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Chemical Data Processing Library Python API - Version 1.2.3
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Fletcher's implementation of the BFGS method. More...
Inheritance diagram for CDPL.Math.FVectorBFGSMinimizer:Classes | |
| class | Status |
Public Member Functions | |
| None | __init__ (FloatFVectorFunctor func, object grad_func) |
| Initializes the FVectorBFGSMinimizer instance. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| float | getGradientNorm () |
| float | getFunctionDelta () |
| float | getFunctionValue () |
| int | getNumIterations () |
| Status | getStatus () |
| Status | minimize (FVector x, FVector g, int max_iter, float g_norm, float delta_f, bool do_setup=True) |
| float | setup (FVector x, FVector g, float step_size=0.001, float tol=0.15) |
| tuple | iterate (float f, FVector x, FVector g) |
Properties | |
| objectID = property(getObjectID) | |
| gradientNorm = property(getGradientNorm) | |
| functionDelta = property(getFunctionDelta) | |
| functionValue = property(getFunctionValue) | |
| numIterations = property(getNumIterations) | |
| status = property(getStatus) | |
Fletcher's implementation of the BFGS method.
The implementation has been taken from the GNU Scientific Library.
| None CDPL.Math.FVectorBFGSMinimizer.__init__ | ( | FloatFVectorFunctor | func, |
| object | grad_func | ||
| ) |
Initializes the FVectorBFGSMinimizer instance.
| func | |
| grad_func |
| int CDPL.Math.FVectorBFGSMinimizer.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FVectorBFGSMinimizer instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two FVectorBFGSMinimizer instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().
| float CDPL.Math.FVectorBFGSMinimizer.getGradientNorm | ( | ) |
| float CDPL.Math.FVectorBFGSMinimizer.getFunctionDelta | ( | ) |
| float CDPL.Math.FVectorBFGSMinimizer.getFunctionValue | ( | ) |
| int CDPL.Math.FVectorBFGSMinimizer.getNumIterations | ( | ) |
| Status CDPL.Math.FVectorBFGSMinimizer.getStatus | ( | ) |
| Status CDPL.Math.FVectorBFGSMinimizer.minimize | ( | FVector | x, |
| FVector | g, | ||
| int | max_iter, | ||
| float | g_norm, | ||
| float | delta_f, | ||
| bool | do_setup = True |
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| ) |
| x | |
| g | |
| max_iter | |
| g_norm | |
| delta_f | |
| do_setup |
| float CDPL.Math.FVectorBFGSMinimizer.setup | ( | FVector | x, |
| FVector | g, | ||
| float | step_size = 0.001, |
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| float | tol = 0.15 |
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| ) |
| x | |
| g | |
| step_size | |
| tol |