File interface.py
has 569 lines of code (exceeds 250 allowed). Consider refactoring. Open
# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding: utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
from abc import ABCMeta, abstractmethod
import numpy as np
from .properties import _create_property
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Cyclomatic complexity is too high in method _center. (9) Open
@staticmethod
def _center(group, direction, halfbox_shift=False):
"""
Centers the liquid slab in the simulation box.
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Cyclomatic Complexity
Cyclomatic Complexity corresponds to the number of decisions a block of code contains plus 1. This number (also called McCabe number) is equal to the number of linearly independent paths through the code. This number can be used as a guide when testing conditional logic in blocks.
Radon analyzes the AST tree of a Python program to compute Cyclomatic Complexity. Statements have the following effects on Cyclomatic Complexity:
Construct | Effect on CC | Reasoning |
---|---|---|
if | +1 | An if statement is a single decision. |
elif | +1 | The elif statement adds another decision. |
else | +0 | The else statement does not cause a new decision. The decision is at the if. |
for | +1 | There is a decision at the start of the loop. |
while | +1 | There is a decision at the while statement. |
except | +1 | Each except branch adds a new conditional path of execution. |
finally | +0 | The finally block is unconditionally executed. |
with | +1 | The with statement roughly corresponds to a try/except block (see PEP 343 for details). |
assert | +1 | The assert statement internally roughly equals a conditional statement. |
Comprehension | +1 | A list/set/dict comprehension of generator expression is equivalent to a for loop. |
Boolean Operator | +1 | Every boolean operator (and, or) adds a decision point. |
Interface
has 21 functions (exceeds 20 allowed). Consider refactoring. Open
class Interface(object):
""" The Interface metaclass. Classes for interfacial determination
(ITIM, GITIM,...) are derived from this one
"""
__metaclass__ = ABCMeta
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Cyclomatic complexity is too high in method label_group. (8) Open
def label_group(self,
group,
beta=None,
layer=None,
cluster=None,
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Cyclomatic Complexity
Cyclomatic Complexity corresponds to the number of decisions a block of code contains plus 1. This number (also called McCabe number) is equal to the number of linearly independent paths through the code. This number can be used as a guide when testing conditional logic in blocks.
Radon analyzes the AST tree of a Python program to compute Cyclomatic Complexity. Statements have the following effects on Cyclomatic Complexity:
Construct | Effect on CC | Reasoning |
---|---|---|
if | +1 | An if statement is a single decision. |
elif | +1 | The elif statement adds another decision. |
else | +0 | The else statement does not cause a new decision. The decision is at the if. |
for | +1 | There is a decision at the start of the loop. |
while | +1 | There is a decision at the while statement. |
except | +1 | Each except branch adds a new conditional path of execution. |
finally | +0 | The finally block is unconditionally executed. |
with | +1 | The with statement roughly corresponds to a try/except block (see PEP 343 for details). |
assert | +1 | The assert statement internally roughly equals a conditional statement. |
Comprehension | +1 | A list/set/dict comprehension of generator expression is equivalent to a for loop. |
Boolean Operator | +1 | Every boolean operator (and, or) adds a decision point. |
Function _define_cluster_group
has a Cognitive Complexity of 16 (exceeds 5 allowed). Consider refactoring. Open
def _define_cluster_group(self):
self.universe.atoms.pack_into_box()
self.cluster_group = self.universe.atoms[:0] # empty
if (self.cluster_cut is not None):
cluster_cut = float(self.cluster_cut[0])
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Cognitive Complexity
Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.
A method's cognitive complexity is based on a few simple rules:
- Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
- Code is considered more complex for each "break in the linear flow of the code"
- Code is considered more complex when "flow breaking structures are nested"
Further reading
Cyclomatic complexity is too high in method _define_cluster_group. (7) Open
def _define_cluster_group(self):
self.universe.atoms.pack_into_box()
self.cluster_group = self.universe.atoms[:0] # empty
if (self.cluster_cut is not None):
cluster_cut = float(self.cluster_cut[0])
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Cyclomatic Complexity
Cyclomatic Complexity corresponds to the number of decisions a block of code contains plus 1. This number (also called McCabe number) is equal to the number of linearly independent paths through the code. This number can be used as a guide when testing conditional logic in blocks.
Radon analyzes the AST tree of a Python program to compute Cyclomatic Complexity. Statements have the following effects on Cyclomatic Complexity:
Construct | Effect on CC | Reasoning |
---|---|---|
if | +1 | An if statement is a single decision. |
elif | +1 | The elif statement adds another decision. |
else | +0 | The else statement does not cause a new decision. The decision is at the if. |
for | +1 | There is a decision at the start of the loop. |
while | +1 | There is a decision at the while statement. |
except | +1 | Each except branch adds a new conditional path of execution. |
finally | +0 | The finally block is unconditionally executed. |
with | +1 | The with statement roughly corresponds to a try/except block (see PEP 343 for details). |
assert | +1 | The assert statement internally roughly equals a conditional statement. |
Comprehension | +1 | A list/set/dict comprehension of generator expression is equivalent to a for loop. |
Boolean Operator | +1 | Every boolean operator (and, or) adds a decision point. |
Function _center
has a Cognitive Complexity of 10 (exceeds 5 allowed). Consider refactoring. Open
def _center(group, direction, halfbox_shift=False):
"""
Centers the liquid slab in the simulation box.
The algorithm tries to avoid problems with the definition
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Cognitive Complexity
Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.
A method's cognitive complexity is based on a few simple rules:
- Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
- Code is considered more complex for each "break in the linear flow of the code"
- Code is considered more complex when "flow breaking structures are nested"
Further reading
Function center_system
has a Cognitive Complexity of 9 (exceeds 5 allowed). Consider refactoring. Open
def center_system(symmetry, group, direction, planar_to_origin=False):
if symmetry == 'planar':
utilities.centerbox(group.universe, center_direction=direction)
Interface._center(group, direction, halfbox_shift=True)
utilities.centerbox(group.universe, center_direction=direction)
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Cognitive Complexity
Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.
A method's cognitive complexity is based on a few simple rules:
- Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
- Code is considered more complex for each "break in the linear flow of the code"
- Code is considered more complex when "flow breaking structures are nested"
Further reading
Function label_group
has a Cognitive Complexity of 8 (exceeds 5 allowed). Consider refactoring. Open
def label_group(self,
group,
beta=None,
layer=None,
cluster=None,
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Cognitive Complexity
Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.
A method's cognitive complexity is based on a few simple rules:
- Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
- Code is considered more complex for each "break in the linear flow of the code"
- Code is considered more complex when "flow breaking structures are nested"
Further reading
Function label_group
has 5 arguments (exceeds 4 allowed). Consider refactoring. Open
def label_group(self,
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Function writepdb
has 5 arguments (exceeds 4 allowed). Consider refactoring. Open
def writepdb(self,
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Function label_planar_sides
has a Cognitive Complexity of 7 (exceeds 5 allowed). Consider refactoring. Open
def label_planar_sides(self):
""" Assign to all layers a label (the beta tempfactor)
that can be used in pdb files. Additionally, set
the new layers and sides.
"""
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Cognitive Complexity
Cognitive Complexity is a measure of how difficult a unit of code is to intuitively understand. Unlike Cyclomatic Complexity, which determines how difficult your code will be to test, Cognitive Complexity tells you how difficult your code will be to read and comprehend.
A method's cognitive complexity is based on a few simple rules:
- Code is not considered more complex when it uses shorthand that the language provides for collapsing multiple statements into one
- Code is considered more complex for each "break in the linear flow of the code"
- Code is considered more complex when "flow breaking structures are nested"
Further reading
Refactor this function to reduce its Cognitive Complexity from 16 to the 15 allowed. Open
def _define_cluster_group(self):
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Cognitive Complexity is a measure of how hard the control flow of a function is to understand. Functions with high Cognitive Complexity will be difficult to maintain.
See
Line too long (93 > 79 characters) Open
... interface = method(u,group=DPC,molecular=False,alpha=2.5,_noextrapoints=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (120 > 79 characters) Open
>>> inter = pytim.SASA( g, alpha=2.5, max_layers=2, cluster_cut=3.5, biggest_cluster_only=False, molecular=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (81 > 79 characters) Open
x_labels, x_counts, _ = utilities.do_cluster_analysis_dbscan(
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (108 > 79 characters) Open
>>> interface = pytim.ITIM(u, alpha=1.5,group=oxygens, max_layers=1,multiproc=False,molecular=False)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (96 > 79 characters) Open
... if not np.all(np.isclose(inter.atoms.positions[0], ref.atoms.positions[0])):
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (93 > 79 characters) Open
... interface = method(u,group=DPC,molecular=False,alpha=2.5,_noextrapoints=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (119 > 79 characters) Open
>>> inter = pytim.SASA( g, alpha=2.5, max_layers=2, cluster_cut=3.5, biggest_cluster_only=True, molecular=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (92 > 79 characters) Open
... raise RuntimeError("mdtraj available, but a general exception happened")
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (103 > 79 characters) Open
Warning: the option biggest_cluster_only has no effect without setting cluster_cut, ignoring it
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (97 > 79 characters) Open
... interface = method(u,group=oxygens,molecular=False,alpha=2.5,_noextrapoints=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (97 > 79 characters) Open
... interface = method(u,group=oxygens,molecular=False,alpha=2.5,_noextrapoints=True)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (82 > 79 characters) Open
"(float) distance cut to calculate the surface clusters")
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
At least two spaces before inline comment Open
if len(self._layers) == 0: return self._layers # an empty atom group
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Separate inline comments by at least two spaces.
An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.
Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).
Okay: x = x + 1 # Increment x
Okay: x = x + 1 # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1 #Increment x
E262: x = x + 1 # Increment x
E265: #Block comment
E266: ### Block comment
Line too long (80 > 79 characters) Open
... _a = u.trajectory[1] # we make sure we load the second frame
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (87 > 79 characters) Open
... print("MDAnalysis and mdtraj atomic positions do not coincide")
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Multiple statements on one line (colon) Open
if len(self._layers) == 0: return self._layers # an empty atom group
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Compound statements (on the same line) are generally discouraged.
While sometimes it's okay to put an if/for/while with a small body
on the same line, never do this for multi-clause statements.
Also avoid folding such long lines!
Always use a def statement instead of an assignment statement that
binds a lambda expression directly to a name.
Okay: if foo == 'blah':\n do_blah_thing()
Okay: do_one()
Okay: do_two()
Okay: do_three()
E701: if foo == 'blah': do_blah_thing()
E701: for x in lst: total += x
E701: while t < 10: t = delay()
E701: if foo == 'blah': do_blah_thing()
E701: else: do_non_blah_thing()
E701: try: something()
E701: finally: cleanup()
E701: if foo == 'blah': one(); two(); three()
E702: do_one(); do_two(); do_three()
E703: do_four(); # useless semicolon
E704: def f(x): return 2*x
E731: f = lambda x: 2*x
Line too long (90 > 79 characters) Open
>>> # check that using the biggest_cluster_only option without setting cluster_cut
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (83 > 79 characters) Open
>>> interface = pytim.ITIM(u, alpha=100000.0, max_layers=1,multiproc=False)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (99 > 79 characters) Open
>>> interface = pytim.ITIM(oxygens, alpha=1.5,max_layers=1,multiproc=False,molecular=False)
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (89 > 79 characters) Open
... print ("MDAnalysis and mdtraj surface atoms do not coincide")
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
Line too long (84 > 79 characters) Open
else: # we still filter out molecules which do not belong to any cluster
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Limit all lines to a maximum of 79 characters.
There are still many devices around that are limited to 80 character
lines; plus, limiting windows to 80 characters makes it possible to
have several windows side-by-side. The default wrapping on such
devices looks ugly. Therefore, please limit all lines to a maximum
of 79 characters. For flowing long blocks of text (docstrings or
comments), limiting the length to 72 characters is recommended.
Reports error E501.
At least two spaces before inline comment Open
else: # we still filter out molecules which do not belong to any cluster
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Separate inline comments by at least two spaces.
An inline comment is a comment on the same line as a statement.
Inline comments should be separated by at least two spaces from the
statement. They should start with a # and a single space.
Each line of a block comment starts with a # and a single space
(unless it is indented text inside the comment).
Okay: x = x + 1 # Increment x
Okay: x = x + 1 # Increment x
Okay: # Block comment
E261: x = x + 1 # Increment x
E262: x = x + 1 #Increment x
E262: x = x + 1 # Increment x
E265: #Block comment
E266: ### Block comment