schrodinger.pipeline.input module¶
Classes for writing Pipeline input files.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.pipeline.input.
Writer
(filename=None, comment=None)[source]¶ Bases:
object
Class for writing pipeline input files.
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__init__
(filename=None, comment=None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
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addVar
(vname, vclass, data, comment=None)[source]¶ Add a variable of name
vname
and classvclass
. Forvclass
of “PhaseDB” and “Grid”,data
should be a single path; forvclass
of “Structures”,data
should be a list of files.The argument
comment
is ignored.
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class
schrodinger.pipeline.input.
LinearWriter
(filename, comment=None)[source]¶ Bases:
schrodinger.pipeline.input.Writer
Class for writing linear stage maps (ones with no branches).
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__init__
(filename, comment=None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
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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.
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userOutput
(varname)¶ Append output parameter descriptors to
self.userouts
.
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write
(filename=None)¶ Serialize the job parameters to a file.
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