schrodinger.application.jaguar.jaguar

Module jaguar_diff

Classes for parsing Jaguar output files and accessing output properties programmatically.

Classes

CaseInsensitiveString
A class that behaves like a regular string except that comparisons are done on a case insensitive basis.

Functions

[hide private]

compare_float(a, b, precision)
Compare two floats to the specified precision.

compare_angle(a, b, precision)
Compare two angles to the specified precision, taking into account modulo 360 being equivalent.

_diff(a, b, short_circuit=False, factor=1.0)
A general function for comparing the attributes of two objects.

Variables

[hide private]

_FLOAT_PRECISION = 1

_LIST_PRECISION = 2

_SIMPLE = 0
hash(x)

__package__ = 'schrodinger.application.jaguar'

Function Details

[hide private]

compare_angle(a, b, precision)


Compare two angles to the specified precision,
taking into account modulo 360 being equivalent.
We also don't care about the sign.

@rtype = int
@return = { 0 if angles considered equivalent
          { 1 if angles considered different

_diff(a, b, short_circuit=False, factor=1.0)


A general function for comparing the attributes of two objects.

Return a set of attribute names that fail the equality test.

The interface the objects must provide is as follows:
    1) A list of _Attribute instances stored under the attribute name
       '_attributes'.
    2) A named attribute for any named precision in _Attributes that
       have float or list comparisons.

Parameters

short_circuit (bool)
    If True, return as soon as a difference is found.

factor (float)
    A constant factor to use to loosen floating point comparisons by.