table of contents
freesasa(1) | FreeSASA man page | freesasa(1) |
NAME¶
FreeSASA - calculate Solvent Accessible Surface Areas from PDB files
SYNOPSIS¶
freesasa PDB-FILE ... [ --shrake-rupley |
--lee-richards
--probe-radius=NUMBER
--resolution=INTEGER --n-threads=INTEGER
--radius-from-occupancy | --config-file=FILE |
--radii=protor|naccess
--separate-models | --join-models
--hetatm --hydrogen
--separate-chains | --chain-groups=STRING ...
--unknown=guess|skip|halt
--cif
--output=FILE --error-file=FILE
--no-warnings
--select=STRING ...
--format=log|res|seq|pdb|rsa|xml|json
...
--depth=structure|chain|residue|atom ]
freesasa [options] < PDB-FILE
freesasa (--help | --version | --deprecated)
DESCRIPTION¶
Calculate the Solvent Accessible Surface Area (SASA) of biomolecules from PDB files using either Lee & Richards' or Shrake & Rupley's algorithms.
Report bugs to: https://github.com/mittinatten/freesasa/issues
Home page: http://freesasa.github.io
OPTIONS¶
Parameters¶
- -S, --shrake-rupley
- Use Shrake & Rupley algorithm
- -L, --lee-richards
- Use Lee & Richards algorithm [default]
- -p, --probe-radius NUMBER
- Set probe radius in Angstroms [default: 1.40 Å]
- -n, --resolution INTEGER
- Set resolution for calculation.
S&R: number of test points/atom [default: 100],
L&R: slices/atom [default: 20]. - -t, --n-threads INTEGER
- Number of threads to use [default: 2]
Atom radii and classes (maximum one of the following)¶
- -O, --radius-from-occupancy
- Read atomic radii from Occupancy in PDB input
- -c, --config-file FILE
- Clasifier to determine radii and classes. Example files in 'share/'
- --radii protor|naccess
- Use either ProtOr or NACCESS radii and classes [defatul: protor]
Input options¶
- --cif
- Input is in mmCIF format
- -H, --hetatm
- Include HETATM entries from input
- -Y, --hydrogen
- Include hydrogen atoms, suppress warnings with -w
- -m, --join-models
- Join all MODELs in input into one structure
- -C, --separate-chains
- Calculate SASA for each chain separately
- -M, --separate-models
- Calculate SASA for each MODEL separately
- --unknown guess|skip|halt
- When unknown atom is encountered, either guess its radius/class, skip it, or halt. [default: guess]
- -g, --chain-groups LIST
- Each group will be treated separately.
- Examples:
'-g A', '-g A+B', '-g A -g B', '-g AB+CD'
Output options¶
- -w, --no-warnings
- Skip most warnings
- -o, --output FILE
- Output file
- -e, --error-file FILE
- Redirect errors and warnings to file
- -f, --format log|res|seq|pdb|rsa|cif|xml|json
- Output format, can be repeated. [default: log]
- -d, --depth structure|chain|residue|atom
- Depth of JSON and XML output [default: chain]
- --select COMMAND
- Select atoms using Pymol select syntax, can be repeated.
- Examples:
--select "AR, resn ala+arg", --select "chain_A, chain A"
Deprecated¶
These options have been replaced and will disappear in later versions
- --rsa
- Equivalent to --format=rsa
- -B, --print-as-B-values
- Equivalent to --format=pdb
- -r, --foreach-residue-type
- Equivalent to --format=res
- -R, --foreach-residue
- Equivalent to --format=seq
- -l, --no-log
- Log suppressed if other format selected. Option has no effect.
2017 | 2.1.2 |