Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | Status |
Public Member Functions | |
None | __init__ (DoubleVector3DArrayFunctor func, object grad_func) |
Initializes the Vector3DArrayBFGSMinimizer 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 (Vector3DArray x, Vector3DArray g, int max_iter, float g_norm, float delta_f, bool do_setup=True) |
float | setup (Vector3DArray x, Vector3DArray g, float step_size=0.001, float tol=0.15) |
tuple | iterate (float f, Vector3DArray x, Vector3DArray g) |
Properties | |
objectID = property(getObjectID) | |
gradientNorm = property(getGradientNorm) | |
functionDelta = property(getFunctionDelta) | |
functionValue = property(getFunctionValue) | |
numIterations = property(getNumIterations) | |
status = property(getStatus) | |
None CDPL.Math.Vector3DArrayBFGSMinimizer.__init__ | ( | DoubleVector3DArrayFunctor | func, |
object | grad_func | ||
) |
Initializes the Vector3DArrayBFGSMinimizer instance.
func | |
grad_func |
int CDPL.Math.Vector3DArrayBFGSMinimizer.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python Vector3DArrayBFGSMinimizer 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 Vector3DArrayBFGSMinimizer 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()
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float CDPL.Math.Vector3DArrayBFGSMinimizer.getGradientNorm | ( | ) |
float CDPL.Math.Vector3DArrayBFGSMinimizer.getFunctionDelta | ( | ) |
float CDPL.Math.Vector3DArrayBFGSMinimizer.getFunctionValue | ( | ) |
int CDPL.Math.Vector3DArrayBFGSMinimizer.getNumIterations | ( | ) |
Status CDPL.Math.Vector3DArrayBFGSMinimizer.getStatus | ( | ) |
Status CDPL.Math.Vector3DArrayBFGSMinimizer.minimize | ( | Vector3DArray | x, |
Vector3DArray | 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.Vector3DArrayBFGSMinimizer.setup | ( | Vector3DArray | x, |
Vector3DArray | g, | ||
float | step_size = 0.001 , |
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float | tol = 0.15 |
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) |
x | |
g | |
step_size | |
tol |
tuple CDPL.Math.Vector3DArrayBFGSMinimizer.iterate | ( | float | f, |
Vector3DArray | x, | ||
Vector3DArray | g | ||
) |
f | |
x | |
g |