| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/chemteam/bio3d_rmsd/bio3d_rmsd/2.3.4 (this tool) |
| toolshed.g2.bx.psu.edu/repos/chemteam/bio3d_rmsd/bio3d_rmsd/2.3 |
| bio3d_rmsd |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| r-bio3d | 2.3_4 | package |
| Additional information about this tool |
Rscript '$__tool_directory__/rmsd.R'
'$dcdin'
'$pdbin'
#if $rmsd.sele == 'calpha':
"string"
"calpha"
#end if
#if $rmsd.sele == 'cbeta':
"string"
"cbeta"
#end if
#if $rmsd.sele == 'backbone':
"string"
"backbone"
#end if
#if $rmsd.sele == 'sidechain':
"string"
"sidechain"
#end if
#if $rmsd.sele == 'protein':
"string"
"protein"
#end if
#if $rmsd.sele == 'ligand':
"string"
"ligand"
#end if
#if $rmsd.sele == 'nucleic':
"string"
"nucleic"
#end if
#if $rmsd.sele == 'water':
"string"
"water"
#end if
#if $rmsd.sele == 'hyd':
"string"
"hyd"
#end if
#if $rmsd.sele == 'noh':
"string"
"noh"
#end if
#if $rmsd.sele == "loop":
"resno"
'$rmsd.res1'
'$rmsd.res2'
#end if
#if $rmsd.sele == "elety":
"elety"
'$rmsd.elety'
#end if
#if $rmsd.sele == "resid":
"resid"
'$rmsd.resid'
#end if
#if $rmsd.sele == "segid":
"segid"
'$rmsd.segid'
#end if
'$output'
'$rmsd_plot'
'$rmsd_hist_plot'
2>&1
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
pdbin: test.pdb rmsd|sele: calpha dcdin: test.dcd |
attributes: name |
test.dcd test.pdb name |