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rLIBMULTISCALE LibMultiScale
domain_md1d.hh
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/**
* @file domain_md1d.hh
*
* @author Guillaume Anciaux <guillaume.anciaux@epfl.ch>
* @author Srinivasa Babu Ramisetti <srinivasa.ramisetti@epfl.ch>
*
* @date Fri Jan 10 20:47:45 2014
*
* @brief This is the domain for 1d atomic chains
*
* @section LICENSE
*
* Copyright INRIA and CEA
*
* The LibMultiScale is a C++ parallel framework for the multiscale
* coupling methods dedicated to material simulations. This framework
* provides an API which makes it possible to program coupled simulations
* and integration of already existing codes.
*
* This Project was initiated in a collaboration between INRIA Futurs Bordeaux
* within ScAlApplix team and CEA/DPTA Ile de France.
* The project is now continued at the Ecole Polytechnique Fédérale de Lausanne
* within the LSMS/ENAC laboratory.
*
* This software is governed by the CeCILL-C license under French law and
* abiding by the rules of distribution of free software. You can use,
* modify and/ or redistribute the software under the terms of the CeCILL-C
* license as circulated by CEA, CNRS and INRIA at the following URL
* "http://www.cecill.info".
*
* As a counterpart to the access to the source code and rights to copy,
* modify and redistribute granted by the license, users are provided only
* with a limited warranty and the software's author, the holder of the
* economic rights, and the successive licensors have only limited
* liability.
*
* In this respect, the user's attention is drawn to the risks associated
* with loading, using, modifying and/or developing or reproducing the
* software by the user in light of its specific status of free software,
* that may mean that it is complicated to manipulate, and that also
* therefore means that it is reserved for developers and experienced
* professionals having in-depth computer knowledge. Users are therefore
* encouraged to load and test the software's suitability as regards their
* requirements in conditions enabling the security of their systems and/or
* data to be ensured and, more generally, to use and operate it in the
* same conditions as regards security.
*
* The fact that you are presently reading this means that you have had
* knowledge of the CeCILL-C license and that you accept its terms.
*
*/
#ifndef __LIBMULTISCALE_DOMAIN_MD1D_HH__
#define __LIBMULTISCALE_DOMAIN_MD1D_HH__
/* -------------------------------------------------------------------------- */
#include "container_md1d.hh"
#include "domain_md.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/**
* Class DomainAtomic
* domaine atomique
*/
class
DomainMD1D
:
public
DomainAtomic
<
ContainerMD1D
,
1
>
{
public
:
using
RefDof
=
RefMD1D
;
using
ContainerDofs
=
ContainerMD1D
;
using
IteratorDofs
=
ContainerMD1D
::
iterator
;
DomainMD1D
(
const
LMID
&
ID
,
CommGroup
&
group
);
~
DomainMD1D
();
ArrayView
getField
(
FieldType
field_type
)
override
;
void
updateGradient
()
override
;
void
updateAcceleration
()
override
;
ArrayView
acceleration
()
override
;
ArrayView
gradient
()
override
;
ArrayView
primal
()
override
;
ArrayView
primalTimeDerivative
()
override
;
ArrayView
mass
()
override
;
void
init
()
override
;
void
declareParams
()
override
;
Cube
getDomainBoundingBox
()
const
override
;
Cube
getSubDomainBoundingBox
()
const
override
{
LM_TOIMPLEMENT
;
};
void
setDomainBoundingBox
(
const
Cube
&
)
override
{
LM_TOIMPLEMENT
;
};
void
setSubDomainBoundingBox
(
const
Cube
&
)
override
{
LM_TOIMPLEMENT
;
};
Real
potentialEnergy
()
override
{
LM_TOIMPLEMENT
;
};
void
enforceCompatibility
()
override
;
bool
isPeriodic
(
UInt
dir
)
override
;
protected
:
//! get the elastic stiffness constant
Real
getElasticConstant
();
//! get R0
Real
getR0
();
int
getNbDofs
();
void
p1
();
void
p3
();
//! compute linear force (quadratic potential)
void
linearForceComputation
();
inline
Real
computeDistance
(
const
Real
&
xi
,
const
Real
&
xj
);
void
correctPBCPositions
();
UInt
getDim
();
void
getNeighborList
(
RefAtom
&
atom
,
UInt
count
,
std
::
vector
<
RefAtom
>
&
neigbhor_list
);
void
setPeriodicFlag
(
bool
flag
);
void
setReferenceManagerState
(
bool
state
);
Real
getEcin
()
{
LM_TOIMPLEMENT
;
};
Real
getDomainSize
();
void
computeNeighborLists
();
Real
ljForce
(
Real
rij
);
Real
ljBondEnergy
(
Real
rij
);
private
:
//! the neighbor list
std
::
vector
<
std
::
vector
<
UInt
>>
neighbor_lists
;
//! array for constraints
// std::vector<Real> stress;
//! interatomic distance
Quantity
<
Length
>
r0
;
//! cutoff radius
Quantity
<
Length
>
rcut
;
//! epsilon parameter for lennard jones
Quantity
<
Energy
>
epsilon
;
//! sigma parameter for lennard jones
Quantity
<
Length
>
sigma
;
//! equivalent stiffness
Real
stiffness_parameter
;
//! flag to activate periodic boundary conditions
bool
periodic_flag
;
/* ------------------------------------------------------------------------ */
// old material members
/* --------------------------------------------------------------------------
*/
//! per atom mass
Quantity
<
Mass
>
atomic_mass
;
//! flag to activate elasticity (linearize LJ)
bool
elastic_flag
;
//! if a shift is requested for the entire set of atoms
Quantity
<
Length
>
shift
;
//! the file to read the atomic points from
std
::
string
atom_file
;
};
/* -------------------------------------------------------------------------- */
__END_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
#endif
/* __LIBMULTISCALE_DOMAIN_MD1D_HH__ */
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