From e0af1cb03c90c82202772adcd5a003aff4ac6764 Mon Sep 17 00:00:00 2001 From: Jochem Smit Date: Thu, 10 Jun 2021 21:42:37 +0200 Subject: [PATCH] fixed tests --- pyhdx/fitting_torch.py | 3 +-- pyhdx/models.py | 2 +- tests/test_fitting.py | 4 +--- 3 files changed, 3 insertions(+), 6 deletions(-) diff --git a/pyhdx/fitting_torch.py b/pyhdx/fitting_torch.py index c7979aee..17419bad 100644 --- a/pyhdx/fitting_torch.py +++ b/pyhdx/fitting_torch.py @@ -160,7 +160,7 @@ def output(self): #data_obj is HDXMeasurementset quantities = ['sequence', '_deltaG', 'deltaG', 'covariance', 'pfact'] - names = [hdxm.name or hdxm.state for hdxm in self.data_obj.hdxm_list] + names = [hdxm.name for hdxm in self.data_obj.hdxm_list] iterables = [names, quantities] col_index = pd.MultiIndex.from_product(iterables, names=['State', 'Quantity']) df = pd.DataFrame(index=self.data_obj.r_number, columns=col_index) @@ -184,5 +184,4 @@ def output(self): cov_series = cov['covariance'].reindex(df.index) df[hdxm.name, 'covariance'] = cov_series - return Protein(df) diff --git a/pyhdx/models.py b/pyhdx/models.py index c18fdd94..c35cac5d 100644 --- a/pyhdx/models.py +++ b/pyhdx/models.py @@ -720,7 +720,7 @@ def __init__(self, data, **metadata): @property def name(self): - return self.metadata.get('name', None) + return self.metadata.get('name', self.state) @property def temperature(self): diff --git a/tests/test_fitting.py b/tests/test_fitting.py index 3f55a5ee..359080fd 100644 --- a/tests/test_fitting.py +++ b/tests/test_fitting.py @@ -5,10 +5,8 @@ from pyhdx.models import HDXMeasurementSet import numpy as np import torch -import pandas as pd import time from dask.distributed import LocalCluster -import asyncio directory = os.path.dirname(__file__) np.random.seed(43) @@ -78,7 +76,7 @@ def test_batch_fit(self): for state in states: from pandas.testing import assert_series_equal - # + result = output[state]['deltaG'] test = check_protein[state]['deltaG']