schrodinger.application.watermap.watermap_inp module¶
This is a class that generates watermap input files and runs them through jobcontrol. This also supports all the options in GUI.
Copyright Schrodinger, LLC. All rights reserved.
-
schrodinger.application.watermap.watermap_inp.
print_deprecate
(option, opt, value, parser)¶
-
class
schrodinger.application.watermap.watermap_inp.
WaterMapInput
(protein_st, ligand_st, **kwargs)¶ Bases:
object
-
__init__
(protein_st, ligand_st, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
-
update
(**kwargs)¶ updates states of options
-
reorder_solute
(st)¶ reorder atoms so that the very first atom is located close to origin to prevent solute to be shifted to other images.
-
createTip4pFfio
(ct)¶
-
make_canonical_solvent
(st)¶ Fix atomic order to O H H
-
prepareStructures
()¶ Prepare -solute, -protein, -ligand.mae files.
-
writeMSJ
()¶ Write multisim file
-
write
(jobname, suffix='maegz', hostname=None, cpus=None)¶ Call all write functions
Parameters: - jobname (str) – The name of the job in the command example
- suffix (str) – The file extension for the input file
- hostname (str) – The name of the host in the command example
- cpus (int) – The number of cpus in the command example
-
run
(jobname, host, cpu)¶ Run WaterMap Job
-
-
schrodinger.application.watermap.watermap_inp.
main
(opt)¶