BALL::SteepestDescentMinimizer Class Reference
[Energy
Minimizer]
A
minimizer for geometry optimization based on steepest descent
steps. More...
#include <steepestDescent.h>
Public Member Functions |
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Constructors and Destructors
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| SteepestDescentMinimizer () | |
| Default constructor. |
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| SteepestDescentMinimizer (ForceField &force_field) | |
| Constructor. |
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| SteepestDescentMinimizer (ForceField &force_field, SnapShotManager *ssm) | |
| Constructor. |
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| SteepestDescentMinimizer (ForceField &force_field, const Options &options) | |
| Constructor. |
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| SteepestDescentMinimizer (ForceField &force_field, SnapShotManager *ssm, const Options &options) | |
| Constructor. |
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| SteepestDescentMinimizer (const SteepestDescentMinimizer &minimizer) | |
| Copy constructor. |
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| virtual | ~SteepestDescentMinimizer () |
| Destructor. |
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Assignments
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| const SteepestDescentMinimizer & | operator= (const SteepestDescentMinimizer &minimizer) |
| Assignment operator. |
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Setup methods
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| virtual bool | specificSetup () |
| Specific setup. |
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Accessors
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| virtual bool | minimize (Size steps=0, bool resume=false) |
| Minimize the energy of the system
using steepest descent steps. |
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| virtual double | findStep () |
| Find the next step. |
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| virtual void | updateDirection () |
| Update the search direction.
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Protected Attributes |
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Protected Attributes
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| LineSearch | line_search_ |
| The line search minimizer. |
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Detailed Description
A minimizer for geometry optimization based on steepest descent steps.Member Function Documentation
| virtual double BALL::SteepestDescentMinimizer::findStep | ( | ) | [virtual] |
Find the next step.
First, this method calls updateDirection. Second, it performs a line search along the calculated direction afterwards.
- Returns:
- double
if the line search found an acceptable
solution, otherwise -1.
- See also:
- EnergyMinimizer::findStep
Reimplemented from BALL::EnergyMinimizer.
| virtual bool BALL::SteepestDescentMinimizer::minimize | ( | Size | steps =
0, |
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| bool | resume =
false |
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Minimize the energy of the system using steepest descent steps.
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:
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iterations the maximum number of iterations resume true to resume a previous run
- See also:
- EnergyMinimizer::minimize
Reimplemented from BALL::EnergyMinimizer.
| virtual void BALL::SteepestDescentMinimizer::updateDirection | ( | ) | [virtual] |
Update the search direction.
This algorithm uses only steepest descent searches. Therefore, updateDirection only assigns direction to the last gradient computed.
Reimplemented from BALL::EnergyMinimizer.
Member Data Documentation
The line search minimizer.
This member is used to perform the line search in findStep
