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File contactangle.py has 918 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
""" Module: ContactAngle
    ====================
"""
Severity: Major
Found in pytim/observables/contactangle.py - About 2 days to fix

Identical blocks of code found in 2 locations. Consider refactoring.
Open

    def _compute_observable(self, ka1, ka2):
        try:
            fg1 = self.observable.compute(self.g1, ka1)
        except:
            fg1 = self.observable.compute(self.g1)
Severity: Major
Found in pytim/observables/rdf.py and 1 other location - About 1 day to fix
pytim/observables/distributionfunction.py on lines 209..228

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 178.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Identical blocks of code found in 2 locations. Consider refactoring.
Open

    def _compute_observable(self, ka1, ka2):
        try:
            fg1 = self.observable.compute(self.g1, ka1)
        except:
            fg1 = self.observable.compute(self.g1)
Severity: Major
Found in pytim/observables/distributionfunction.py and 1 other location - About 1 day to fix
pytim/observables/rdf.py on lines 246..265

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 178.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

File interface.py has 572 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
Severity: Major
Found in pytim/interface.py - About 1 day to fix

Identical blocks of code found in 2 locations. Consider refactoring.
Open

        if len(fg1.shape) == 1 and len(fg2.shape) == 1:
            weights = np.outer(fg1, fg2)
        # both are (arrays of) vectors
        elif len(fg1.shape) == 2 and len(fg2.shape) == 2:
            # TODO: tests on the second dimension...
Severity: Major
Found in pytim/observables/rdf.py and 1 other location - About 6 hrs to fix
pytim/observables/distributionfunction.py on lines 232..239

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 101.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Identical blocks of code found in 2 locations. Consider refactoring.
Open

        if len(fg1.shape) == 1 and len(fg2.shape) == 1:
            weights = np.outer(fg1, fg2)
        # both are (arrays of) vectors
        elif len(fg1.shape) == 2 and len(fg2.shape) == 2:
            # TODO: tests on the second dimension...
Severity: Major
Found in pytim/observables/distributionfunction.py and 1 other location - About 6 hrs to fix
pytim/observables/rdf.py on lines 269..276

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 101.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Function _set_default_values has a Cognitive Complexity of 38 (exceeds 5 allowed). Consider refactoring.
Open

    def _set_default_values(self, generalized_coordinate, max_distance, nbins):

        self.dimensions = np.asarray(self.coords_in).shape[0]
        self.dimensions_out = np.asarray(self.coords_out).shape[0]
        self.generalized_coordinate = generalized_coordinate
Severity: Minor
Found in pytim/observables/distributionfunction.py - About 5 hrs to fix

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

ContactAngle has 40 functions (exceeds 20 allowed). Consider refactoring.
Open

class ContactAngle(object):
    """ ContactAngle class implementation that uses interfacial atoms to compute\
        droplet profiles and contact angles using different approaches.

        :param PYTIM             interface:   Compute the contact angle for this interface
Severity: Minor
Found in pytim/observables/contactangle.py - About 5 hrs to fix

Function _select_coords has a Cognitive Complexity of 34 (exceeds 5 allowed). Consider refactoring.
Open

    def _select_coords(self, use, bins):
        # return lists of array with coordinates falling into the bins that partition the symmetric coordinate.
        # The main idea is to use the instantaneous or stored cartesian coordinates (renamed so that z is always
        # the surface normal and, in case of cylyndrical symmetry, y points along the cylinder axis.
        # The cae of the histogram is different, because the relation, say (x,z) is not necessarily a function.
Severity: Minor
Found in pytim/observables/contactangle.py - About 5 hrs to fix

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 _set_default_values. (25)
Open

    def _set_default_values(self, generalized_coordinate, max_distance, nbins):

        self.dimensions = np.asarray(self.coords_in).shape[0]
        self.dimensions_out = np.asarray(self.coords_out).shape[0]
        self.generalized_coordinate = generalized_coordinate
Severity: Minor
Found in pytim/observables/distributionfunction.py by radon

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.

Source: http://radon.readthedocs.org/en/latest/intro.html

Cyclomatic complexity is too high in method _select_coords. (22)
Open

    def _select_coords(self, use, bins):
        # return lists of array with coordinates falling into the bins that partition the symmetric coordinate.
        # The main idea is to use the instantaneous or stored cartesian coordinates (renamed so that z is always
        # the surface normal and, in case of cylyndrical symmetry, y points along the cylinder axis.
        # The cae of the histogram is different, because the relation, say (x,z) is not necessarily a function.
Severity: Minor
Found in pytim/observables/contactangle.py by radon

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.

Source: http://radon.readthedocs.org/en/latest/intro.html

Cyclomatic complexity is too high in function centerbox. (18)
Open

def centerbox(universe,
              x=None,
              y=None,
              z=None,
              vector=None,
Severity: Minor
Found in pytim/utilities.py by radon

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.

Source: http://radon.readthedocs.org/en/latest/intro.html

File itim.py has 318 lines of code (exceeds 250 allowed). Consider refactoring.
Open

#!/usr/bin/python
# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding: utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
""" Module: itim
    ============
Severity: Minor
Found in pytim/itim.py - About 3 hrs to fix

Similar blocks of code found in 2 locations. Consider refactoring.
Open

class Velocity(Vector):
    """Atomic velocities"""

    def __init__(self, arg='xyz', **kwarg):
        Vector.__init__(self, arg)
Severity: Major
Found in pytim/observables/basic_observables.py and 1 other location - About 3 hrs to fix
pytim/observables/basic_observables.py on lines 322..336

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 66.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Similar blocks of code found in 2 locations. Consider refactoring.
Open

class Force(Vector):
    """Atomic forces"""

    def __init__(self, arg='xyz', **kwarg):
        Vector.__init__(self, None)
Severity: Major
Found in pytim/observables/basic_observables.py and 1 other location - About 3 hrs to fix
pytim/observables/basic_observables.py on lines 304..319

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 66.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Cyclomatic complexity is too high in method sample. (15)
Open

    def sample(self, g1=None, g2=None, kargs1=None, kargs2=None):
        kargs1 = kargs1 or {}
        kargs2 = kargs2 or {}
        self.n_frames += 1
        self.g2 = g2
Severity: Minor
Found in pytim/observables/distributionfunction.py by radon

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.

Source: http://radon.readthedocs.org/en/latest/intro.html

Similar blocks of code found in 2 locations. Consider refactoring.
Open

        if self.observable is not None:
            # determine weights, otherwise assumes number of atoms (default)
            fg1, fg2, error = self._compute_observable(ka1, ka2)

            if error is True:
Severity: Major
Found in pytim/observables/distributionfunction.py and 1 other location - About 3 hrs to fix
pytim/observables/rdf.py on lines 293..304

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 65.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

Similar blocks of code found in 2 locations. Consider refactoring.
Open

        if self.observable is not None:
            # determine weights, otherwise assumes number of atoms (default)
            fg1, fg2, error = self._compute_observable(ka1, ka2)

            if error is True:
Severity: Major
Found in pytim/observables/rdf.py and 1 other location - About 3 hrs to fix
pytim/observables/distributionfunction.py on lines 257..268

Duplicated Code

Duplicated code can lead to software that is hard to understand and difficult to change. The Don't Repeat Yourself (DRY) principle states:

Every piece of knowledge must have a single, unambiguous, authoritative representation within a system.

When you violate DRY, bugs and maintenance problems are sure to follow. Duplicated code has a tendency to both continue to replicate and also to diverge (leaving bugs as two similar implementations differ in subtle ways).

Tuning

This issue has a mass of 65.

We set useful threshold defaults for the languages we support but you may want to adjust these settings based on your project guidelines.

The threshold configuration represents the minimum mass a code block must have to be analyzed for duplication. The lower the threshold, the more fine-grained the comparison.

If the engine is too easily reporting duplication, try raising the threshold. If you suspect that the engine isn't catching enough duplication, try lowering the threshold. The best setting tends to differ from language to language.

See codeclimate-duplication's documentation for more information about tuning the mass threshold in your .codeclimate.yml.

Refactorings

Further Reading

File correlator.py has 302 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
""" Module: Correlator
    ==================
"""
Severity: Minor
Found in pytim/observables/correlator.py - About 3 hrs to fix

File profile.py has 299 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
""" Module: Profile
    ===============
"""
Severity: Minor
Found in pytim/observables/profile.py - About 3 hrs to fix
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