373 lines
13 KiB
Kotlin
373 lines
13 KiB
Kotlin
/*
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* Copyright 2018-2021 KMath contributors.
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* Use of this source code is governed by the Apache 2.0 license that can be found in the license/LICENSE.txt file.
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*/
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package space.kscience.kmath.optimization.qow
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import space.kscience.kmath.data.ColumnarData
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import space.kscience.kmath.data.XYErrorColumnarData
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import space.kscience.kmath.expressions.*
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import space.kscience.kmath.linear.*
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import space.kscience.kmath.misc.UnstableKMathAPI
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import space.kscience.kmath.operations.DoubleField
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import space.kscience.kmath.operations.Field
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import space.kscience.kmath.optimization.OptimizationFeature
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import space.kscience.kmath.optimization.OptimizationProblemFactory
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import space.kscience.kmath.optimization.OptimizationResult
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import space.kscience.kmath.optimization.XYOptimization
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import space.kscience.kmath.structures.DoubleBuffer
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import space.kscience.kmath.structures.DoubleL2Norm
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import kotlin.math.pow
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private typealias ParamSet = Map<Symbol, Double>
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@OptIn(UnstableKMathAPI::class)
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public class QowFit(
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override val symbols: List<Symbol>,
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private val space: LinearSpace<Double, DoubleField>,
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private val solver: LinearSolver<Double>,
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) : XYOptimization<Double>, SymbolIndexer {
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private var logger: FitLogger? = null
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private var startingPoint: Map<Symbol, Double> = TODO()
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private var covariance: Matrix<Double>? = TODO()
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private val prior: DifferentiableExpression<Double, Expression<Double>>? = TODO()
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private var data: XYErrorColumnarData<Double, Double, Double> = TODO()
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private var model: DifferentiableExpression<Double, Expression<Double>> = TODO()
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private val features = HashSet<OptimizationFeature>()
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override fun update(result: OptimizationResult<Double>) {
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TODO("Not yet implemented")
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}
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override val algebra: Field<Double>
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get() = TODO("Not yet implemented")
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override fun data(
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dataSet: ColumnarData<Double>,
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xSymbol: Symbol,
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ySymbol: Symbol,
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xErrSymbol: Symbol?,
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yErrSymbol: Symbol?,
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) {
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TODO("Not yet implemented")
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}
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override fun model(model: (Double) -> DifferentiableExpression<Double, *>) {
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TODO("Not yet implemented")
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}
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private var x: Symbol = Symbol.x
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/**
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* The signed distance from the model to the [i]-th point of data.
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*/
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private fun distance(i: Int, parameters: Map<Symbol, Double>): Double =
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model(parameters + (x to data.x[i])) - data.y[i]
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/**
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* The derivative of [distance]
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* TODO use expressions instead
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*/
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private fun distanceDerivative(symbol: Symbol, i: Int, parameters: Map<Symbol, Double>): Double =
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model.derivative(symbol)(parameters + (x to data.x[i]))
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/**
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* The dispersion of [i]-th data point
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*/
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private fun getDispersion(i: Int, parameters: Map<Symbol, Double>): Double = data.yErr[i].pow(2)
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private fun getCovariance(weight: QoWeight): Matrix<Double> = solver.inverse(getEqDerivValues(weight))
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/**
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* Теоретическая ковариация весовых функций.
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*
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* D(\phi)=E(\phi_k(\theta_0) \phi_l(\theta_0))= disDeriv_k * disDeriv_l /sigma^2
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*/
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private fun covarF(weight: QoWeight): Matrix<Double> = space.buildSymmetricMatrix(symbols.size) { k, l ->
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(0 until data.size).sumOf { i -> weight.derivs[k, i] * weight.derivs[l, i] / weight.dispersion[i] }
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}
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/**
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* Экспериментальная ковариация весов. Формула (22) из
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* http://arxiv.org/abs/physics/0604127
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*
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* @param source
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* @param set
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* @param fitPars
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* @param weight
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* @return
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*/
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private fun covarFExp(weight: QoWeight, theta: Map<Symbol, Double>): Matrix<Double> = space.run {
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/*
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* Важно! Если не делать предварителього вычисления этих производных, то
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* количество вызывов функции будет dim^2 вместо dim Первый индекс -
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* номер точки, второй - номер переменной, по которой берется производная
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*/
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val eqvalues = buildMatrix(data.size, symbols.size) { i, l ->
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distance(i, theta) * weight.derivs[l, i] / weight.dispersion[i]
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}
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buildMatrix(symbols.size, symbols.size) { k, l ->
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(0 until data.size).sumOf { i -> eqvalues[i, l] * eqvalues[i, k] }
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}
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}
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/**
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* производные уравнений для метода Ньютона
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*
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* @param source
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* @param set
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* @param fitPars
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* @param weight
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* @return
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*/
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private fun getEqDerivValues(
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weight: QoWeight, theta: Map<Symbol, Double> = weight.theta,
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): Matrix<Double> = space.run {
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val fitDim = symbols.size
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//Возвращает производную k-того Eq по l-тому параметру
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val res = Array(fitDim) { DoubleArray(fitDim) }
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val sderiv = buildMatrix(data.size, symbols.size) { i, l ->
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distanceDerivative(symbols[l], i, theta)
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}
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buildMatrix(symbols.size, symbols.size) { k, l ->
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val base = (0 until data.size).sumOf { i ->
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require(weight.dispersion[i] > 0)
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sderiv[i, l] * weight.derivs[k, i] / weight.dispersion[i]
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}
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prior?.let { prior ->
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//Check if this one is correct
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val pi = prior(theta)
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val deriv1 = prior.derivative(symbols[k])(theta)
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val deriv2 = prior.derivative(symbols[l])(theta)
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base + deriv1 * deriv2 / pi / pi
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} ?: base
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}
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}
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/**
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* Значения уравнений метода квазиоптимальных весов
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*
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* @param source
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* @param set
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* @param fitPars
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* @param weight
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* @return
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*/
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private fun getEqValues(weight: QoWeight, theta: Map<Symbol, Double> = weight.theta): Point<Double> {
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val distances = DoubleBuffer(data.size) { i -> distance(i, theta) }
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return DoubleBuffer(symbols.size) { k ->
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val base = (0 until data.size).sumOf { i -> distances[i] * weight.derivs[k, i] / weight.dispersion[i] }
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//Поправка на априорную вероятность
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prior?.let { prior ->
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base - prior.derivative(symbols[k])(theta) / prior(theta)
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} ?: base
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}
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}
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/**
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* The state of QOW fitter
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* Created by Alexander Nozik on 17-Oct-16.
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*/
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private inner class QoWeight(
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val theta: Map<Symbol, Double>,
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) {
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init {
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require(data.size > 0) { "The state does not contain data" }
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}
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/**
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* Derivatives of the spectrum over parameters. First index in the point number, second one - index of parameter
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*/
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val derivs: Matrix<Double> by lazy {
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space.buildMatrix(data.size, symbols.size) { i, k ->
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distanceDerivative(symbols[k], i, theta)
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}
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}
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/**
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* Array of dispersions in each point
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*/
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val dispersion: Point<Double> by lazy {
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DoubleBuffer(data.size) { i -> getDispersion(i, theta) }
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}
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}
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private fun newtonianStep(
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weight: QoWeight,
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par: Map<Symbol, Double>,
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eqvalues: Point<Double>,
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): Map<Symbol, Double> = space.run {
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val start = par.toPoint()
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val invJacob = solver.inverse(getEqDerivValues(weight, par))
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val step = invJacob.dot(eqvalues)
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return par + (start - step).toMap()
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}
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private fun newtonianRun(
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weight: QoWeight,
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maxSteps: Int = 100,
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tolerance: Double = 0.0,
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fast: Boolean = false,
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): ParamSet {
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var dis: Double//норма невязки
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// Для удобства работаем всегда с полным набором параметров
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var par = startingPoint
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logger?.log { "Starting newtonian iteration from: \n\t$par" }
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var eqvalues = getEqValues(weight, par)//значения функций
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dis = DoubleL2Norm.norm(eqvalues)// невязка
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logger?.log { "Starting discrepancy is $dis" }
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var i = 0
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var flag = false
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while (!flag) {
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i++
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logger?.log { "Starting step number $i" }
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val currentSolution = if (fast) {
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//Берет значения матрицы в той точке, где считается вес
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newtonianStep(weight, weight.theta, eqvalues)
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} else {
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//Берет значения матрицы в точке par
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newtonianStep(weight, par, eqvalues)
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}
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// здесь должен стоять учет границ параметров
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logger?.log { "Parameter values after step are: \n\t$currentSolution" }
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eqvalues = getEqValues(weight, currentSolution)
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val currentDis = DoubleL2Norm.norm(eqvalues)// невязка после шага
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logger?.log { "The discrepancy after step is: $currentDis." }
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if (currentDis >= dis && i > 1) {
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//дополнительно проверяем, чтобы был сделан хотя бы один шаг
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flag = true
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logger?.log { "The discrepancy does not decrease. Stopping iteration." }
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} else {
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par = currentSolution
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dis = currentDis
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}
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if (i >= maxSteps) {
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flag = true
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logger?.log { "Maximum number of iterations reached. Stopping iteration." }
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}
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if (dis <= tolerance) {
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flag = true
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logger?.log { "Tolerance threshold is reached. Stopping iteration." }
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}
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}
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return par
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}
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//
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// override fun run(state: FitState, parentLog: History?, meta: Meta): FitResult {
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// val log = Chronicle("QOW", parentLog)
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// val action = meta.getString(FIT_STAGE_TYPE, TASK_RUN)
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// log.report("QOW fit engine started task '{}'", action)
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// return when (action) {
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// TASK_SINGLE -> makeRun(state, log, meta)
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// TASK_COVARIANCE -> generateErrors(state, log, meta)
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// TASK_RUN -> {
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// var res = makeRun(state, log, meta)
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// res = makeRun(res.optState().get(), log, meta)
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// generateErrors(res.optState().get(), log, meta)
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// }
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// else -> throw IllegalArgumentException("Unknown task")
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// }
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// }
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// private fun makeRun(state: FitState, log: History, meta: Meta): FitResult {
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// /*Инициализация объектов, задание исходных значений*/
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// log.report("Starting fit using quasioptimal weights method.")
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//
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// val fitPars = getFitPars(state, meta)
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//
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// val curWeight = QoWeight(state, fitPars, state.parameters)
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//
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// // вычисляем вес в allPar. Потом можно будет попробовать ручное задание веса
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// log.report("The starting weight is: \n\t{}",
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// MathUtils.toString(curWeight.theta))
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//
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// //Стартовая точка такая же как и параметр веса
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// /*Фитирование*/
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// val res = newtonianRun(state, curWeight, log, meta)
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//
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// /*Генерация результата*/
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//
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// return FitResult.build(state.edit().setPars(res).build(), *fitPars)
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// }
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/**
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* generateErrors.
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*/
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private fun generateErrors(): Matrix<Double> {
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logger?.log { """
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Starting errors estimation using quasioptimal weights method. The starting weight is:
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${curWeight.theta}
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""".trimIndent()}
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val curWeight = QoWeight(startingPoint)
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val covar = getCovariance(curWeight)
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val decomposition = EigenDecomposition(covar.matrix)
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var valid = true
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for (lambda in decomposition.realEigenvalues) {
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if (lambda <= 0) {
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log.report("The covariance matrix is not positive defined. Error estimation is not valid")
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valid = false
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}
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}
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}
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override suspend fun optimize(): OptimizationResult<Double> {
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val curWeight = QoWeight(startingPoint)
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logger?.log {
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"""
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Starting fit using quasioptimal weights method. The starting weight is:
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${curWeight.theta}
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""".trimIndent()
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}
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val res = newtonianRun(curWeight)
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}
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companion object : OptimizationProblemFactory<Double, QowFit> {
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override fun build(symbols: List<Symbol>): QowFit {
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TODO("Not yet implemented")
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}
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/**
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* Constant `QOW_ENGINE_NAME="QOW"`
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*/
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const val QOW_ENGINE_NAME = "QOW"
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/**
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* Constant `QOW_METHOD_FAST="fast"`
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*/
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const val QOW_METHOD_FAST = "fast"
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}
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}
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