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LangevinThermostatOptimizerState.h
Go to the documentation of this file.
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/**
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* \file IMP/atom/LangevinThermostatOptimizerState.h
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* \brief Maintains temperature during molecular dynamics using
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* a Langevin thermostat.
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*
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* Copyright 2007-2014 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H
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#define IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H
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#include <IMP/atom/atom_config.h>
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#include <
IMP/kernel/Particle.h
>
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#include <
IMP/base_types.h
>
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#include <
IMP/OptimizerState.h
>
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IMPATOM_BEGIN_NAMESPACE
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//! Maintains temperature during molecular dynamics.
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/** The thermostat scales velocities using the algorithm described in
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G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics",
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Phys. Rev. E 75, 056707 (2007)
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*/
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class
IMPATOMEXPORT
LangevinThermostatOptimizerState
:
public
OptimizerState
{
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public
:
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LangevinThermostatOptimizerState
(
Model
*m, ParticleIndexesAdaptor pis,
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double
temperature,
double
gamma);
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//! Set the particles to use.
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void
set_particles
(
const
kernel::Particles
&pis) { pis_ = pis; }
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double
get_temperature() {
return
temperature_; }
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double
get_gamma() {
return
gamma_; }
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void
set_temperature(
double
temperature) { temperature_ = temperature; }
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void
set_gamma(
double
gamma) { gamma_ = gamma; }
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//! Rescale the velocities now
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void
rescale_velocities()
const
;
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IMP_OBJECT_METHODS
(
LangevinThermostatOptimizerState
);
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protected
:
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virtual
void
do_update
(
unsigned
int
) IMP_OVERRIDE;
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private
:
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kernel::Particles
pis_;
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double
temperature_;
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double
gamma_;
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//! Keys of the xyz velocities
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FloatKey
vs_[3];
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};
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IMP_OBJECTS
(
LangevinThermostatOptimizerState
,
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LangevinThermostatOptimizerStates
);
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IMPATOM_END_NAMESPACE
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#endif
/* IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H */
IMP::kernel::Key< 0, true >
IMP::atom::LangevinThermostatOptimizerState
Maintains temperature during molecular dynamics.
Definition:
LangevinThermostatOptimizerState.h:25
base_types.h
Import IMP/kernel/base_types.h in the namespace.
IMP::kernel::OptimizerState::do_update
virtual void do_update(unsigned int)
Definition:
kernel/OptimizerState.h:119
IMP::atom::LangevinThermostatOptimizerState::set_particles
void set_particles(const kernel::Particles &pis)
Set the particles to use.
Definition:
LangevinThermostatOptimizerState.h:31
IMP::kernel::OptimizerState
Shared optimizer state that is invoked upon commitment of new coordinates.
Definition:
kernel/OptimizerState.h:43
IMP::base::Vector< base::Pointer< Particle > >
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition:
base/object_macros.h:25
Particle.h
Classes to handle individual model particles.
IMP_OBJECTS
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing sets of objects.
Definition:
base/object_macros.h:52
OptimizerState.h
Import IMP/kernel/OptimizerState.h in the namespace.
IMP::kernel::Model
Class for storing model, its restraints, constraints, and particles.
Definition:
kernel/Model.h:72