HSPiPy 0.0.1__py3-none-any.whl

HSPiPy-0.0.1.dist-info/LICENSE

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+MIT License
+
+Copyright (c) 2023 Alejandro
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

HSPiPy-0.0.1.dist-info/METADATA

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+Metadata-Version: 2.1
+Name: HSPiPy
+Version: 0.0.1
+Summary: Hansen Solubility Parameters in Python
+Home-page: https://github.com/Gnpd/HSPy
+Author: Alejandro Gutierrez
+Author-email: agutierrez@g-npd.com
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.6
+License-File: LICENSE
+Requires-Dist: scipy
+

HSPiPy-0.0.1.dist-info/RECORD

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+hspipy/__init__.py,sha256=j9mJ5cD4lttcUmVWduBUDxJM2maol3v3so-FpxgY_i8,33
+hspipy/src/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+hspipy/src/hspipy.py,sha256=qRpAI1tKBfbPFTOTTFEIFxPMZIdD-XT8YUW_ppmVQa4,1156
+HSPiPy-0.0.1.dist-info/LICENSE,sha256=tUEinO8rnAfrpzzkHnaEaCNzNc0xE9zlOrZPQ-qE_oI,1087
+HSPiPy-0.0.1.dist-info/METADATA,sha256=QxoLdwJW-wz9p0Ywkq3kvZLjSmS8AWbsGp8PGnCdpoQ,428
+HSPiPy-0.0.1.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
+HSPiPy-0.0.1.dist-info/top_level.txt,sha256=amz1AVUztVrgiqZ86SocDgpTdlghRWncpg1Qa6gRNbA,7
+HSPiPy-0.0.1.dist-info/RECORD,,

HSPiPy-0.0.1.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: bdist_wheel (0.42.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

HSPiPy-0.0.1.dist-info/top_level.txt

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+hspipy

hspipy/__init__.py

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+from .src.hspipy import get_hsp

hspipy/src/hspipy.py

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+from scipy.optimize import differential_evolution
+
+def get_hsp_error(HSP,grid,inside_limit):
+    errors = []
+    for solvent, D, P, H, score in grid:
+        # Calculate the Euclidean distance between (D, P, H) and (HSP[0], HSP[1], HSP[2]).
+        distance = (
+            4*(D-HSP[0])**2+
+            (P-HSP[1])**2+
+            (H-HSP[2])**2)**0.5
+        
+        # Calculate the Relative Euclidean Distance (RED).
+        RED = distance/HSP[3]
+        
+        
+        if ( (RED <= 1 and score == inside_limit) or (RED > 1 and score != inside_limit) ):
+            errors.append(0)
+        else:
+            errors.append(abs(RED - 1))
+            
+    return sum(errors)/len(errors)
+
+def build_minimization_function(grid,inside_limit):  
+    def fun(array):
+        return get_hsp_error(array, grid,inside_limit)
+    return fun
+
+def get_hsp(grid,inside_limit=1):
+    minimization_function = build_minimization_function(grid,inside_limit)
+    bounds= [(1,30), (1, 30), (1, 30), (1, 20)]
+    optimization_result = differential_evolution(func=minimization_function, bounds=bounds, tol=1e-8)
+    return optimization_result