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Check for negative weights #60

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merged 3 commits into from
Oct 5, 2021
Merged

Check for negative weights #60

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987d3e8
change inconsistency in sanity checking
Oct 1, 2021
588276c
minor change
Oct 1, 2021
39c1475
check for negative weights
Oct 1, 2021
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3 changes: 2 additions & 1 deletion package/xentropy/dihedrals.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@

from .internal.pre_post_processing import preprocess_dihedral_data, process_data_shapes, \
process_weights_argument, process_method_argument, reshape_arrays_eventually, postprocess_dihedral_pdf, \
rad_to_deg, deg_to_rad
rad_to_deg, deg_to_rad, sanity_check_input_data
from .internal.constants import id_gas_SI, PI
import warnings

Expand All @@ -34,6 +34,7 @@ def __init__(self, data, weights=None, resolution="auto", verbose=False, method=
rules_of_thumb=rules_of_thumb_dihedral())
# process input arrays
weights, weight_switch = process_weights_argument(weights, verbose=verbose)
sanity_check_input_data(data, weights, weight_switch)
self.__has_weights = weight_switch
data, weights = process_data_shapes(data, weights, weight_switch)
self.__data = data
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4 changes: 3 additions & 1 deletion package/xentropy/internal/pre_post_processing.py
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Expand Up @@ -29,6 +29,9 @@ def process_weights_argument(weights, verbose=False):
if verbose:
print("Weights have been given.")
weights = np.array(weights)
if True in (weights < 0):
err_msg = "You gave negative values in you weights array.\n"
raise ValueError(err_msg)

return weights, weight_switch

Expand Down Expand Up @@ -115,7 +118,6 @@ def sanity_check_input_data(data, weights=None, weight_switch=True):

def process_data_shapes(data, weights=None, weight_switch=True):
data = np.array(data)
sanity_check_input_data(data, weights, weight_switch)

if len(data.shape) == 0:
err_msg = "Shape of data is suspicious\n" \
Expand Down
4 changes: 3 additions & 1 deletion package/xentropy/kde.py
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Expand Up @@ -27,8 +27,8 @@ def __init__(self, data, weights=None, resolution="auto", verbose=False):
# input
# TODO preprocess and sanitycheck data here, too (code in dihedrals.py should be applicable)
weights, weight_switch = process_weights_argument(weights, verbose=verbose)
self.__has_weights = weight_switch
sanity_check_input_data(data, weights, weight_switch)
self.__has_weights = weight_switch
check_dims(data) # kde can only take single data sets currently
self.__data = data
self.__weights = weights
Expand Down Expand Up @@ -62,10 +62,12 @@ def calculate(self, resolution=None, verbose=None):
if verbose:
print("Initializing C++ kernel for kde...")
if self.has_weights:
# print(self.weights) # DEBUG
kernel = _kde_kernel(self.data, self.resolution, self.weights)
else:
kernel = _kde_kernel(self.data, self.resolution)
kernel.calculate()
# print(kernel.get_pdf()) # DEBUG
self.__is_finished = True
if verbose:
print("KDE finished.")
Expand Down