndx_input: index.ndx trj|index_output: 0 trj|sep: sep output_format: pdb time|b: 0 time|e: -1 time|dt: 0 |
npt.xtc npt.tpr index.ndx |