BALL
1.4.79
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#include <BALL/MOLMEC/MINIMIZATION/energyMinimizer.h>
Static Public Attributes | |
static Size | MAXIMAL_NUMBER_OF_ITERATIONS |
static Size | ENERGY_OUTPUT_FREQUENCY |
static Size | SNAPSHOT_FREQUENCY |
static Size | NUMBER_OF_ITERATION |
static float | ENERGY_DIFFERENCE_BOUND |
static Size | MAX_SAME_ENERGY |
static float | MAX_GRADIENT |
static float | MAXIMUM_DISPLACEMENT |
Definition at line 76 of file energyMinimizer.h.
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Energy difference bound. The energy difference needed for assuming 'equal energy'
Definition at line 97 of file energyMinimizer.h.
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Energy output frequency
Definition at line 84 of file energyMinimizer.h.
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Default value for the maximum RMS gradient. This value is used for deciding when to stop the minimisation.
Definition at line 108 of file energyMinimizer.h.
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The number of iterations without any change in energy. This is used to detect convergence. If this number is reached, we assume convergence.
Definition at line 103 of file energyMinimizer.h.
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Max number of iterations
Definition at line 80 of file energyMinimizer.h.
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Max shift
Definition at line 112 of file energyMinimizer.h.
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Number of iteration
Definition at line 92 of file energyMinimizer.h.
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Snapshot frequency
Definition at line 88 of file energyMinimizer.h.