schrodinger.application.matsci.nano.check module¶
Classes and functions for checking nanostructure input.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.matsci.nano.check.
CheckInput
¶ Bases:
object
Check user input.
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DEFAULTMSG
= '\n You have specified a value for flag %s that is not supported. Values\n must be %s. Proceeding with the default value of %s.'¶
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MIDFIX
= '-'¶
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checkElements
(element1, element2, logger=None)¶
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checkBondlength
(bondlength, logger=None)¶
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checkEdgetypes
(edgetype1, edgetype2, logger=None)¶
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checkCellDims
(ncell1, ncell2, logger=None)¶
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checkTermFrag
(termfrag, logger=None)¶
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checkBilayerSep
(bilayersep, logger=None)¶
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checkNumBilayers
(nbilayers, logger=None)¶
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checkBilayerStackType
(stacktype, logger=None)¶
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checkBilayerShift
(bilayershift, logger=None)¶
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checkIndicies
(nindex, mindex, logger=None)¶ Check n-index and m-index.
Parameters: - nindex (int) – the first chiral index
- mindex (int) – the second chiral index
- logger (logging.getLogger) – output logger
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checkNumCells
(ncells, logger=None)¶ Check the number of unit cells.
Parameters: - ncells (int) – the number of unit cells
- logger (logging.getLogger) – output logger
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checkUpToIndex
(up_to_nindex, up_to_mindex, logger=None)¶ Check the enumeration options.
Parameters: - up_to_nindex (bool) – enumerate on the n-index
- up_to_mindex (bool) – enumerate on the m-index
- logger (logging.getLogger) – output logger
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checkNumWalls
(nwalls, logger=None)¶ Check the number of walls.
Parameters: - nwalls (int) – the number of walls
- logger (logging.getLogger) – output logger
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checkWallSep
(wallsep, logger=None)¶ Check the desired wall separation.
Parameters: - wallsep (float) – wall separation in Angstrom
- logger (logging.getLogger) – output logger
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checkMaeExt
(infile)¶ Check that the infile has a supported Maestro extension.
Parameters: infile (str) – file name to check Return type: str Returns: outfile, if infile is bad return its basename plus constants.DEFAULT_MAE_EXT
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checkExistingFile
(infile)¶ Check if the infile already exists and find a new name if it does.
Parameters: infile (str) – file name to check Return type: str Returns: outfile, if infile is bad return new file name
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__class__
¶ alias of
builtins.type
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__delattr__
¶ Implement delattr(self, name).
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__dict__
= mappingproxy({'__module__': 'schrodinger.application.matsci.nano.check', '__doc__': '\n Check user input.\n ', 'DEFAULTMSG': '\n You have specified a value for flag %s that is not supported. Values\n must be %s. Proceeding with the default value of %s.', 'MIDFIX': '-', 'checkElements': <function CheckInput.checkElements>, 'checkBondlength': <function CheckInput.checkBondlength>, 'checkEdgetypes': <function CheckInput.checkEdgetypes>, 'checkCellDims': <function CheckInput.checkCellDims>, 'checkTermFrag': <function CheckInput.checkTermFrag>, 'checkBilayerSep': <function CheckInput.checkBilayerSep>, 'checkNumBilayers': <function CheckInput.checkNumBilayers>, 'checkBilayerStackType': <function CheckInput.checkBilayerStackType>, 'checkBilayerShift': <function CheckInput.checkBilayerShift>, 'checkIndicies': <function CheckInput.checkIndicies>, 'checkNumCells': <function CheckInput.checkNumCells>, 'checkUpToIndex': <function CheckInput.checkUpToIndex>, 'checkNumWalls': <function CheckInput.checkNumWalls>, 'checkWallSep': <function CheckInput.checkWallSep>, 'checkMaeExt': <function CheckInput.checkMaeExt>, 'checkExistingFile': <function CheckInput.checkExistingFile>, '__dict__': <attribute '__dict__' of 'CheckInput' objects>, '__weakref__': <attribute '__weakref__' of 'CheckInput' objects>})¶
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__dir__
() → list¶ default dir() implementation
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__eq__
¶ Return self==value.
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__format__
()¶ default object formatter
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__ge__
¶ Return self>=value.
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__getattribute__
¶ Return getattr(self, name).
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__gt__
¶ Return self>value.
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__hash__
¶ Return hash(self).
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
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__le__
¶ Return self<=value.
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__lt__
¶ Return self<value.
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__module__
= 'schrodinger.application.matsci.nano.check'¶
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__ne__
¶ Return self!=value.
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__new__
()¶ Create and return a new object. See help(type) for accurate signature.
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__reduce__
()¶ helper for pickle
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__reduce_ex__
()¶ helper for pickle
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__repr__
¶ Return repr(self).
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__setattr__
¶ Implement setattr(self, name, value).
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__sizeof__
() → int¶ size of object in memory, in bytes
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__str__
¶ Return str(self).
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__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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__weakref__
¶ list of weak references to the object (if defined)
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