GDerivative.cpp
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/***************************************************************************
* GDerivative.cpp - Derivative class *
* ----------------------------------------------------------------------- *
* copyright (C) 2011-2014 by Juergen Knoedlseder *
* ----------------------------------------------------------------------- *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* *
***************************************************************************/
/**
* @file GDerivative.cpp
* @brief GDerivative class implementation.
* @author Juergen Knoedlseder
*/
/* __ Includes ___________________________________________________________ */
#include <cstdlib> // Definition of NULL
#include <cmath> // for abs()
#include <cfloat> // for DBL_MAX
#include "GDerivative.hpp"
#include "GMatrix.hpp"
#include "GTools.hpp"
/* __ Method name definitions ____________________________________________ */
#define G_VALUE "GDerivative::value(double&, double&)"
#define G_RIDDER "GDerivative::ridder(double&, double&, double*)"
#define G_MINUIT2 "GDerivative::minuit2(double&, double*)"
#define G_SMOOTH_ROBUST "GDerivative::smooth_robust(double&, double&, int&,"\
" int&)"
/* __ Macros _____________________________________________________________ */
/* __ Coding definitions _________________________________________________ */
/* __ Debug definitions __________________________________________________ */
#define G_VALUE_DEBUG 0 //!< Debug value method
#define G_MINUIT_DEBUG 0 //!< Debug minuit method
/*==========================================================================
= =
= Constructors/destructors =
= =
==========================================================================*/
/***********************************************************************//**
* @brief Void constructor
***************************************************************************/
GDerivative::GDerivative(void)
{
// Initialise private members
init_members();
// Return
return;
}
/***********************************************************************//**
* @brief Function constructor
*
* @param[in] func Function pointer.
*
* Construct class instance from single parameter function. Note that the
* function is not copied but just a pointer to it is stored. The function
* should thus not be destroyed before computation of derivatives is
* finished.
***************************************************************************/
GDerivative::GDerivative(GFunction* func)
{
// Initialise private members
init_members();
// Set function
this->function(func);
// Return
return;
}
/***********************************************************************//**
* @brief Copy constructor
*
* @param[in] dx Derivative.
***************************************************************************/
GDerivative::GDerivative(const GDerivative& dx)
{
// Initialise members
init_members();
// Copy members
copy_members(dx);
// Return
return;
}
/***********************************************************************//**
* @brief Destructor
***************************************************************************/
GDerivative::~GDerivative(void)
{
// Free members
free_members();
// Return
return;
}
/*==========================================================================
= =
= Operators =
= =
==========================================================================*/
/***********************************************************************//**
* @brief Assignment operator
*
* @param[in] dx Derivative.
* @return Derivative.
***************************************************************************/
GDerivative& GDerivative::operator=(const GDerivative& dx)
{
// Execute only if object is not identical
if (this != &dx) {
// Free members
free_members();
// Initialise members
init_members();
// Copy members
copy_members(dx);
} // endif: object was not identical
// Return
return *this;
}
/*==========================================================================
= =
= Public methods =
= =
==========================================================================*/
/***********************************************************************//**
* @brief Clear derivative
***************************************************************************/
void GDerivative::clear(void)
{
// Free members
free_members();
// Initialise private members
init_members();
// Return
return;
}
/***********************************************************************//**
* @brief Clone derivative
*
* @return Pointer to deep copy of derivative.
***************************************************************************/
GDerivative* GDerivative::clone(void) const
{
return new GDerivative(*this);
}
/***********************************************************************//**
* @brief Returns derivative
*
* @param[in] x Function value.
* @param[in] step Initial step size (default: automatic)
*
* Computes derivative using the Ridders' method. If the specified initial
* step size is non-zero, the method starts with this step size and
* iteratively decreases the step size until the error becomes less than
* a threshold defined with the eps() method (by default the threshold is
* set to 1e-6). If the initial step size is zero, the method takes
* \f$h={\tt m\_step\_frac} |x|\f$ as initial step size.
* The maximum number of iterations is controlled by the max_iter()
* method (by default, the maximum is set to 5).
***************************************************************************/
double GDerivative::value(const double& x, const double& step)
{
// Set constants
const double min_h = 1.0e-6;
// Initialise result
double result = 0.0;
// Set initial step size. Use either the specified initial step size,
// or if the initial step size is 0, use a fixed fraction of the function
// value
double h = step;
if (h == 0.0) {
h = m_step_frac * std::abs(x);
if (h < min_h) {
h = min_h;
}
}
// Initialise tolerance
double err = DBL_MAX;
// Loop over Ridder's method until we have an acceptable tolerance
m_iter = 0;
for (; m_iter < m_max_iter; ++m_iter) {
// Compute derivative using Ridder's method
result = ridder(x, h, &err);
// Debug option: Show actual results
#if G_VALUE_DEBUG
std::cout << "GDerivative::value(";
std::cout << "iter=" << m_iter;
std::cout << ", x=" << x;
std::cout << ", dy/dx=" << result;
std::cout << ", h=" << h;
std::cout << ", err=" << err;
std::cout << ")" << std::endl;
#endif
// If uncertainty is below tolerance then exit now
if (err < m_eps) {
break;
}
// Reduce the step size
h /= 5.0;
} // endfor: tolerance matching loop
// Compile option: signal if we exceed the tolerance
if (!silent()) {
if (err >= m_eps) {
std::string msg = "Derivative uncertainty "+gammalib::str(err)+
" exceeds tolerance of "+gammalib::str(m_eps)+
" at function value "+gammalib::str(x)+
" (df/dx="+gammalib::str(result)+
", iter="+gammalib::str(m_iter)+
", h="+gammalib::str(h)+").";
gammalib::warning(G_VALUE, msg);
}
}
// Return derivative
return result;
}
/***********************************************************************//**
* @brief Returns derivative by Ridders' method
*
* @param[in] x Function value.
* @param[in] h Estimated initial step size.
* @param[out] err Estimated error in the derivative.
*
* @exception GException::invalid_argument
* Step size of 0 has been specified.
*
* Returns the derivative of a function at point x by Ridders's method of
* polynomial extrapolation. The value h is input as an estimated initial
* stepsize; it needs not to be small, but rather should be an increment
* in x over which the function changes substantially.
*
* This method has been adopted from Numerical Recipes, 3rd edition, page
* 321f.
***************************************************************************/
double GDerivative::ridder(const double& x, const double& h, double* err)
{
// Set constants
const int ntab = 10; // Maximum table size
const double con = 1.4; // Stepsize decreases by con at each iteration
const double con2 = con * con;
const double big = DBL_MAX;
const double safe = 2.0; // Return when error is safe worse than best so far
// Initialise result
double dx = 0.0;
*err = big;
// Continue only if we have a valid function
if (m_func != NULL) {
// Allocate Neville table
GMatrix a(ntab, ntab);
// Throw exception if step size is zero
if (h <= 0) {
throw GException::invalid_argument(G_RIDDER, "Step size must be positive.");
}
// Initialise adaptive step size
double hh = h;
// Perform initial function evaluation
a(0,0) = (m_func->eval(x+hh) - m_func->eval(x-hh))/(2.0*hh);
// Perform successive computations
for (int i = 1; i < ntab; ++i) {
// Reduce step size
hh /= con;
// Try new smaller step size
a(0,i) = (m_func->eval(x+hh) - m_func->eval(x-hh))/(2.0*hh);
// Compute extrapolations of various orders, requiring no new
// function evaluations
double fac = con2;
for (int j = 1; j <= i; ++j) {
// Compute extrapolation
a(j,i) = ( a(j-1,i) * fac - a(j-1,i-1) ) / (fac - 1.0);
fac *= con2;
// If the error is reduced then save the improved answer
double err1 = std::abs(a(j,i) - a(j-1,i));
double err2 = std::abs(a(j,i) - a(j-1,i-1));
double errt = (err1 > err2) ? err1 : err2;
if (errt <= *err) {
*err = errt;
dx = a(j,i);
}
} // endfor: looped over tableau
// If higher order is worse by a significant factor, then quit early
if (std::abs( a(i,i) - a(i-1,i-1) ) >= safe*(*err)) {
break;
}
} // endfor: looped over computations
} // endif: we had a valid function
// Return derivative
return dx;
}
/***********************************************************************//**
* @brief Returns derivative using Minuit2 algorithm
*
* @param[in] x Function value.
* @param[out] err Estimated error in the derivative.
*
* This method has been inspired by corresponding code in the Minuit2
* package. Please check the following files in Minuit2 for more information:
*
* Numerical2PGradientCalculator.cxx for the main code
* MnStrategy.cxx for the definition of algorithm parameters
* MnMachinePrecision.h for the definition of eps and eps2
* InitialGradientCalculator.cxx for the Minuit2 way of estimating initial
* gradients.
*
* The exact value of fcnup has little impact on the results.
***************************************************************************/
double GDerivative::minuit2(const double& x, double* err)
{
// Evaluate function at x
double fcnmin = m_func->eval(x);
// Set precision
// double eps = m_eps; // Minuit2: smallest number that gives 1.+eps>1
// double eps = m_tiny; // Bad
// double eps = 1.0e-30; // Bad
// double eps = 1.0e-10; // Poor
// double eps = 1.0e-6; // Quite good
// double eps = 1.0e-8; // Worse than 1.0e-6
double eps = 1.0e-4; // Pretty good !
// double eps = 1.0e-2; // Wrong
double eps2 = 2.0 * std::sqrt(eps);
// Set ...
//double fcnup = 1.0; // Minuit2: Fcn().Up() - function delta for 1 sigma errors
double fcnup = 0.01 * fcnmin;
double dfmin = 8.0 * eps2 * (std::abs(fcnmin) + fcnup);
double vrysml = 8.0 * eps * eps;
// Set high strategy (see MnStrategy)
int ncycles = 5;
double step_tol = 0.1;
double grad_tol = 0.02;
// Initial gradient estimation. Note that this is brute force method
// that does not correspond to the Minuit2 approach. For the Minuit2
// approach, check InitialGradientCalculator.cxx
double gstep = 0.001; // Initial gradient step
double fs1 = m_func->eval(x + gstep);
double fs2 = m_func->eval(x - gstep);
double grd = 0.5 * (fs1 - fs2) / gstep;
double g2 = (fs1 + fs2 - 2.0*fcnmin) / gstep / gstep;
// Debug option: Show actual results
#if G_MINUIT_DEBUG
std::cout << "GDerivative::minuit(";
std::cout << "iter=0";
std::cout << ", x=" << x;
std::cout << ", grd=" << grd;
std::cout << ", step=" << gstep;
std::cout << ")" << std::endl;
#endif
// Initialise values
double epspri = eps2 + std::abs(grd*eps2);
double step = 0.0;
double stepb4 = 0.0;
double step_change = 0.0;
*err = 0.0;
// Loop over cycles
for (m_iter = 1; m_iter <= ncycles; ++m_iter) {
// Compute optimum step size
double optstp = std::sqrt(dfmin/(std::abs(g2)+epspri));
// Compute step size
step = std::max(optstp, std::abs(0.1*gstep));
double stpmax = 10.0 * std::abs(gstep);
double stpmin = std::max(vrysml, 8.0 * std::abs(eps2*x));
if (step > stpmax) step = stpmax;
if (step < stpmin) step = stpmin;
// Break is we are below the step tolerance
step_change = std::abs((step-stepb4)/step);
if (step_change < step_tol) {
break;
}
// Store step size information
gstep = step;
stepb4 = step;
// Bookkeeping of last gradient
double grdb4 = grd;
// Evaluate gradient
double fs1 = m_func->eval(x + step);
double fs2 = m_func->eval(x - step);
grd = 0.5 * (fs1 - fs2) / step;
g2 = (fs1 + fs2 - 2.0*fcnmin) / step / step;
// Compute error
*err = std::abs(grdb4-grd) / (std::abs(grd)+dfmin/step);
// Debug option: Show actual results
#if G_MINUIT_DEBUG
std::cout << "GDerivative::minuit(";
std::cout << "iter=" << m_iter;
std::cout << ", x=" << x;
std::cout << ", grd=" << grd;
std::cout << ", step=" << step;
std::cout << ", err=" << *err;
std::cout << ")" << std::endl;
#endif
// Break if gradient is accurate enough
if (*err < grad_tol) {
break;
}
} // endfor: looped over cycles
// Compile option: signal if we exceed the tolerance
if (!silent()) {
if (*err >= grad_tol) {
std::string msg = "Derivative uncertainty "+gammalib::str(*err)+
" exceeds tolerance of "+gammalib::str(grad_tol)+
" at function value "+gammalib::str(x)+
" (df/dx="+gammalib::str(grd)+
", step="+gammalib::str(step)+
", step_change="+gammalib::str(step_change)+").";
gammalib::warning(G_MINUIT2, msg);
}
}
// Return gradient
return grd;
}
/***********************************************************************//**
* @brief Returns gradient computed from symmetric function difference
*
* @param[in] x Function value.
* @param[in] h Step size.
*
* This is the most simple and dumb gradient computation method we can think
* of. It does a reasonable good job if the problem is well controlled, and
* in particular, if the step size is known in advance.
***************************************************************************/
double GDerivative::difference(const double& x, const double& h)
{
// Compute derivative
double fs1 = m_func->eval(x + h);
double fs2 = m_func->eval(x - h);
double derivative = 0.5 * (fs1 - fs2) / h;
// Return derivative
return derivative;
}
/***********************************************************************//**
* @brief Returns gradient computed from left-sided function difference
*
* @param[in] x Function value.
* @param[in] h Step size.
*
* This is the most simple and dumb gradient computation method we can think
* of. It does a reasonable good job if the problem is well controlled, and
* in particular, if the step size is known in advance.
***************************************************************************/
double GDerivative::left_difference(const double& x, const double& h)
{
// Compute derivative
double fs1 = m_func->eval(x);
double fs2 = m_func->eval(x - h);
double derivative = (fs1 - fs2) / h;
// Return derivative
return derivative;
}
/***********************************************************************//**
* @brief Returns gradient computed from right-sided function difference
*
* @param[in] x Function value.
* @param[in] h Step size.
*
* This is the most simple and dumb gradient computation method we can think
* of. It does a reasonable good job if the problem is well controlled, and
* in particular, if the step size is known in advance.
***************************************************************************/
double GDerivative::right_difference(const double& x, const double& h)
{
// Compute derivative
double fs1 = m_func->eval(x + h);
double fs2 = m_func->eval(x);
double derivative = (fs1 - fs2) / h;
// Return derivative
return derivative;
}
/***********************************************************************//**
* @brief Returns smooth noise-robust derivative
*
* @param[in] x Function value.
* @param[in] h Step size.
* @param[in] degree Differentiator degree (default: 2).
* @param[in] length Filter length (default: 5).
*
* Compute a smooth noise-robust numerical derivative using the method
* proposed by Pavel Holoborodko
* (http://www.holoborodko.com/pavel/numerical-methods/)
* Formulae for the following filter lengths and degrees have been
* implemented:
*
* degree=2 length=5,7,9,11
* degree=4 length=7,9,11
***************************************************************************/
double GDerivative::smooth_robust(const double& x, const double& h,
const int& degree, const int& length)
{
// Initialise derivative
double derivative = 0.0;
// Use method dependent on length and degree
switch (degree) {
// Degree 2
case 2:
switch (length) {
case 5:
{
double h2 = 2.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
derivative = (2.0*(fp1-fm1) + (fp2-fm2))/(8.0*h);
} // block needed against cross-initialization
break;
case 7:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
derivative = (5.0*(fp1-fm1) + 4.0*(fp2-fm2) + (fp3-fm3))/(32.0*h);
} // block needed against cross-initialization
break;
case 9:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double h4 = 4.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
double fp4 = m_func->eval(x + h4);
double fm4 = m_func->eval(x - h4);
derivative = (14.0*(fp1-fm1) + 14.0*(fp2-fm2) + 6.0*(fp3-fm3) +
(fp4-fm4))/(128.0*h);
} // block needed against cross-initialization
break;
case 11:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double h4 = 4.0 * h;
double h5 = 5.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
double fp4 = m_func->eval(x + h4);
double fm4 = m_func->eval(x - h4);
double fp5 = m_func->eval(x + h5);
double fm5 = m_func->eval(x - h5);
derivative = (42.0*(fp1-fm1) + 48.0*(fp2-fm2) + 27.0*(fp3-fm3) +
8.0*(fp4-fm4) + (fp5-fm5))/(512.0*h);
} // block needed against cross-initialization
break;
default:
std::string msg = "Specified filter length "+
gammalib::str(length)+" not implemented. Please "
"specify 5,7,9 or 11 as filter length.";
throw GException::invalid_argument(G_SMOOTH_ROBUST, msg);
break;
}
break;
// Degree 4
case 4:
switch (length) {
case 7:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
derivative = (39.0*(fp1-fm1) + 12.0*(fp2-fm2) - 5.0*(fp3-fm3)) /
(96.0*h);
} // block needed against cross-initialization
break;
case 9:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double h4 = 4.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
double fp4 = m_func->eval(x + h4);
double fm4 = m_func->eval(x - h4);
derivative = (27.0*(fp1-fm1) + 16.0*(fp2-fm2) - (fp3-fm3) -
2.0*(fp4-fm4)) / (96.0*h);
} // block needed against cross-initialization
break;
case 11:
{
double h2 = 2.0 * h;
double h3 = 3.0 * h;
double h4 = 4.0 * h;
double h5 = 4.0 * h;
double fp1 = m_func->eval(x + h);
double fm1 = m_func->eval(x - h);
double fp2 = m_func->eval(x + h2);
double fm2 = m_func->eval(x - h2);
double fp3 = m_func->eval(x + h3);
double fm3 = m_func->eval(x - h3);
double fp4 = m_func->eval(x + h4);
double fm4 = m_func->eval(x - h4);
double fp5 = m_func->eval(x + h5);
double fm5 = m_func->eval(x - h5);
derivative = (322.0*(fp1-fm1) + 256.0*(fp2-fm2) + 39.0*(fp3-fm3) -
32.0*(fp4-fm4) - 11.0*(fp5-fm5)) / (1536.0*h);
} // block needed against cross-initialization
break;
default:
std::string msg = "Specified filter length "+
gammalib::str(length)+" not implemented. Please "
"specify 7,9 or 11 as filter length.";
throw GException::invalid_argument(G_SMOOTH_ROBUST, msg);
break;
}
break;
// Invalid degree
default:
std::string msg = "Specified degree "+gammalib::str(degree)+
" not implemented. Please specify 2 as degree.";
throw GException::invalid_argument(G_SMOOTH_ROBUST, msg);
break;
}
// Return derivative
return derivative;
}
/***********************************************************************//**
* @brief Print derivative information
*
* @param[in] chatter Chattiness (defaults to NORMAL).
* @return String containing derivative information.
***************************************************************************/
std::string GDerivative::print(const GChatter& chatter) const
{
// Initialise result string
std::string result;
// Continue only if chatter is not silent
if (chatter != SILENT) {
// Append header
result.append("=== GDerivative ===");
// Append information
result.append("\n"+gammalib::parformat("Relative precision"));
result.append(gammalib::str(eps()));
result.append("\n"+gammalib::parformat("Max. number of iterations"));
result.append(gammalib::str(max_iter()));
result.append("\n"+gammalib::parformat("Initial step fraction"));
result.append(gammalib::str(step_frac()));
if (silent()) {
result.append("\n"+gammalib::parformat("Warnings")+"suppressed");
}
else {
result.append("\n"+gammalib::parformat("Warnings"));
result.append("in standard output");
}
} // endif: chatter was not silent
// Return result
return result;
}
/*==========================================================================
= =
= Private methods =
= =
==========================================================================*/
/***********************************************************************//**
* @brief Initialise class members
***************************************************************************/
void GDerivative::init_members(void)
{
// Initialise members
m_func = NULL;
m_eps = 1.0e-6;
m_step_frac = 0.02;
m_tiny = 1.0e-7;
m_max_iter = 5;
m_iter = 0;
m_silent = false;
// Compute machine precision
//set_tiny();
// Return
return;
}
/***********************************************************************//**
* @brief Copy class members
*
* @param[in] dx Derivative.
***************************************************************************/
void GDerivative::copy_members(const GDerivative& dx)
{
// Copy attributes
m_func = dx.m_func;
m_eps = dx.m_eps;
m_step_frac = dx.m_step_frac;
m_tiny = dx.m_tiny;
m_max_iter = dx.m_max_iter;
m_iter = dx.m_iter;
m_silent = dx.m_silent;
// Return
return;
}
/***********************************************************************//**
* @brief Delete class members
***************************************************************************/
void GDerivative::free_members(void)
{
// Return
return;
}
/***********************************************************************//**
* @brief Compute tiny number for Minuit2
*
* On fermi gives m_tiny = 8.88178e-16 for i=51.
***************************************************************************/
void GDerivative::set_tiny(void)
{
// Allocate tiny instance
GDerivative::tiny tiny;
// Calculate machine precision
double epstry = 0.5;
double epsbak = 0.0;
double epsp1 = 0.0;
double one = 1.0;
// Loop until we found
for (int i = 0; i < 100; ++i) {
epstry *= 0.5;
epsp1 = one + epstry;
epsbak = tiny(epsp1);
if (epsbak < epstry) {
m_tiny = 8.0 * epstry;
break;
}
}
// Return
return;
}
/***********************************************************************//**
* @brief Return one
***************************************************************************/
double GDerivative::tiny::one(void) const
{
// Return
return m_one;
}
/***********************************************************************//**
* @brief Evaluate minimal difference between two floating points
***************************************************************************/
double GDerivative::tiny::operator()(double eps) const
{
// Compute difference
double result = eps - one();
// Return result
return result;
}