9 #ifndef IMPCORE_MCCG_SAMPLER_H
10 #define IMPCORE_MCCG_SAMPLER_H
12 #include <IMP/core/core_config.h>
19 #include <IMP/kernel/internal/StaticListContainer.h>
21 IMPCORE_BEGIN_NAMESPACE
42 unsigned int cg_steps_;
44 typedef std::map<FloatKey, double> BallSizes;
45 BallSizes ball_sizes_;
46 typedef std::map<FloatKey, std::pair<Float, Float> > Bounds;
48 unsigned int attempts_;
53 Parameters default_parameters_;
57 typedef IMP::kernel::internal::StaticListContainer<kernel::SingletonContainer>
60 Parameters fill_in_parameters()
const;
61 void randomize(
const Parameters &pms, Container *sc)
const;
62 Container *set_up_movers(
const Parameters &pms,
MonteCarlo *mc)
const;
78 void set_number_of_attempts(
unsigned int att);
81 void set_number_of_monte_carlo_steps(
unsigned int cg);
84 void set_number_of_conjugate_gradient_steps(
unsigned int cg);
88 void set_max_monte_carlo_step_size(
double d);
94 void set_max_monte_carlo_step_size(
FloatKey k,
double d);
98 void set_is_refining(
bool tf);
101 void set_local_optimizer(
Optimizer *opt);
108 void set_save_rejected_configurations(
bool tf);
123 IMPCORE_END_NAMESPACE
A class to store a set of configurations of a model.
A smart pointer to a ref-counted Object that is a class member.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Shared optimizer state that is invoked upon commitment of new coordinates.
A smart pointer to a reference counted object.
Import IMP/kernel/Optimizer.h in the namespace.
Import IMP/kernel/container_macros.h in the namespace.
IMP::kernel::Container Container
Import IMP/kernel/Sampler.h in the namespace.
A bounding box in D dimensions.
Base class for all optimizers.
IMP::base::Vector< IMP::base::Pointer< OptimizerState > > OptimizerStates
Base class for all samplers.
#define IMP_LIST(protection, Ucname, lcname, Data, PluralData)
A macro to provide a uniform interface for storing lists of objects.
A container for Singletons.
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Class for storing model, its restraints, constraints, and particles.