From 7bb7595073deab705fef7ae79c3f6d40cd48daa7 Mon Sep 17 00:00:00 2001 From: William Heymann Date: Wed, 4 Mar 2020 12:32:24 +0100 Subject: [PATCH] fixed a problem in linear bounds and added some tests for it --- CADETMatch/CADETMatch.pyproj | 2 +- CADETMatch/transform/norm_linear.py | 4 +- .../TransformTest/linear/Linear_test.json | 94 ++++ .../linear/Linear_test_norm.json | 94 ++++ Examples/TransformTest/linear/dex_03.csv | 501 ++++++++++++++++++ Examples/TransformTest/linear/dex_03.h5 | Bin 0 -> 120160 bytes Examples/TransformTest/linear/dex_04.csv | 501 ++++++++++++++++++ Examples/TransformTest/linear/dex_04.h5 | Bin 0 -> 120160 bytes Examples/TransformTest/linear/dex_05.csv | 501 ++++++++++++++++++ Examples/TransformTest/linear/dex_05.h5 | Bin 0 -> 120160 bytes 10 files changed, 1694 insertions(+), 3 deletions(-) create mode 100644 Examples/TransformTest/linear/Linear_test.json create mode 100644 Examples/TransformTest/linear/Linear_test_norm.json create mode 100644 Examples/TransformTest/linear/dex_03.csv create mode 100644 Examples/TransformTest/linear/dex_03.h5 create mode 100644 Examples/TransformTest/linear/dex_04.csv create mode 100644 Examples/TransformTest/linear/dex_04.h5 create mode 100644 Examples/TransformTest/linear/dex_05.csv create mode 100644 Examples/TransformTest/linear/dex_05.h5 diff --git a/CADETMatch/CADETMatch.pyproj b/CADETMatch/CADETMatch.pyproj index ad4a70b..076989c 100644 --- a/CADETMatch/CADETMatch.pyproj +++ b/CADETMatch/CADETMatch.pyproj @@ -14,7 +14,7 @@ False CondaEnv|CondaEnv|CADETMatch Standard Python launcher - "C:\Users\kosh_000\Documents\Visual Studio 2017\Projects\CADETMatch\Examples\MCMC\Dextran\MCMC_dextran_nsga3.json" 6 + "C:\Users\kosh_000\Documents\Visual Studio 2017\Projects\CADETMatch\Examples\TransformTest\linear\Linear_test.json" 6 False diff --git a/CADETMatch/transform/norm_linear.py b/CADETMatch/transform/norm_linear.py index bc45ffa..e933db8 100644 --- a/CADETMatch/transform/norm_linear.py +++ b/CADETMatch/transform/norm_linear.py @@ -104,8 +104,8 @@ def getBounds(self): minUpper = self.parameter['minUpper'] maxUpper = self.parameter['maxUpper'] - minValues = numpy.array([minLower, minUpper]) - maxValues = numpy.array([maxLower, maxUpper]) + minValues = [minLower, minUpper] + maxValues = [maxLower, maxUpper] return minValues, maxValues diff --git a/Examples/TransformTest/linear/Linear_test.json b/Examples/TransformTest/linear/Linear_test.json new file mode 100644 index 0000000..6ce6e7d --- /dev/null +++ b/Examples/TransformTest/linear/Linear_test.json @@ -0,0 +1,94 @@ +{ + "CADETPath": "C:/Users/kosh_000/cadet_build/CADET-dev/MS_SMKL_RELEASE/bin/cadet-cli.exe", + "baseDir": "C:/Users/kosh_000/Documents/Visual Studio 2017/Projects/CADETMatch/Examples/TransformTest/linear", + "tempDir": "L:/", + "resultsDir": "fit_linear", + "CSV": "dextran_NSGA3.csv", + "checkpointFile": "check", + "stopAverage": 1, + "stopBest": 1, + "gradCheck": 1.0, + "gradVector": 1, + "searchMethod": "NSGA3", + "mutationRate": 1.0, + "crossoverRate": 1.0, + "generations": 1000, + "population": 10, + "metaResultsOnly": 1, + "sobolGeneration":1, + "stallGenerations": 10, + "progressCorrect": 2, + "normalizeOutput":1, + "continueMCMC":0, + "graphMetaTime": 600, + "finalGradRefinement": 1, + "fullTrainingData": 0, + "progress_elapsed_time": 360, + "parameters": [ + { + "transform": "log", + "component": -1, + "bound": -1, + "location": "/input/model/unit_001/COL_DISPERSION", + "min": 1e-12, + "max": 1e-3 + }, + { + "transform": "linear", + "component": -1, + "bound": -1, + "location": "/input/model/unit_001/COL_POROSITY", + "minX":0, + "maxX":2, + "x_name":"pH", + "minLower": 0.1, + "maxLower": 0.9, + "minUpper": 0.1, + "maxUpper": 0.9 + } + ], + "experiments": [ + { + "CSV": "dex_03.csv", + "isotherm": "/output/solution/unit_001/SOLUTION_OUTLET_COMP_000", + "HDF5": "dex_03.h5", + "name": "main1", + "timeout": 30.0, + "pH":0, + "features": [ + { + "name": "Pulse", + "type": "DextranShape" + } + ] + }, + { + "CSV": "dex_04.csv", + "isotherm": "/output/solution/unit_001/SOLUTION_OUTLET_COMP_000", + "HDF5": "dex_04.h5", + "name": "main2", + "timeout": 30.0, + "pH":1, + "features": [ + { + "name": "Pulse", + "type": "DextranShape" + } + ] + }, + { + "CSV": "dex_05.csv", + "isotherm": "/output/solution/unit_001/SOLUTION_OUTLET_COMP_000", + "HDF5": "dex_05.h5", + "name": "main3", + "timeout": 30.0, + "pH":2, + "features": [ + { + "name": "Pulse", + "type": "DextranShape" + } + ] + } + ] +} diff --git a/Examples/TransformTest/linear/Linear_test_norm.json b/Examples/TransformTest/linear/Linear_test_norm.json new file mode 100644 index 0000000..8c96c13 --- /dev/null +++ b/Examples/TransformTest/linear/Linear_test_norm.json @@ -0,0 +1,94 @@ +{ + "CADETPath": "C:/Users/kosh_000/cadet_build/CADET-dev/MS_SMKL_RELEASE/bin/cadet-cli.exe", + "baseDir": "C:/Users/kosh_000/Documents/Visual Studio 2017/Projects/CADETMatch/Examples/TransformTest/linear", + "tempDir": "L:/", + "resultsDir": "fit_linear_norm", + "CSV": "dextran_NSGA3.csv", + "checkpointFile": "check", + "stopAverage": 1, + "stopBest": 1, + "gradCheck": 1.0, + "gradVector": 1, + "searchMethod": "NSGA3", + "mutationRate": 1.0, + "crossoverRate": 1.0, + "generations": 1000, + "population": 10, + "metaResultsOnly": 1, + "sobolGeneration":1, + "stallGenerations": 10, + "progressCorrect": 2, + "normalizeOutput":1, + "continueMCMC":0, + "graphMetaTime": 600, + "finalGradRefinement": 1, + "fullTrainingData": 0, + "progress_elapsed_time": 360, + "parameters": [ + { + "transform": "norm_log", + "component": -1, + "bound": -1, + "location": "/input/model/unit_001/COL_DISPERSION", + "min": 1e-12, + "max": 1e-3 + }, + { + "transform": "norm_linear", + "component": -1, + "bound": -1, + "location": "/input/model/unit_001/COL_POROSITY", + "minX":0, + "maxX":2, + "x_name":"pH", + "minLower": 0.1, + "maxLower": 0.9, + "minUpper": 0.1, + "maxUpper": 0.9 + } + ], + "experiments": [ + { + "CSV": "dex_03.csv", + 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