Package schrodinger :: Package application :: Package matsci :: Module montecarlo :: Class ClashChecker

Class ClashChecker

                         object --+    
                                  |    
amorphous.BuilderWithClashDetection --+
                                      |
                                     ClashChecker

A builder used just for checking for clashes during Monte Carlo simulations

Instance Methods

[hide private]

checkForRings(self, struct)
Check for rings in struct and cache them

list

findRings(self, struct)
Return the cache of found rings - struct is not used because the structure may change coordinates but never bonding during an MC run.

Inherited from amorphous.BuilderWithClashDetection: __init__, buildingBlocksHaveRings, checkForIntraStructureClashes, colorByMolecule, findRingSpears, getClashes, getInfraStructure, log, removeIgnoredClashes

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

Static Methods

[hide private]

Inherited from amorphous.BuilderWithClashDetection: countClashes

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

checkForRings(self, struct)

Check for rings in struct and cache them

Parameters:

struct (schrodinger.structure.Structure) - The structure to check for rings

findRings(self, struct)

Return the cache of found rings - struct is not used because the structure may change coordinates but never bonding during an MC run. It is kept for API compatibility with the parent class.

Parameters:

struct - unused

Returns: list

The list of found rings

Overrides: amorphous.BuilderWithClashDetection.findRings