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                    1
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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    2
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                Calculations of concordance between annotations.  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    3
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                """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    4
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                import abc  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    5
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                import enum  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    6
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                import math  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    7
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                from typing import Collection, Dict, Generator, Sequence, Set, Tuple, Union  | 
            
                            
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                    8
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                    9
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                import numpy as np  | 
            
                            
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                    10
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                import pandas as pd  | 
            
                            
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                    11
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                from typeddfs import TypedDfs  | 
            
                            
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                    12
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                    13
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                from mandos.analysis import AnalysisUtils, SimilarityDf  | 
            
                            
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                    14
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                from mandos.model import CleverEnum  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    15
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                    16
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                ConcordanceDf = (  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    17
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                    TypedDfs.typed("ConcordanceDf") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    18
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                    .require("phi", "psi", dtype=str) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    19
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                    .require("sample", dtype=int) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    20
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                    .require("score", dtype=float) | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    21
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                ).build()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    22
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                    23
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                    24
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                class ConcordanceCalculator(metaclass=abc.ABCMeta):  | 
            
                            
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                    25
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                    def __init__(self, n_samples: int, seed: int, phi_name: str, psi_name: str):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    26
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                        self.n_samples = n_samples  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    27
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                        self.seed = seed  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    28
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                        self.rand = np.random.RandomState(seed)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    29
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                        self.phi_name = phi_name  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    30
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                        self.psi_name = psi_name  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
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                    31
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                    32
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                    def calc(self, phi: SimilarityDf, psi: SimilarityDf) -> ConcordanceDf:  | 
            
                            
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                    33
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                        if phi.columns.tolist() != psi.columns.tolist():  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    34
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                            raise ValueError(  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    35
                 | 
                                    
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                 | 
                                f"Mismatched compounds: {phi.columns.tolist()} != {psi.columns.tolist()}" | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    36
                 | 
                                    
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                            )  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    37
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                        df = pd.DataFrame(data=self.generate(phi, psi), columns=["score"])  | 
            
                            
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                | 
                    38
                 | 
                                    
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                        df = df.reset_index()  | 
            
                            
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                | 
                    39
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                        df["phi"] = self.phi_name  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    40
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                        df["psi"] = self.psi_name  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    41
                 | 
                                    
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                 | 
                        df.columns = ["sample", "score", "phi", "psi"]  | 
            
            
                                                                        
                            
            
                                    
            
            
                | 
                    42
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                        return ConcordanceDf(df)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    43
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                | 
                    44
                 | 
                                    
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                    def generate(self, phi: SimilarityDf, psi: SimilarityDf) -> Generator[float, None, None]:  | 
            
                            
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                | 
                    45
                 | 
                                    
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                        for b in range(self.n_samples):  | 
            
                            
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                | 
                    46
                 | 
                                    
                                                     | 
                
                 | 
                            phi_b = self.rand.choice(phi, replace=True)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    47
                 | 
                                    
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                 | 
                            psi_b = self.rand.choice(psi, replace=True)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    48
                 | 
                                    
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                 | 
                            yield self._calc(phi_b, psi_b)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    49
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                | 
                    50
                 | 
                                    
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                 | 
                    def _calc(self, phi: SimilarityDf, psi: SimilarityDf) -> float:  | 
            
                            
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                | 
                    51
                 | 
                                    
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                 | 
                        raise NotImplemented()  | 
            
                            
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                    52
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                    53
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                | 
                    54
                 | 
                                    
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                 | 
                class TauConcordanceCalculator(ConcordanceCalculator):  | 
            
                            
                    | 
                        
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                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
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                | 
                    55
                 | 
                                    
                                                     | 
                
                 | 
                    def _calc(self, phi: SimilarityDf, psi: SimilarityDf) -> float:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    56
                 | 
                                    
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                 | 
                        n = len(phi)  | 
            
                            
                    | 
                        
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                | 
                    57
                 | 
                                    
                                                     | 
                
                 | 
                        numerator = self._n_z(phi, psi, 1) - self._n_z(phi, psi, -1)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    58
                 | 
                                    
                                                     | 
                
                 | 
                        denominator = math.factorial(n) / (2 * math.factorial(n - 2))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    59
                 | 
                                    
                                                     | 
                
                 | 
                        return numerator / denominator  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    60
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                | 
                    61
                 | 
                                    
                                                     | 
                
                 | 
                    def _n_z(self, a: Sequence[float], b: Sequence[float], z: int) -> int:  | 
            
                            
                    | 
                        
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                | 
                    62
                 | 
                                    
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                 | 
                        values = [self._i_sum(a, b, i, z) for i in range(len(a))]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    63
                 | 
                                    
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                 | 
                        return int(np.sum(values))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    64
                 | 
                                    
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                | 
                    65
                 | 
                                    
                                                     | 
                
                 | 
                    def _i_sum(self, a: np.array, b: np.array, i: int, z: int):  | 
            
                            
                    | 
                        
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                | 
                    66
                 | 
                                    
                                                     | 
                
                 | 
                        values = [int(np.sign(a[i] - a[j]) == z * np.sign(b[i] - b[j]) != 0) for j in range(i)]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    67
                 | 
                                    
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                 | 
                        return int(np.sum(values))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    68
                 | 
                                    
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                | 
                    69
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                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    70
                 | 
                                    
                                                     | 
                
                 | 
                class ConcordanceAlg(CleverEnum):  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    71
                 | 
                                    
                                                     | 
                
                 | 
                    tau = enum.auto()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    72
                 | 
                                    
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                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    73
                 | 
                                    
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                | 
                    74
                 | 
                                    
                                                     | 
                
                 | 
                class ConcordanceCalculation:  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    75
                 | 
                                    
                                                     | 
                
                 | 
                    @classmethod  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    76
                 | 
                                    
                                                     | 
                
                 | 
                    def create(  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                                                                        
                        
                         
                                                                                        
                                                                                            
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    77
                 | 
                                    
                                                     | 
                
                 | 
                        cls,  | 
            
                            
                    | 
                        
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                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    78
                 | 
                                    
                                                     | 
                
                 | 
                        algorithm: Union[str, ConcordanceAlg],  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    79
                 | 
                                    
                                                     | 
                
                 | 
                        phi_name: str,  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    80
                 | 
                                    
                                                     | 
                
                 | 
                        psi_name: str,  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    81
                 | 
                                    
                                                     | 
                
                 | 
                        n_samples: int,  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    82
                 | 
                                    
                                                     | 
                
                 | 
                        seed: int,  | 
            
                            
                    | 
                        
                     | 
                     | 
                     | 
                    
                                                                                                    
                        
                         
                                                                                        
                                                                                     
                     | 
                
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    83
                 | 
                                    
                                                     | 
                
                 | 
                    ) -> ConcordanceCalculator:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    84
                 | 
                                    
                                                     | 
                
                 | 
                        algorithm = ConcordanceAlg.of(algorithm)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    85
                 | 
                                    
                                                     | 
                
                 | 
                        return TauConcordanceCalculator(  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    86
                 | 
                                    
                                                     | 
                
                 | 
                            n_samples=n_samples, seed=seed, phi_name=phi_name, psi_name=psi_name  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    87
                 | 
                                    
                                                     | 
                
                 | 
                        )  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    88
                 | 
                                    
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                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    89
                 | 
                                    
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                 | 
                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    90
                 | 
                                    
                                                     | 
                
                 | 
                __all__ = [  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    91
                 | 
                                    
                                                     | 
                
                 | 
                    "ConcordanceCalculator",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    92
                 | 
                                    
                                                     | 
                
                 | 
                    "TauConcordanceCalculator",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    93
                 | 
                                    
                                                     | 
                
                 | 
                    "ConcordanceDf",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    94
                 | 
                                    
                                                     | 
                
                 | 
                    "ConcordanceCalculation",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    95
                 | 
                                    
                                                     | 
                
                 | 
                    "ConcordanceAlg",  | 
            
            
                                                                                                            
                                                                
            
                                    
            
            
                | 
                    96
                 | 
                                    
                                                     | 
                
                 | 
                ]  | 
            
            
                                                        
            
                                    
            
            
                | 
                    97
                 | 
                                    
                                                     | 
                
                 | 
                 |