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stimulation_langevin.hh
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stimulation_langevin.hh
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/**
* @file stimulation_langevin.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Srinivasa Babu Ramisetti <srinivasa.ramisetti@epfl.ch>
*
* @date Fri Nov 08 12:27:05 2013
*
* @brief This stimulator applies a Langevin thermostat
*
* @section LICENSE
*
* Copyright (©) 2010-2011 EPFL (Ecole Polytechnique Fédérale de Lausanne)
* Laboratory (LSMS - Laboratoire de Simulation en Mécanique des Solides)
*
* LibMultiScale is free software: you can redistribute it and/or modify it
* under the
* terms of the GNU Lesser General Public License as published by the Free
* Software Foundation, either version 3 of the License, or (at your option) any
* later version.
*
* LibMultiScale is distributed in the hope that it will be useful, but
* WITHOUT ANY
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
* A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
* details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with LibMultiScale. If not, see <http://www.gnu.org/licenses/>.
*
*/
/* -------------------------------------------------------------------------- */
#ifndef STIMULATION_LANGEVIN_H
#define STIMULATION_LANGEVIN_H
/* -------------------------------------------------------------------------- */
#include "compute_compatibility.hh"
#include "math_tools.hh"
#include "stimulation_interface.hh"
#include "units.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
class StimulationLangevin : public StimulationInterface {
public:
DECLARE_STIMULATION(StimulationLangevin, _or<MD>);
//! most generic stimulate function
template <typename _Input> void stimulate(_Input &cont);
template <bool computeWork, bool computeWorkPerAtom, typename _Input>
void __attribute__((noinline)) addForce(_Input &cont);
template <bool computeWork, bool computeWorkPerAtom, typename _Input>
void frictionCorrection(_Input &cont);
template <bool computeWork, bool computeWorkPerAtom, typename _Input>
void restitutionCorrection(_Input &cont);
// template <bool computeWork, bool computeWorkPerAtom>
// void accountFrictionWork(Real friction_term, Real velocity, UInt index);
// template <bool computeWork, bool computeWorkPerAtom>
// void accountRestitutionWork(Real friction_term, Real velocity, UInt index);
template <typename _Input> void resetOldWorkPerAtom(_Input &cont);
template <typename _Input> void gatherWork(_Input &cont);
Real computeEnergy(std::vector<Real> &force);
void init() override;
//! return per atom friction work
auto &getFrictionWorkPerAtom() {
return this->getOutputAsArray("friction_work_per_atom");
};
//! return per atom restitution work
auto &getRestitutionWorkPerAtom() {
return this->getOutputAsArray("restitution_work_per_atom");
};
//! return friction work
Real getFrictionWork() { return friction_work; };
//! return global restitution work
Real getRestitutionWork() { return restitution_work; };
// //! return temperature input
Real getTemperature() { return this->temperature; };
protected:
Quantity<Time> damp;
Quantity<Temperature> temperature;
Quantity<Time> timestep;
long seed;
//! compute information
// ComputeCompatibility friction_restitution_work;
//! compute for per-atom information
// ComputeCompatibility old_friction_per_atom;
// ComputeCompatibility old_restitution_per_atom;
// ComputeCompatibility friction_work_per_atom;
// ComputeCompatibility restitution_work_per_atom;
//! current frictional work
Real friction_work;
Real restitution_work;
//! cumulated frictional work
Real cumulated_friction_work;
Real cumulated_restitution_work;
//! flag to decide if the work should be computed
bool compute_work_flag;
//! flag to decide if the work per atom should be computed
bool compute_work_peratom_flag;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
#endif

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