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rLIBMULTISCALE LibMultiScale
ref_atom_md1d.hh
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/**
* @file ref_atom_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 reference over atoms handled by the domainMD1D
*
* @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_REF_ATOM_MD1D_HH__
#define __LIBMULTISCALE_REF_ATOM_MD1D_HH__
/* -------------------------------------------------------------------------- */
#include "ref_atom.hh"
/* -------------------------------------------------------------------------- */
__BEGIN_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
class
ContainerMD1D
;
class
ComparatorRefMD1D
;
class
DomainMD1D
;
/* -------------------------------------------------------------------------- */
/**
* Class RefMD1D
*
*/
class
RefMD1D
:
public
RefAtom
<
1
,
RefMD1D
>
{
public
:
typedef
ComparatorRefMD1D
RefComparator
;
typedef
DomainMD1D
Domain
;
friend
class
IteratorMD1D
;
friend
class
ContainerMD1D
;
friend
class
ComparatorRefMD1D
;
static
constexpr
UInt
Dim
=
1
;
using
fields
=
field_list
<
_position0
,
_position
,
_displacement
,
_velocity
,
_force
,
_stress
,
_mass
,
_acceleration
>
;
RefMD1D
();
RefMD1D
(
ContainerMD1D
&
dom
,
UInt
index
=
0
);
bool
operator
==
(
RefMD1D
&
ref
)
{
return
(
ref
.
index_atom
==
index_atom
);
};
VectorView
<
Dim
>
position0
();
VectorView
<
Dim
>
position
();
AccessorAtomDof
<
RefMD1D
,
_displacement
>
displacement
();
VectorView
<
Dim
>
velocity
();
VectorView
<
Dim
>
force
();
VectorView
<
Dim
>
acceleration
();
VectorView
<
Dim
>
torque
();
VectorView
<
Dim
>
angular_velocity
();
Real
NormContrainte
()
{
return
0
;
};
Real
&
mass
();
void
setMass
(
Real
mass
);
UInt
typeID
()
{
return
0
;
};
Real
&
charge
();
UInt
id
();
UInt
tag
();
void
setIndex
(
UInt
n
);
UInt
getIndex
();
Real
getEPot
();
private
:
Real
*
_m
;
Real
*
_charge
;
Real
*
_p0
;
Real
*
_p
;
Real
*
_v
;
Real
*
_f
;
Real
*
_a
;
Real
*
_pe
;
// currently pointed atom
UInt
index_atom
;
};
/* -------------------------------------------------------------------------- */
inline
RefMD1D
::
RefMD1D
()
:
_m
(
nullptr
),
_charge
(
nullptr
),
_p0
(
nullptr
),
_p
(
nullptr
),
_v
(
nullptr
),
_f
(
nullptr
),
_a
(
nullptr
),
_pe
(
nullptr
),
index_atom
(
0
)
{}
/* -------------------------------------------------------------------------- */
inline
void
RefMD1D
::
setIndex
(
UInt
n
)
{
index_atom
=
n
;
}
/* -------------------------------------------------------------------------- */
inline
UInt
RefMD1D
::
getIndex
()
{
return
index_atom
;
}
/* -------------------------------------------------------------------------- */
inline
UInt
RefMD1D
::
id
()
{
return
index_atom
;
}
/* -------------------------------------------------------------------------- */
inline
void
RefMD1D
::
setMass
(
Real
mass
)
{
_m
[
index_atom
]
=
mass
;
}
/* -------------------------------------------------------------------------- */
inline
Real
&
RefMD1D
::
charge
()
{
return
_charge
[
index_atom
];
}
/* -------------------------------------------------------------------------- */
inline
UInt
RefMD1D
::
tag
()
{
return
index_atom
;
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
position0
()
{
return
VectorView
<
1
>
(
_p0
+
index_atom
);
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
position
()
{
return
VectorView
<
1
>
(
_p
+
index_atom
);
}
/* -------------------------------------------------------------------------- */
inline
AccessorAtomDof
<
RefMD1D
,
_displacement
>
RefMD1D
::
displacement
()
{
return
AccessorAtomDof
<
RefMD1D
,
_displacement
>
(
*
this
);
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
velocity
()
{
return
VectorView
<
1
>
(
_v
+
index_atom
);
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
torque
()
{
LM_TOIMPLEMENT
;
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
angular_velocity
()
{
LM_TOIMPLEMENT
;
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
force
()
{
return
VectorView
<
1
>
(
_f
+
index_atom
);
}
/* -------------------------------------------------------------------------- */
inline
VectorView
<
1
>
RefMD1D
::
acceleration
()
{
return
VectorView
<
1
>
(
_a
+
index_atom
);
}
/* -------------------------------------------------------------------------- */
inline
Real
&
RefMD1D
::
mass
()
{
return
_m
[
index_atom
];
}
/* -------------------------------------------------------------------------- */
inline
Real
RefMD1D
::
getEPot
()
{
return
_pe
[
index_atom
];
}
/* -------------------------------------------------------------------------- */
class
ComparatorRefMD1D
{
public
:
bool
operator
()(
RefMD1D
&
r1
,
RefMD1D
&
r2
)
const
{
return
r1
.
index_atom
<
r2
.
index_atom
;
}
bool
operator
()(
const
RefMD1D
&
r1
,
const
RefMD1D
&
r2
)
const
{
return
r1
.
index_atom
<
r2
.
index_atom
;
}
};
/* -------------------------------------------------------------------------- */
inline
std
::
ostream
&
operator
<<
(
std
::
ostream
&
os
,
RefMD1D
&
ref
)
{
UInt
n
=
ref
.
getIndex
();
os
<<
"MD1D reference : "
<<
n
;
return
os
;
}
__END_LIBMULTISCALE__
/* -------------------------------------------------------------------------- */
#endif
/* __LIBMULTISCALE_REF_ATOM_MD1D_HH__ */
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