BALL::LineSearch

BALL::LineSearch Class Reference
[Energy Minimizer]

#include <BALL/MOLMEC/MINIMIZATION/lineSearch.h>

List of all members.


Public Member Functions

Constructors and Destructors
 LineSearch ()
 LineSearch (EnergyMinimizer &minimizer)
 LineSearch (const LineSearch &line_search)
virtual ~LineSearch ()
Assignments
const LineSearch & operator= (const LineSearch &LineSearch)
Accessors
void setAlpha (double alpha)
void setBeta (double beta)
double getAlpha () const
double getBeta () const
Size getMaxSteps () const
void setMaxSteps (Size steps)
void setLowerBound (double lbound)
double getLowerBound () const
void setXTol (double xtol)
double getXTol () const
void setBracketedFlag (bool bracktd)
bool isBracketed () const
void setMinimizer (EnergyMinimizer &minimizer)
virtual void takeStep (double &st_a, double &f_a, double &g_a, double &st_b, double &f_b, double &g_b, double &stp, double f, double g, double minstp, double maxstp)
Minimization
virtual bool minimize (double &stp, bool keep_gradient=false)

Protected Attributes

double alpha_
double beta_
Size max_steps_
double lower_energy_bound_
double stptol_
bool is_bracketed_
EnergyMinimizer * minimizer_

Detailed Description

Basic line search class. This method minimizes the energy of a system along a given direction using a two stage algorithm. It is based on cubic and quadratic interpolation methods of Jorge J. More and David J. Thuente. See

[1] J. More and D. Thuente, "Line search algorithms with guaranteed sufficient decrease," ACM Transactions on Mathematical Software 20 (1994), no. 3, pp. 286-307.

Constructor & Destructor Documentation

BALL::LineSearch::LineSearch (  ) 

Default constructor.

BALL::LineSearch::LineSearch ( EnergyMinimizer &  minimizer  ) 

Detailed constructor.

BALL::LineSearch::LineSearch ( const LineSearch &  line_search  ) 

Copy constructor

virtual BALL::LineSearch::~LineSearch (  )  [virtual]

Destructor.

Member Function Documentation

double BALL::LineSearch::getAlpha (  )  const

Get the parameter alpha (convergence criterion for the line search).

See also:
minimize
double BALL::LineSearch::getBeta (  )  const

Get the parameter beta (convergence criterion for the line search).

See also:
minimize
double BALL::LineSearch::getLowerBound (  )  const

Get the lower bound on energy values.

Size BALL::LineSearch::getMaxSteps (  )  const

Get the parameter max_steps.

double BALL::LineSearch::getXTol (  )  const

Get the nonnegative relative tolerance for an acceptable step length.

bool BALL::LineSearch::isBracketed (  )  const

Return whether a minimizer has already been bracketed. Warning: this returns only the flag is_bracketed_. If this flag has not been set by the algorithm but changed by setBracketedFlag this might not be trustworthy!

virtual bool BALL::LineSearch::minimize ( double &  stp,
bool  keep_gradient = false 
) [virtual]

Perform a line search. Find the minimum position for all atoms along the direction provided by the minimization algorithm. A two stage algorithm is used proposed by Jorge J. More and David J. Thuente. If necessary (the convergence criterion is not fulfilled) a minimizer along the given direction is bracketed in the first stage. In the second stage this function looks for a minimizer whithin the bracketed interval. The routine exits

(1) if the strong Wolfe conditions are satisfied (convergence criterion for the line search), that are

\[E_{k+1} \leq E_k + \alpha\cdot stp\cdot<g_k, d_k>\]

and

\[|<g_{k+1}, d_k>| \leq \beta\cdot |<g_k, d_k>|\]

where $g_k$ and $g_{k+1}$ are the initial and the current gradient and $d_k$ is the search direction, $E_{k+1}$ is the current and $E_k$ the initial energy (stp = 0), $\alpha$ and $\beta$ are two parameters (usually 0.9 and 0.0001).

(2) if the relative tolerance for an acceptable step is reached (length of the bracketing interval).

(3) if there has been some numerical problems. In this case the best step length which could be found is returned.

Parameters:
stp Unused on entry since the line search always starts with stp = 1.0. On exit the step length corresponding to a successful step or just the best this function was able to find.
keep_gradient If true, we will not calculate the gradient for stp = 1 but assume that this has already been performed instead.
const LineSearch& BALL::LineSearch::operator= ( const LineSearch &  LineSearch  ) 

Assignment operator

void BALL::LineSearch::setAlpha ( double  alpha  ) 

Set the parameter alpha (convergence criterion for the line search).

See also:
minimize
void BALL::LineSearch::setBeta ( double  beta  ) 

Set the parameter beta (convergence criterion for the line search).

See also:
minimize
void BALL::LineSearch::setBracketedFlag ( bool  bracktd  ) 

Set the flag is_bracketed_. The algorithm will act as if a minimizer has already been bracketed (true) or not (false). Warning: this can be useful if a user exactly knows what they are doing. Usually, this flag should not be touched! The algorithm sets this flag automatically if a minimizer could be bracketed.

void BALL::LineSearch::setLowerBound ( double  lbound  ) 

Set the lower bound on energy values. An estimation for the maximum step length is computed based on this value.

void BALL::LineSearch::setMaxSteps ( Size  steps  ) 

Set the parameter max_steps.

void BALL::LineSearch::setMinimizer ( EnergyMinimizer &  minimizer  ) 

Set the minimizer class which provides the search direction and the force field among other things.

void BALL::LineSearch::setXTol ( double  xtol  ) 

Set the nonnegative relative tolerance for an acceptable step length.

virtual void BALL::LineSearch::takeStep ( double &  st_a,
double &  f_a,
double &  g_a,
double &  st_b,
double &  f_b,
double &  g_b,
double &  stp,
double  f,
double  g,
double  minstp,
double  maxstp 
) [virtual]

Computes a safeguarded step for a search procedure by case differentiation dependend on whether a minimum could already be bracketed or not. All computations are done by safeguarded quadratic and cubic interpolation. The interval that contains a step that satisfies a sufficient decrease and the curvature condition is updated. This function is based on the proposed step computation of Jorge J. More and David J. Thuente. Don't worry if interval bounds are changed after this routine exits.

Parameters:
st_a Best step obtained so far and an endpoint of the interval that contains the minimizer.
f_a Energy value at st_a.
g_a Directional derivative at st_a.
st_b Second endpoint of the interval that contains the minimizer.
f_b Energy value at st_b.
g_b Directional derivative at st_b.
stp Current step. If is_bracketed_ is set to true then stp must be between st_a and st_b.
f Energy value at stp.
g Directional derivative at stp.
minstp Lower bound for the step.
maxstp Upper bound for the step.

Member Data Documentation

double BALL::LineSearch::alpha_ [protected]
double BALL::LineSearch::beta_ [protected]
bool BALL::LineSearch::is_bracketed_ [protected]
double BALL::LineSearch::lower_energy_bound_ [protected]
Size BALL::LineSearch::max_steps_ [protected]
EnergyMinimizer* BALL::LineSearch::minimizer_ [protected]
double BALL::LineSearch::stptol_ [protected]