Package schrodinger :: Package application :: Package matsci :: Package nano :: Module tube :: Class CheckInput

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Class CheckInput

      object --+    
               |    
check.CheckInput --+
                   |
                  CheckInput

Check user input.

Instance Methods

checkAll(self, element1, element2, bondlength, nindex, mindex, ncells, no_double_bonds, termfrag, min_term_frags, up_to_nindex, up_to_mindex, nwalls, wallsep, logger=None)
Manage all checks.

Inherited from check.CheckInput: checkBilayerSep, checkBilayerShift, checkBilayerStackType, checkBondlength, checkCellDims, checkEdgetypes, checkElements, checkExistingFile, checkIndicies, checkMaeExt, checkNumBilayers, checkNumCells, checkNumWalls, checkTermFrag, checkUpToIndex, checkWallSep

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

Inherited from check.CheckInput: DEFAULTMSG, MIDFIX

Properties

Inherited from object: __class__

Method Details

checkAll(self, element1, element2, bondlength, nindex, mindex, ncells, no_double_bonds, termfrag, min_term_frags, up_to_nindex, up_to_mindex, nwalls, wallsep, logger=None)

Manage all checks.

Parameters:

element1 (str) - elemental symbol of the first atom
element2 (str) - elemental symbol of the second atom
bondlength (float) - bond length between the first and second atoms in Angstrom
nindex (int) - first chiral index
mindex (int) - second chiral index
ncells (int) - number of unit cells
no_double_bonds (bool) - disable the formation of double bonds
termfrag (str) - terminate the lattice with a given fragment
min_term_frags (bool) - minimize the geometry of terminating fragments
up_to_nindex (bool) - enumerate nanotube structures on the n-index
up_to_mindex (bool) - enumerate nanotube structures on the m-index
nwalls (int) - number of walls in a multi-wall nanotube
wallsep (float) - wall separation in Angstrom for a multi-wall nanotube
logger (logging.getLogger) - output logger