schrodinger.pipeline.input module

Classes for writing Pipeline input files.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.pipeline.input.Writer(filename=None, comment=None)[source]

Bases: object

Class for writing pipeline input files.

__init__(filename=None, comment=None)[source]
write(filename=None)[source]

Serialize the job parameters to a file.

addVar(vname, vclass, data, comment=None)[source]

Add a variable of name vname and class vclass. For vclass of “PhaseDB” and “Grid”, data should be a single path; for vclass of “Structures”, data should be a list of files.

The argument comment is ignored.

userOutput(varname)[source]

Append output parameter descriptors to self.userouts.

setStructureOutput(varname)[source]

Set structure output to varname (overwriting the previous one, if any). The structures from this variable will be imported into Maestro when incorporating.

addStage(sname, sclass, inputs, outputs, keywords=None, comment=None)[source]

Add a stage.

The comment argument is ignored.

class schrodinger.pipeline.input.LinearWriter(filename, comment=None)[source]

Bases: schrodinger.pipeline.input.Writer

Class for writing linear stage maps (ones with no branches).

__init__(filename, comment=None)[source]
addVar(vname, vclass, files, comment=None)[source]
addStage(sname, sclass, output, keywords=None, comment=None)[source]
setStructureOutput(varname)

Set structure output to varname (overwriting the previous one, if any). The structures from this variable will be imported into Maestro when incorporating.

userOutput(varname)

Append output parameter descriptors to self.userouts.

write(filename=None)

Serialize the job parameters to a file.