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Function build_mixture_prmtop has a Cognitive Complexity of 42 (exceeds 5 allowed). Consider refactoring.
Open

def build_mixture_prmtop(
    mol2_filenames,
    frcmod_filenames,
    box_filename,
    prmtop_filename,
Severity: Minor
Found in protons/app/amber.py - About 6 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

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

def render_git_describe(pieces):
    """TAG[-DISTANCE-gHEX][-dirty].

    Like 'git describe --tags --dirty --always'.
Severity: Major
Found in protons/_version.py and 1 other location - About 6 hrs to fix
versioneer.py on lines 1326..1343

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 100.

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 render_git_describe(pieces):
    """TAG[-DISTANCE-gHEX][-dirty].

    Like 'git describe --tags --dirty --always'.
Severity: Major
Found in versioneer.py and 1 other location - About 6 hrs to fix
protons/_version.py on lines 429..446

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 100.

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 _retrieve_parameters has a Cognitive Complexity of 39 (exceeds 5 allowed). Consider refactoring.
Open

    def _retrieve_parameters(self, **kwargs):
        """ Look through FFXML files and find all parameters pertaining to the supplied atom type.
        Looks either for atom, bond, angle or torsion parameters depending on the number of arguments provided.
        Returns
        -------
Severity: Minor
Found in protons/app/ligands.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

File _version.py has 412 lines of code (exceeds 250 allowed). Consider refactoring.
Open

# This file helps to compute a version number in source trees obtained from
# git-archive tarball (such as those provided by githubs download-from-tag
# feature). Distribution tarballs (built by setup.py sdist) and build
# directories (produced by setup.py build) will contain a much shorter file
# that just contains the computed version number.
Severity: Minor
Found in protons/_version.py - About 5 hrs to fix

    NCMCProtonDrive has 43 functions (exceeds 20 allowed). Consider refactoring.
    Open

    class NCMCProtonDrive(_BaseDrive):
    """
    The NCMCProtonDrive is a base class Monte Carlo driver for protonation state changes and tautomerism in OpenMM.

    Protonation state changes, and additionally, tautomers are treated using the constant-pH dynamics method of Mongan, Case and McCammon [Mongan2004]_, or Stern [Stern2007]_ and NCMC methods from Nilmeier [Nilmeier2011]_.
    Severity: Minor
    Found in protons/app/driver.py - About 5 hrs to fix

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

      def run_main(jsonfile):
    """Main simulation loop."""

    # TODO Validate yaml/json input with json schema?
    settings = yaml.load(open(jsonfile, "r"))
      Severity: Minor
      Found in protons/scripts/run_simulation.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

      Function _add_xml_titration_groups has a Cognitive Complexity of 37 (exceeds 5 allowed). Consider refactoring.
      Open

          def _add_xml_titration_groups(
        self, topology, forcefield, ffxml_residues, selected_residue_indices
    ):
        """
        Create tautomer groups for the selected residues in the topology, using ffxml information gathered earlier.
      Severity: Minor
      Found in protons/app/driver.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

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

      def render_git_describe_long(pieces):
    """TAG-DISTANCE-gHEX[-dirty].

    Like 'git describe --tags --dirty --always -long'.
    The distance/hash is unconditional.
      Severity: Major
      Found in protons/_version.py and 1 other location - About 5 hrs to fix
      versioneer.py on lines 1346..1363

      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 90.

      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 render_git_describe_long(pieces):
    """TAG-DISTANCE-gHEX[-dirty].

    Like 'git describe --tags --dirty --always -long'.
    The distance/hash is unconditional.
      Severity: Major
      Found in versioneer.py and 1 other location - About 5 hrs to fix
      protons/_version.py on lines 449..466

      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 90.

      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 _cache_force has a Cognitive Complexity of 33 (exceeds 5 allowed). Consider refactoring.
      Open

          def _cache_force(self, titration_group_index, titration_state_index):
        """
        Cache the force parameters for a single titration state.

        Parameters
      Severity: Minor
      Found in protons/app/driver.py - About 4 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

      Function _log_forces has a Cognitive Complexity of 33 (exceeds 5 allowed). Consider refactoring.
      Open

      def _log_forces(forces, atom_index_to_atom_name):

    """
    Helper function that outputs all forces defined in a system and displays
    atom names using a mapping dictionary.
      Severity: Minor
      Found in protons/app/ligands.py - About 4 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

      Function _retrieve_atom_type_parameters has a Cognitive Complexity of 32 (exceeds 5 allowed). Consider refactoring.
      Open

          def _retrieve_atom_type_parameters(self, atom_type_name):
        """ Look through FFXML files and find all parameters pertaining to the supplied atom type.
        Returns
        -------
        params : dict(atomtypes=[], bonds=[], angles=[], propers=[], impropers=[], nonbonds=[])
      Severity: Minor
      Found in protons/app/ligands.py - About 4 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

      Function _perform_attempt has a Cognitive Complexity of 32 (exceeds 5 allowed). Consider refactoring.
      Open

          def _perform_attempt(
        self, attempt_data: _TitrationAttemptData, reject_on_nan: bool = False
    ):
        """
        Attempt a single Monte Carlo protonation state change.
      Severity: Minor
      Found in protons/app/driver.py - About 4 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

      Function update has a Cognitive Complexity of 31 (exceeds 5 allowed). Consider refactoring.
      Open

          def update(
        self,
        proposal: _StateProposal,
        residue_pool: Optional[str] = None,
        nattempts: int = 1,
      Severity: Minor
      Found in protons/app/driver.py - About 4 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

      Function _append_extra_gaff_types has a Cognitive Complexity of 31 (exceeds 5 allowed). Consider refactoring.
      Open

          def _append_extra_gaff_types(self):
        """
        Add additional parameters generated by antechamber/parmchk for the individual isomers
        """
      Severity: Minor
      Found in protons/app/ligands.py - About 4 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

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

          for i in range(3):
        dirname = os.path.basename(root)
        if dirname.startswith(parentdir_prefix):
            return {
                "version": dirname[len(parentdir_prefix) :],
      Severity: Major
      Found in protons/_version.py and 1 other location - About 4 hrs to fix
      versioneer.py on lines 1167..1175

      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 81.

      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

          for i in range(3):
        dirname = os.path.basename(root)
        if dirname.startswith(parentdir_prefix):
            return {"version": dirname[len(parentdir_prefix):],
                    "full-revisionid": None,
      Severity: Major
      Found in versioneer.py and 1 other location - About 4 hrs to fix
      protons/_version.py on lines 119..131

      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 81.

      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 render_pep440_pre(pieces):
    """TAG[.post.devDISTANCE] -- No -dirty.

    Exceptions:
    1: no tags. 0.post.devDISTANCE
      Severity: Major
      Found in protons/_version.py and 1 other location - About 4 hrs to fix
      versioneer.py on lines 1261..1274

      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 80.

      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 render_pep440_pre(pieces):
    """TAG[.post.devDISTANCE] -- No -dirty.

    Exceptions:
    1: no tags. 0.post.devDISTANCE
      Severity: Major
      Found in versioneer.py and 1 other location - About 4 hrs to fix
      protons/_version.py on lines 364..377

      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 80.

      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

      Severity
      Category
      Status
      Source
      Language