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IMP Reference Guide  2.13.0
The Integrative Modeling Platform
IMP::isd::MolecularDynamics Member List

This is the complete list of members for IMP::isd::MolecularDynamics, including all inherited members.

add_optimizer_state(OptimizerState *obj) (defined in IMP::Optimizer)IMP::Optimizer
add_optimizer_states(const OptimizerStates &objs) (defined in IMP::Optimizer)IMP::Optimizer
add_particle(Particle *obj) (defined in IMP::atom::Simulator)IMP::atom::Simulator
add_particles(const Particles &objs) (defined in IMP::atom::Simulator)IMP::atom::Simulator
assign_velocities(Float temperature)IMP::isd::MolecularDynamicsvirtual
cap_velocity_component(Float &vel)IMP::atom::MolecularDynamicsprotected
clear_caches()IMP::Objectvirtual
clear_optimizer_states() (defined in IMP::Optimizer)IMP::Optimizer
clear_particles() (defined in IMP::atom::Simulator)IMP::atom::Simulator
degrees_of_freedom_IMP::atom::MolecularDynamicsprotected
do_destroy()IMP::Objectprotectedvirtual
do_get_inputs() const IMP::Optimizerprotectedvirtual
do_get_interactions() const IMP::ModelObjectprotectedvirtual
do_get_outputs() const IMP::Optimizerprotectedvirtual
do_optimize(unsigned int max_steps)IMP::atom::Simulatorprotectedvirtual
do_simulate(double time)IMP::atom::Simulatorprotectedvirtual
do_simulate_wave(double time_in_fs, double max_time_step_factor=10.0, double base=1.5)IMP::atom::Simulatorprotectedvirtual
do_step(const ParticleIndexes &sc, double dt)IMP::atom::MolecularDynamicsvirtual
get_check_level() const (defined in IMP::Object)IMP::Object
get_current_time() const IMP::atom::Simulator
get_has_dependencies() const IMP::ModelObject
get_has_optimizer_states() (defined in IMP::Optimizer)IMP::Optimizer
get_has_particles() (defined in IMP::atom::Simulator)IMP::atom::Simulator
get_has_required_score_states() const IMP::ModelObject
get_inputs() const IMP::ModelObject
get_interactions() const IMP::ModelObject
get_is_simulation_particle(ParticleIndex pi) const IMP::isd::MolecularDynamicsprotectedvirtual
get_kinetic_energy() const IMP::isd::MolecularDynamicsvirtual
get_kinetic_temperature(Float ekinetic) const IMP::atom::MolecularDynamics
get_kt() const (defined in IMP::atom::Simulator)IMP::atom::Simulator
get_last_score() const IMP::Optimizer
get_last_time_step() const IMP::atom::Simulator
get_log_level() const (defined in IMP::Object)IMP::Object
get_maximum_time_step() const IMP::atom::Simulator
get_model() const (defined in IMP::ModelObject)IMP::ModelObject
get_name() const (defined in IMP::Object)IMP::Object
get_number_of_optimizer_states() const (defined in IMP::Optimizer)IMP::Optimizer
get_number_of_particles() const (defined in IMP::atom::Simulator)IMP::atom::Simulator
get_optimizer_state(unsigned int i) const (defined in IMP::Optimizer)IMP::Optimizer
get_optimizer_state_inputs() const (defined in IMP::Optimizer)IMP::Optimizerprotected
get_optimizer_states() const (defined in IMP::Optimizer)IMP::Optimizer
get_outputs() const IMP::ModelObject
get_particle(unsigned int i) const (defined in IMP::atom::Simulator)IMP::atom::Simulator
get_particles() const (defined in IMP::atom::Simulator)IMP::atom::Simulator
get_required_score_states() const IMP::ModelObject
get_scoring_function() const IMP::Optimizer
get_simulation_particle_indexes() const IMP::atom::Simulator
get_simulation_particles() const IMP::atom::Simulator
get_stop_on_good_score() const (defined in IMP::Optimizer)IMP::Optimizer
get_temperature() const IMP::atom::Simulator
get_type_name() const (defined in IMP::atom::MolecularDynamics)IMP::atom::MolecularDynamicsvirtual
get_version_info() const IMP::atom::MolecularDynamicsvirtual
handle_set_has_required_score_states(bool)IMP::ModelObjectprotectedvirtual
initialize() (defined in IMP::atom::MolecularDynamics)IMP::atom::MolecularDynamicsprotected
ModelObject(Model *m, std::string name) (defined in IMP::ModelObject)IMP::ModelObject
MolecularDynamics(Model *m=nullptr)IMP::isd::MolecularDynamics
NonCopyable() (defined in IMP::NonCopyable)IMP::NonCopyableprotected
Object(std::string name)IMP::Objectprotected
optimize(unsigned int max_steps)IMP::Optimizer
Optimizer(Model *m, std::string name="Optimizer %1%") (defined in IMP::Optimizer)IMP::Optimizer
propagate_coordinates(const ParticleIndexes &ps, double step_size)IMP::isd::MolecularDynamicsprotectedvirtual
propagate_velocities(const ParticleIndexes &ps, double step_size)IMP::isd::MolecularDynamicsprotectedvirtual
remove_optimizer_state(OptimizerState *d) (defined in IMP::Optimizer)IMP::Optimizer
remove_optimizer_states(const OptimizerStates &d) (defined in IMP::Optimizer)IMP::Optimizer
remove_particle(Particle *d) (defined in IMP::atom::Simulator)IMP::atom::Simulator
remove_particles(const Particles &d) (defined in IMP::atom::Simulator)IMP::atom::Simulator
reserve_optimizer_states(unsigned int sz) (defined in IMP::Optimizer)IMP::Optimizer
reserve_particles(unsigned int sz) (defined in IMP::atom::Simulator)IMP::atom::Simulator
set_check_level(CheckLevel l)IMP::Object
set_current_time(double ct)IMP::atom::Simulator
set_has_dependencies(bool tf)IMP::ModelObject
set_has_required_score_states(bool tf)IMP::ModelObject
set_log_level(LogLevel l)IMP::Object
set_maximum_time_step(double ts) (defined in IMP::atom::Simulator)IMP::atom::Simulator
set_name(std::string name) (defined in IMP::Object)IMP::Object
set_optimizer_states(const OptimizerStates &ps) (defined in IMP::Optimizer)IMP::Optimizer
set_optimizer_states_order(const OptimizerStates &objs) (defined in IMP::Optimizer)IMP::Optimizer
set_particles(const Particles &ps) (defined in IMP::atom::Simulator)IMP::atom::Simulator
set_particles_order(const Particles &objs) (defined in IMP::atom::Simulator)IMP::atom::Simulator
set_scoring_function(ScoringFunctionAdaptor sf)IMP::Optimizervirtual
set_stop_on_good_score(bool tf)IMP::Optimizer
set_temperature(double d)IMP::atom::Simulator
set_velocity_cap(Float velocity_cap)IMP::atom::MolecularDynamics
set_was_used(bool tf) const IMP::Object
setup(const ParticleIndexes &ps)IMP::atom::MolecularDynamicsvirtual
setup_degrees_of_freedom(const ParticleIndexes &ps) (defined in IMP::isd::MolecularDynamics)IMP::isd::MolecularDynamicsprotectedvirtual
show(std::ostream &out=std::cout) const (defined in IMP::Object)IMP::Object
simulate(double time_in_fs)IMP::atom::Simulator
simulate_wave(double time_in_fs, double max_time_step_factor=10.0, double base=1.5)IMP::atom::Simulator
Simulator(Model *m, std::string name="Simulator %1%", double wave_factor=1.0)IMP::atom::Simulator
update_states() const IMP::Optimizerprotected
velocity_cap_IMP::atom::MolecularDynamicsprotected
vnuis_IMP::isd::MolecularDynamicsprotected
~ModelObject() (defined in IMP::ModelObject)IMP::ModelObject
~MolecularDynamics() (defined in IMP::atom::MolecularDynamics)IMP::atom::MolecularDynamicsprotectedvirtual
~Object() (defined in IMP::Object)IMP::Objectvirtual