schrodinger.application.matsci.nano.sheet.CheckInput

Class CheckInput

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

Check user input.

Instance Methods

checkAll(self, element1, element2, bondlength, ncell1, edgetype1, ncell2, edgetype2, no_double_bonds, termfrag, min_term_frags, bilayersep, nbilayers, stacktype, bilayershift, 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__

Properties

[hide private]

Inherited from object: __class__

checkAll(self, element1, element2, bondlength, ncell1, edgetype1, ncell2, edgetype2, no_double_bonds, termfrag, min_term_frags, bilayersep, nbilayers, stacktype, bilayershift, 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
ncell1 (int) - number of cells along lattice side 1
edgetype1 (str) - type of edge for lattice side 1
ncell2 (int) - number of cells along lattice side 2
edgetype2 (str) - type of edge for lattice side 2
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
bilayersep (float) - bilayer separation
nbilayers (int) - number of bilayers
stacktype (str) - bilayer stacking type
bilayershift (float) - offset of bilayers in terms of the number of unit cells
logger (logging.getLogger) - output logger