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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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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