BALL 1.5.0
Classes | List of all members
BALL::ConjugateGradientMinimizer Class Reference

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

Inheritance diagram for BALL::ConjugateGradientMinimizer:
BALL::EnergyMinimizer

Classes

struct  Default
 
struct  Option
 

Public Types

Enums
enum  UpdateMethod { POLAK_RIBIERE = 1 , FLETCHER_REEVES = 2 , SHANNO = 3 }
 

Public Member Functions

Constructors and Destructors <br>
 ConjugateGradientMinimizer ()
 
 ConjugateGradientMinimizer (ForceField &force_field)
 
 ConjugateGradientMinimizer (ForceField &force_field, SnapShotManager *ssm)
 
 ConjugateGradientMinimizer (ForceField &force_field, SnapShotManager *ssm, const Options &options)
 
 ConjugateGradientMinimizer (ForceField &force_field, const Options &options)
 
 ConjugateGradientMinimizer (const ConjugateGradientMinimizer &rhs)
 
virtual ~ConjugateGradientMinimizer ()
 
Assignments
const ConjugateGradientMinimizeroperator= (const ConjugateGradientMinimizer &rhs)
 
Setup methods. They do all necessary preparations.
virtual bool specificSetup ()
 
Accessors
void setUpdateMethod (UpdateMethod method)
 
UpdateMethod getUpdateMethod () const
 
virtual double findStep ()
 
virtual void updateDirection ()
 
virtual bool minimize (Size iterations=0, bool resume=false)
 
- Public Member Functions inherited from BALL::EnergyMinimizer
 EnergyMinimizer ()
 
 EnergyMinimizer (ForceField &force_field)
 
 EnergyMinimizer (ForceField &force_field, const Options &options)
 
 EnergyMinimizer (const EnergyMinimizer &energy_minimizer)
 
virtual ~EnergyMinimizer ()
 
const EnergyMinimizeroperator= (const EnergyMinimizer &energy_minimizer)
 
bool operator== (const EnergyMinimizer &energy_minimizer)
 
bool isValid () const
 
bool setup (ForceField &force_field)
 
bool setup (ForceField &force_field, SnapShotManager *ssm)
 
bool setup (ForceField &force_field, SnapShotManager *ssm, const Options &options)
 
bool setup (ForceField &force_field, const Options &options)
 
virtual bool isConverged () const
 
virtual double updateEnergy ()
 
virtual void updateForces ()
 
void storeGradientEnergy ()
 
virtual void printEnergy () const
 
virtual void takeSnapShot () const
 
virtual void finishIteration ()
 
Size getNumberOfIterations () const
 
GradientgetDirection ()
 
GradientgetGradient ()
 
GradientgetInitialGradient ()
 
double getEnergy () const
 
doublegetEnergy ()
 
double getInitialEnergy () const
 
doublegetInitialEnergy ()
 
void setNumberOfIterations (Size number_of_iterations)
 
Size getMaxNumberOfIterations () const
 
void setMaxNumberOfIterations (Size number_of_iterations)
 
void setMaxSameEnergy (Size number)
 
Size getMaxSameEnergy () const
 
void setEnergyOutputFrequency (Size energy_output_frequency)
 
Size getEnergyOutputFrequency () const
 
void setEnergyDifferenceBound (float energy_difference_bound)
 
float getEnergyDifferenceBound () const
 
void setMaxGradient (float max_gradient)
 
float getMaxGradient () const
 
void setMaximumDisplacement (float maximum_displacement)
 
float getMaximumDisplacement () const
 
void setSnapShotFrequency (Size snapshot_frequency)
 
Size getSnapShotFrequency () const
 
ForceFieldgetForceField ()
 
Size getForceUpdateCounter () const
 
Size getEnergyUpdateCounter () const
 
void enableEnergyAbortCondition (bool state)
 
bool energyAbortConditionEnabled () const
 Query if the MDSimulation aborts if the Energy is greater than abort_energy_. More...
 
void setEnergyToAbort (float value)
 
float getEnergyToAbort () const
 
bool wasAborted () const
 

Protected Attributes

Protected Attributes
LineSearch line_search_
 
Gradient unscaled_direction_
 
Size number_of_atoms_
 
Size updt_method_
 
bool first_iter_
 
double old_gtg_
 
vector< Vector3a_i_
 
vector< Vector3b_i_
 
vector< Vector3p_t_
 
vector< Vector3y_t_
 
vector< Vector3p_i_
 
vector< Vector3y_i_
 
double D_1_
 
double D_4_
 
Size restart_frequency_
 
Size last_restart_iter_
 
- Protected Attributes inherited from BALL::EnergyMinimizer
Gradient initial_grad_
 
Gradient current_grad_
 
double initial_energy_
 
double current_energy_
 
Gradient old_grad_
 
double old_energy_
 
Gradient direction_
 
bool valid_
 
SnapShotManagersnapshot_
 
ForceFieldforce_field_
 
Size number_of_iterations_
 
Size maximal_number_of_iterations_
 
Size energy_output_frequency_
 
Size snapshot_frequency_
 
double energy_difference_bound_
 
double max_gradient_
 
Size max_same_energy_
 
Size same_energy_counter_
 
float maximum_displacement_
 
Size force_update_counter_
 
Size energy_update_counter_
 
float cutlo_
 
double step_
 
bool abort_by_energy_enabled_
 
float abort_energy_
 
bool aborted_
 

Additional Inherited Members

- Public Attributes inherited from BALL::EnergyMinimizer
Options options
 

Detailed Description

A minimizer for geometry optimization based on different conjugate gradient (CG) algorithms. See

[1] Fletcher, R. and Reeves, C.M. "Function Minimization by Conjugate Gradients" Comp. J., 7, 149-154, 1964

[2] David Shanno "Conjugate Gradient Methods With Inexact Searches" Mathematics of Operations Research, Vol. 3, No. 3, August 1978, pp. 244-256

[3] S. Watowich et. al "A Stable Rapidly Converging Conjugate Gradient Method for Energy Minimization" Journal of Computational Chemistry, Vol. 9, No. 6, pp. 650-661 (1988)

[4] M.J.D. Powell "Convergence properties of algorithms for nonlinear optimization" Report No. DAMPT 1985/NA1, University of Cambridge, 1985

[5] D.F. Shanno "Globally convergent conjugate gradient algorithms" Mathematical Programming 33 (1985), pp. 61-67

Definition at line 40 of file conjugateGradient.h.

Member Enumeration Documentation

◆ UpdateMethod

The different conjugate gradient methods implemented.

See also
updateDirection for details on the implementation and references
Enumerator
POLAK_RIBIERE 

Polak-Ribiere method

FLETCHER_REEVES 

Fletcher-Reeves method

SHANNO 

Shanno

Definition at line 52 of file conjugateGradient.h.

Constructor & Destructor Documentation

◆ ConjugateGradientMinimizer() [1/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( )

Default constructor.

◆ ConjugateGradientMinimizer() [2/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( ForceField force_field)

Constructor expecting a valid force field

◆ ConjugateGradientMinimizer() [3/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( ForceField force_field,
SnapShotManager ssm 
)

Constructor expecting a valid force field and a snapshot manager

◆ ConjugateGradientMinimizer() [4/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( ForceField force_field,
SnapShotManager ssm,
const Options options 
)

Constructor expecting a valid force field, a snapshot manager and options

◆ ConjugateGradientMinimizer() [5/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( ForceField force_field,
const Options options 
)

Constructor expecting a valid force field and options

◆ ConjugateGradientMinimizer() [6/6]

BALL::ConjugateGradientMinimizer::ConjugateGradientMinimizer ( const ConjugateGradientMinimizer rhs)

Copy constructor

◆ ~ConjugateGradientMinimizer()

virtual BALL::ConjugateGradientMinimizer::~ConjugateGradientMinimizer ( )
virtual

Destructor.

Member Function Documentation

◆ findStep()

virtual double BALL::ConjugateGradientMinimizer::findStep ( )
virtual

Calculate the next step. First, this method updates the model. Second, it performs a line search along the calculated direction afterwards.

Returns
double $\geq 0$ if the line search found an acceptable solution, otherwise -1.
See also
EnergyMinimizer::findStep

Reimplemented from BALL::EnergyMinimizer.

◆ getUpdateMethod()

UpdateMethod BALL::ConjugateGradientMinimizer::getUpdateMethod ( ) const

Returns the current method for updateDirection.

◆ minimize()

virtual bool BALL::ConjugateGradientMinimizer::minimize ( Size  iterations = 0,
bool  resume = false 
)
virtual

Minimize the energy of the system. This method executes at most iterations minimization steps. If the number of iterations is not given, the number specified in the options is taken.

Parameters
iterationsthe maximum number of iterations
resumetrue to resume a previous run
See also
EnergyMinimizer::minimize

Reimplemented from BALL::EnergyMinimizer.

◆ operator=()

const ConjugateGradientMinimizer & BALL::ConjugateGradientMinimizer::operator= ( const ConjugateGradientMinimizer rhs)

Assignment operator

◆ setUpdateMethod()

void BALL::ConjugateGradientMinimizer::setUpdateMethod ( UpdateMethod  method)

Set explicitly the criterion used for updateDirection. If the method is not recognized, this function fails.

◆ specificSetup()

virtual bool BALL::ConjugateGradientMinimizer::specificSetup ( )
virtual

Specific setup

Reimplemented from BALL::EnergyMinimizer.

◆ updateDirection()

virtual void BALL::ConjugateGradientMinimizer::updateDirection ( )
virtual

Update the search direction. This method updates the search direction. It uses the different conjugate gradient caculations dependend on the options.

Reimplemented from BALL::EnergyMinimizer.

Member Data Documentation

◆ a_i_

vector<Vector3> BALL::ConjugateGradientMinimizer::a_i_
protected

Variable needed for the Shanno direction calculation

Definition at line 216 of file conjugateGradient.h.

◆ b_i_

vector<Vector3> BALL::ConjugateGradientMinimizer::b_i_
protected

Variable needed for the Shanno direction calculation

Definition at line 220 of file conjugateGradient.h.

◆ D_1_

double BALL::ConjugateGradientMinimizer::D_1_
protected

Variable needed for the Shanno direction calculation

Definition at line 240 of file conjugateGradient.h.

◆ D_4_

double BALL::ConjugateGradientMinimizer::D_4_
protected

Variable needed for the Shanno direction calculation

Definition at line 244 of file conjugateGradient.h.

◆ first_iter_

bool BALL::ConjugateGradientMinimizer::first_iter_
protected

Is this the (initial) first iteration?

Definition at line 208 of file conjugateGradient.h.

◆ last_restart_iter_

Size BALL::ConjugateGradientMinimizer::last_restart_iter_
protected

We count the iterations since the last restart. There are other necessities for a restart so the iteration counter may not coincide (by modulo) with the restart frequency.

Definition at line 255 of file conjugateGradient.h.

◆ line_search_

LineSearch BALL::ConjugateGradientMinimizer::line_search_
protected

The line search

Definition at line 192 of file conjugateGradient.h.

◆ number_of_atoms_

Size BALL::ConjugateGradientMinimizer::number_of_atoms_
protected

Number of movable atoms.

Definition at line 200 of file conjugateGradient.h.

◆ old_gtg_

double BALL::ConjugateGradientMinimizer::old_gtg_
protected

$g^T \cdot g$ where $g$ is the gradient of the last iteration

Definition at line 212 of file conjugateGradient.h.

◆ p_i_

vector<Vector3> BALL::ConjugateGradientMinimizer::p_i_
protected

Variable needed for the Shanno direction calculation

Definition at line 232 of file conjugateGradient.h.

◆ p_t_

vector<Vector3> BALL::ConjugateGradientMinimizer::p_t_
protected

Variable needed for the Shanno direction calculation

Definition at line 224 of file conjugateGradient.h.

◆ restart_frequency_

Size BALL::ConjugateGradientMinimizer::restart_frequency_
protected

Frequency for restarts.

Definition at line 248 of file conjugateGradient.h.

◆ unscaled_direction_

Gradient BALL::ConjugateGradientMinimizer::unscaled_direction_
protected

Unscaled last search direction

Definition at line 196 of file conjugateGradient.h.

◆ updt_method_

Size BALL::ConjugateGradientMinimizer::updt_method_
protected

Update method used for the CG

Definition at line 204 of file conjugateGradient.h.

◆ y_i_

vector<Vector3> BALL::ConjugateGradientMinimizer::y_i_
protected

Variable needed for the Shanno direction calculation

Definition at line 236 of file conjugateGradient.h.

◆ y_t_

vector<Vector3> BALL::ConjugateGradientMinimizer::y_t_
protected

Variable needed for the Shanno direction calculation

Definition at line 228 of file conjugateGradient.h.