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6 #ifndef BALL_DOCKING_GENETICDOCK_EVOLUTIONARYDOCKING_H
7 #define BALL_DOCKING_GENETICDOCK_EVOLUTIONARYDOCKING_H
9 #ifndef BALL_DATATYPE_REGULARDATA3D_H
13 #ifndef BALL_KERNEL_SYSTEM_H
17 #ifndef BALL_DOCKING_COMMON_DOCKINGALGORITHM_H
25 class GeneticAlgorithm;
static const String POPULATION_NUMBER
static const int CONV_START
static const String MUTATION_SAVE
virtual void setup(System &ligand, BALL::ScoringFunction *sf)
void applyBestConformation()
EvolutionaryDocking(System &system1, System &system2, Options &new_options)
static const String CONV_START
void setup(System &receptor, System &ligand, Options &new_options)
static const String CONV_ITERATIONS
Vector3 & getReferenceLigandCenter()
static const int POPULATION_NUMBER
virtual void setup(System &ligand, BALL::ScoringFunction *sf, Options &new_options)
static const char * SCORING_TYPE
static const int MAX_ITERATIONS
static const String SURVIVORS
static const int SURVIVORS
static const double CONV_VALUE
static const int MUTATION_SAVE
static const String SCORING_TYPE
static const String INITIAL_POPULATION
static const String BEST_NUM
Vector3 reference_center_
static const int BEST_NUM
static const double MUTATION_RATE
EvolutionaryDocking(System &receptor, System &ligand, string config_file)
double dockLigand(AtomContainer &ligand, bool verbose=0)
static const String MUTATION_RATE
static const String CONV_VALUE
static const String MAX_ITERATIONS
static const int POPULATION
static const int CONV_ITERATIONS
float getProgress() const
static const int INITIAL_POPULATION
static void getDefaultOptions(Options &options)
static const String POPULATION