schrodinger.test.stu.outcomes.compareDesmondSystems module

script used to compare two desmond systems

class schrodinger.test.stu.outcomes.compareDesmondSystems.System(fileName)

Bases: dict

A very basic class to hold cms data. Inherits the dict class to do most of the heavy lifting.

__init__(fileName)

Initializes the class by loading the cts of the filename

getFFIOblock()

Gets a dictionary of ffio block values

diff(other)

Returns a list of differences between self and other.

__contains__(key, /)

True if the dictionary has the specified key, else False.

__len__()

Return len(self).

clear() → None. Remove all items from D.

copy() → a shallow copy of D

fromkeys(value=None, /)

Create a new dictionary with keys from iterable and values set to value.

get(key, default=None, /)

Return the value for key if key is in the dictionary, else default.

items() → a set-like object providing a view on D’s items

keys() → a set-like object providing a view on D’s keys

pop(k[, d]) → v, remove specified key and return the corresponding value.

If key is not found, d is returned if given, otherwise KeyError is raised

popitem()

Remove and return a (key, value) pair as a 2-tuple.

Pairs are returned in LIFO (last-in, first-out) order. Raises KeyError if the dict is empty.

setdefault(key, default=None, /)

Insert key with a value of default if key is not in the dictionary.

Return the value for key if key is in the dictionary, else default.

update([E, ]**F) → None. Update D from dict/iterable E and F.

If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]

values() → an object providing a view on D’s values

schrodinger.test.stu.outcomes.compareDesmondSystems.compareDesmondSystems(filename1, filename2, log=None)

Function used to compare two desmond systems. Takes as arguments the file names of the two systems and an optional argument -log=loglocation. If the log file location is provided, differences are saved to file. Otherwise, they are printed to screen