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InterscaleOperators.cpp
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Wed, Jun 12, 23:43 (1 d, 23 h)
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rLAMMPS lammps
InterscaleOperators.cpp
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// ATC transfer headers
#include "InterscaleOperators.h"
#include "PerAtomQuantity.h"
#include "TransferOperator.h"
#include "MoleculeSet.h"
#include "ATC_Method.h"
//#include <typeinfo>
using
std
::
set
;
using
std
::
map
;
using
std
::
string
;
namespace
ATC
{
//--------------------------------------------------------
//--------------------------------------------------------
// Class InterscaleManager
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
InterscaleManager
::
InterscaleManager
(
ATC_Method
*
atc
)
:
atc_
(
atc
),
initialized_
(
false
),
prefix_
(
":fix_atc:"
)
{
fundamentalAtomQuantities_
.
resize
(
NUM_ATOM_TYPES
);
for
(
unsigned
int
i
=
0
;
i
<
NUM_ATOM_TYPES
;
i
++
)
{
fundamentalAtomQuantities_
[
i
].
resize
(
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
);
for
(
unsigned
int
j
=
0
;
j
<
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
;
j
++
)
fundamentalAtomQuantities_
[
i
][
j
]
=
NULL
;
}
}
//----------------------------------------------------
// Set_lammps_data_prefix
//--------------------------------------------------------
void
InterscaleManager
::
set_lammps_data_prefix
()
{
prefix_
=
(
atc_
->
lammps_interface
())
->
fix_id
()
+
prefix_
;
}
//--------------------------------------------------------
// Destructor
//--------------------------------------------------------
InterscaleManager
::~
InterscaleManager
()
{
clear
();
}
//--------------------------------------------------------
// clear
//--------------------------------------------------------
void
InterscaleManager
::
clear
()
{
// set all memory types to temporary
for
(
unsigned
int
i
=
0
;
i
<
NUM_ATOM_TYPES
;
i
++
)
{
for
(
unsigned
int
j
=
0
;
j
<
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
;
j
++
)
{
if
(
fundamentalAtomQuantities_
[
i
][
j
])
{
fundamentalAtomQuantities_
[
i
][
j
]
->
set_memory_type
(
TEMPORARY
);
}
}
}
set_memory_temporary
(
perAtomQuantities_
);
set_memory_temporary
(
perAtomIntQuantities_
);
set_memory_temporary
(
perAtomDiagonalMatrices_
);
set_memory_temporary
(
perAtomSparseMatrices_
);
set_memory_temporary
(
pairMaps_
);
set_memory_temporary
(
denseMatrices_
);
set_memory_temporary
(
denseMatricesInt_
);
set_memory_temporary
(
denseMatricesBool_
);
set_memory_temporary
(
sparseMatrices_
);
set_memory_temporary
(
diagonalMatrices_
);
set_memory_temporary
(
vectorSparMat_
);
set_memory_temporary
(
setInt_
);
set_memory_temporary
(
smallMoleculeSets_
);
// clean up maps and vectors
clear_temporary_data
();
}
//--------------------------------------------------------
// clear
//--------------------------------------------------------
void
InterscaleManager
::
clear_temporary_data
()
{
deletionList_
.
clear
();
int
listSize
=
fundamentalAtomQuantities_
.
size
()
+
perAtomQuantities_
.
size
()
+
perAtomIntQuantities_
.
size
()
+
perAtomDiagonalMatrices_
.
size
()
+
perAtomSparseMatrices_
.
size
();
listSize
+=
pairMaps_
.
size
()
+
denseMatrices_
.
size
()
+
denseMatricesInt_
.
size
()
+
denseMatricesBool_
.
size
()
+
sparseMatrices_
.
size
()
+
diagonalMatrices_
.
size
()
+
vectorSparMat_
.
size
()
+
setInt_
.
size
()
+
smallMoleculeSets_
.
size
();
deletionList_
.
reserve
(
listSize
);
create_deletion_list
();
for
(
unsigned
int
i
=
0
;
i
<
deletionList_
.
size
();
i
++
)
{
if
(
deletionList_
[
i
])
{
delete
deletionList_
[
i
];
}
}
}
//--------------------------------------------------------
// create_deletion_list
//--------------------------------------------------------
void
InterscaleManager
::
create_deletion_list
()
{
// set all quantities to unfound
dfs_prepare_loop
(
perAtomQuantities_
);
dfs_prepare_loop
(
perAtomIntQuantities_
);
dfs_prepare_loop
(
perAtomDiagonalMatrices_
);
dfs_prepare_loop
(
perAtomSparseMatrices_
);
dfs_prepare_loop
(
perAtomQuantities_
);
dfs_prepare_loop
(
pairMaps_
);
dfs_prepare_loop
(
denseMatrices_
);
dfs_prepare_loop
(
denseMatricesInt_
);
dfs_prepare_loop
(
denseMatricesBool_
);
dfs_prepare_loop
(
sparseMatrices_
);
dfs_prepare_loop
(
diagonalMatrices_
);
dfs_prepare_loop
(
vectorSparMat_
);
dfs_prepare_loop
(
setInt_
);
dfs_prepare_loop
(
smallMoleculeSets_
);
// perform dfs, special case for fundamental atom quantities
int
index
=
0
;
for
(
unsigned
int
i
=
0
;
i
<
NUM_ATOM_TYPES
;
i
++
)
{
for
(
unsigned
int
j
=
0
;
j
<
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
;
j
++
)
{
if
(
fundamentalAtomQuantities_
[
i
][
j
])
{
index
=
dfs_visit
(
fundamentalAtomQuantities_
[
i
][
j
],
index
);
if
((
fundamentalAtomQuantities_
[
i
][
j
])
->
memory_type
()
==
TEMPORARY
)
{
fundamentalAtomQuantities_
[
i
][
j
]
=
NULL
;
}
}
}
}
// dfs for everything else
dfs_visit_loop
(
perAtomQuantities_
,
index
);
dfs_visit_loop
(
perAtomIntQuantities_
,
index
);
dfs_visit_loop
(
perAtomDiagonalMatrices_
,
index
);
dfs_visit_loop
(
perAtomSparseMatrices_
,
index
);
dfs_visit_loop
(
pairMaps_
,
index
);
dfs_visit_loop
(
denseMatrices_
,
index
);
dfs_visit_loop
(
denseMatricesInt_
,
index
);
dfs_visit_loop
(
denseMatricesBool_
,
index
);
dfs_visit_loop
(
sparseMatrices_
,
index
);
dfs_visit_loop
(
diagonalMatrices_
,
index
);
dfs_visit_loop
(
vectorSparMat_
,
index
);
dfs_visit_loop
(
setInt_
,
index
);
dfs_visit_loop
(
smallMoleculeSets_
,
index
);
}
//--------------------------------------------------------
// dfs_visit
//--------------------------------------------------------
int
InterscaleManager
::
dfs_visit
(
DependencyManager
*
quantity
,
const
int
index
)
{
int
myIndex
=
index
;
set
<
DependencyManager
*
>::
iterator
it
;
bool
isTemporary
=
(
quantity
->
memory_type
()
==
TEMPORARY
);
for
(
it
=
(
quantity
->
dependentQuantities_
).
begin
();
it
!=
(
quantity
->
dependentQuantities_
).
end
();
it
++
)
{
// make sure that if quantity isn't persistent, none of it's depedencies are
if
((
*
it
)
->
memory_type
()
==
PERSISTENT
&&
isTemporary
)
{
throw
ATC_Error
(
"InterscaleManager::dfs_visit - a persistent quantity has a temporary dependency"
);
}
if
(
!
((
*
it
)
->
dfsFound_
))
{
myIndex
=
dfs_visit
(
*
it
,
myIndex
);
}
}
quantity
->
dfsFound_
=
true
;
if
(
isTemporary
)
deletionList_
.
push_back
(
quantity
);
return
++
myIndex
;
}
//--------------------------------------------------------
// initialize
//--------------------------------------------------------
void
InterscaleManager
::
initialize
()
{
// force all existing objects to reset
for
(
unsigned
int
i
=
0
;
i
<
NUM_ATOM_TYPES
;
i
++
)
{
for
(
unsigned
int
j
=
0
;
j
<
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
;
j
++
)
{
if
(
fundamentalAtomQuantities_
[
i
][
j
])
{
fundamentalAtomQuantities_
[
i
][
j
]
->
force_reset
();
}
}
}
force_reset_loop
(
perAtomQuantities_
);
force_reset_loop
(
perAtomIntQuantities_
);
force_reset_loop
(
perAtomDiagonalMatrices_
);
force_reset_loop
(
perAtomSparseMatrices_
);
force_reset_loop
(
perAtomQuantities_
);
force_reset_loop
(
pairMaps_
);
force_reset_loop
(
denseMatrices_
);
force_reset_loop
(
denseMatricesInt_
);
force_reset_loop
(
denseMatricesBool_
);
force_reset_loop
(
sparseMatrices_
);
force_reset_loop
(
diagonalMatrices_
);
force_reset_loop
(
vectorSparMat_
);
force_reset_loop
(
setInt_
);
force_reset_loop
(
smallMoleculeSets_
);
}
// access methods for atomic quantities
//--------------------------------------------------------
// fundamental_atom_quantity
//--------------------------------------------------------
FundamentalAtomQuantity
*
InterscaleManager
::
fundamental_atom_quantity
(
LammpsInterface
::
FundamentalAtomQuantity
id
,
AtomType
atomType
)
{
if
(
!
fundamentalAtomQuantities_
[
atomType
][
id
])
{
// create a new one if it doesn't exist
if
(
id
==
LammpsInterface
::
ATOM_MASS
)
{
double
*
mass
=
LammpsInterface
::
instance
()
->
atom_mass
();
if
(
mass
)
fundamentalAtomQuantities_
[
atomType
][
id
]
=
new
AtomMass
(
atc_
,
atomType
);
else
fundamentalAtomQuantities_
[
atomType
][
id
]
=
new
FundamentalAtomQuantity
(
atc_
,
id
,
atomType
);
}
else
fundamentalAtomQuantities_
[
atomType
][
id
]
=
new
FundamentalAtomQuantity
(
atc_
,
id
,
atomType
);
fundamentalAtomQuantities_
[
atomType
][
id
]
->
set_memory_type
(
PERSISTENT
);
}
return
fundamentalAtomQuantities_
[
atomType
][
id
];
}
//--------------------------------------------------------
// per_atom_quantity
//--------------------------------------------------------
PerAtomQuantity
<
double
>
*
InterscaleManager
::
per_atom_quantity
(
const
string
&
tag
)
{
return
return_quantity
(
perAtomQuantities_
,
tag
);
}
//--------------------------------------------------------
// per_atom_int_quantity
//--------------------------------------------------------
PerAtomQuantity
<
int
>
*
InterscaleManager
::
per_atom_int_quantity
(
const
string
&
tag
)
{
return
return_quantity
(
perAtomIntQuantities_
,
tag
);
}
//--------------------------------------------------------
// per_atom_diagonal_matrix
//--------------------------------------------------------
PerAtomDiagonalMatrix
<
double
>
*
InterscaleManager
::
per_atom_diagonal_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
perAtomDiagonalMatrices_
,
tag
);
}
//--------------------------------------------------------
// per_atom_sparse_matrix
//--------------------------------------------------------
PerAtomSparseMatrix
<
double
>
*
InterscaleManager
::
per_atom_sparse_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
perAtomSparseMatrices_
,
tag
);
}
//--------------------------------------------------------
// pair_map
//--------------------------------------------------------
PairMap
*
InterscaleManager
::
pair_map
(
const
string
&
tag
)
{
return
return_quantity
(
pairMaps_
,
tag
);
}
//--------------------------------------------------------
// add_per_atom_quantity
//--------------------------------------------------------
void
InterscaleManager
::
add_per_atom_quantity
(
PerAtomQuantity
<
double
>
*
atomQuantity
,
const
string
&
tag
)
{
add_comm_quantity
(
perAtomQuantities_
,
commList_
,
atomQuantity
,
tag
);
}
//--------------------------------------------------------
// add_per_atom_int_quantity
//--------------------------------------------------------
void
InterscaleManager
::
add_per_atom_int_quantity
(
PerAtomQuantity
<
int
>
*
atomQuantity
,
const
string
&
tag
)
{
add_comm_quantity
(
perAtomIntQuantities_
,
commIntList_
,
atomQuantity
,
tag
);
}
//--------------------------------------------------------
// add_per_atom_diagonal_matrix
//--------------------------------------------------------
void
InterscaleManager
::
add_per_atom_diagonal_matrix
(
PerAtomDiagonalMatrix
<
double
>
*
atomQuantity
,
const
string
&
tag
)
{
add_comm_quantity
(
perAtomDiagonalMatrices_
,
commDmList_
,
atomQuantity
,
tag
);
}
//--------------------------------------------------------
// add_per_atom_sparse_matrix
//--------------------------------------------------------
void
InterscaleManager
::
add_per_atom_sparse_matrix
(
PerAtomSparseMatrix
<
double
>
*
atomQuantity
,
const
string
&
tag
)
{
add_comm_quantity
(
perAtomSparseMatrices_
,
commSmList_
,
atomQuantity
,
tag
);
}
//--------------------------------------------------------
// add_pair_map
//--------------------------------------------------------
void
InterscaleManager
::
add_pair_map
(
PairMap
*
pairMap
,
const
string
&
tag
)
{
add_quantity
(
pairMaps_
,
pairMap
,
tag
);
}
//--------------------------------------------------------
// dense_matrix
//--------------------------------------------------------
DENS_MAN
*
InterscaleManager
::
dense_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
denseMatrices_
,
tag
);
}
//--------------------------------------------------------
// add_dense_matrix
//--------------------------------------------------------
void
InterscaleManager
::
add_dense_matrix
(
DENS_MAN
*
denseMatrix
,
const
string
&
tag
)
{
add_quantity
(
denseMatrices_
,
denseMatrix
,
tag
);
}
//--------------------------------------------------------
// dense_matrix_int
//--------------------------------------------------------
MatrixDependencyManager
<
DenseMatrix
,
int
>
*
InterscaleManager
::
dense_matrix_int
(
const
string
&
tag
)
{
return
return_quantity
(
denseMatricesInt_
,
tag
);
}
//--------------------------------------------------------
// add_dense_matrix_int
//--------------------------------------------------------
void
InterscaleManager
::
add_dense_matrix_int
(
MatrixDependencyManager
<
DenseMatrix
,
int
>
*
denseMatrix
,
const
string
&
tag
)
{
add_quantity
(
denseMatricesInt_
,
denseMatrix
,
tag
);
}
//--------------------------------------------------------
// dense_matrix_bool
//--------------------------------------------------------
MatrixDependencyManager
<
DenseMatrix
,
bool
>
*
InterscaleManager
::
dense_matrix_bool
(
const
string
&
tag
)
{
return
return_quantity
(
denseMatricesBool_
,
tag
);
}
//--------------------------------------------------------
// add_dense_matrix_bool
//--------------------------------------------------------
void
InterscaleManager
::
add_dense_matrix_bool
(
MatrixDependencyManager
<
DenseMatrix
,
bool
>
*
denseMatrix
,
const
string
&
tag
)
{
add_quantity
(
denseMatricesBool_
,
denseMatrix
,
tag
);
}
//--------------------------------------------------------
// sparse_matrix
//--------------------------------------------------------
SPAR_MAN
*
InterscaleManager
::
sparse_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
sparseMatrices_
,
tag
);
}
//--------------------------------------------------------
// add_sparse_matrix
//--------------------------------------------------------
void
InterscaleManager
::
add_sparse_matrix
(
SPAR_MAN
*
sparseMatrix
,
const
string
&
tag
)
{
add_quantity
(
sparseMatrices_
,
sparseMatrix
,
tag
);
}
//--------------------------------------------------------
// diagonal_matrix
//--------------------------------------------------------
DIAG_MAN
*
InterscaleManager
::
diagonal_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
diagonalMatrices_
,
tag
);
}
//--------------------------------------------------------
// add_sparse_matrix
//--------------------------------------------------------
void
InterscaleManager
::
add_diagonal_matrix
(
DIAG_MAN
*
diagonalMatrix
,
const
string
&
tag
)
{
add_quantity
(
diagonalMatrices_
,
diagonalMatrix
,
tag
);
}
//--------------------------------------------------------
// vector_spar_mat
//--------------------------------------------------------
VectorDependencyManager
<
SPAR_MAT
*
>
*
InterscaleManager
::
vector_sparse_matrix
(
const
string
&
tag
)
{
return
return_quantity
(
vectorSparMat_
,
tag
);
}
//--------------------------------------------------------
// add_vector_spar_mat
//--------------------------------------------------------
void
InterscaleManager
::
add_vector_sparse_matrix
(
VectorDependencyManager
<
SPAR_MAT
*
>
*
vectorSparMat
,
const
string
&
tag
)
{
add_quantity
(
vectorSparMat_
,
vectorSparMat
,
tag
);
}
//--------------------------------------------------------
// set_int
//--------------------------------------------------------
SetDependencyManager
<
int
>
*
InterscaleManager
::
set_int
(
const
string
&
tag
)
{
return
return_quantity
(
setInt_
,
tag
);
}
//--------------------------------------------------------
// add_set_int
//--------------------------------------------------------
void
InterscaleManager
::
add_set_int
(
SetDependencyManager
<
int
>
*
setInt
,
const
string
&
tag
)
{
add_quantity
(
setInt_
,
setInt
,
tag
);
}
//--------------------------------------------------------
// molecule_set
//--------------------------------------------------------
SmallMoleculeSet
*
InterscaleManager
::
small_molecule_set
(
const
string
&
tag
)
{
return
return_quantity
(
smallMoleculeSets_
,
tag
);
}
//--------------------------------------------------------
// add_molecule_set
//--------------------------------------------------------
void
InterscaleManager
::
add_small_molecule_set
(
SmallMoleculeSet
*
moleculeSet
,
const
string
&
tag
)
{
add_quantity
(
smallMoleculeSets_
,
moleculeSet
,
tag
);
moleculeSet
->
initialize
();
}
//--------------------------------------------------------
// find_tag
//--------------------------------------------------------
DependencyManager
*
InterscaleManager
::
find
(
const
string
&
tag
)
{
// REFACTOR add check for duplicate entries
DependencyManager
*
quantity
=
NULL
;
quantity
=
find_in_list
(
perAtomQuantities_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
perAtomIntQuantities_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
perAtomDiagonalMatrices_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
perAtomSparseMatrices_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
pairMaps_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
denseMatrices_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
denseMatricesInt_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
denseMatricesBool_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
sparseMatrices_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
diagonalMatrices_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
vectorSparMat_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
setInt_
,
tag
);
if
(
quantity
)
return
quantity
;
quantity
=
find_in_list
(
smallMoleculeSets_
,
tag
);
if
(
quantity
)
return
quantity
;
return
NULL
;
}
//--------------------------------------------------------
// remove
//--------------------------------------------------------
void
InterscaleManager
::
remove
(
const
string
&
tag
)
{
DependencyManager
*
toBeDeleted
=
find
(
tag
);
if
(
toBeDeleted
)
{
toBeDeleted
->
set_memory_type
(
TEMPORARY
);
}
}
//--------------------------------------------------------
// reset_nlocal
//--------------------------------------------------------
void
InterscaleManager
::
reset_nlocal
()
{
reset_nlocal_loop
(
perAtomSparseMatrices_
);
// this goes in between diagonal matrices and molecule sets above
}
//--------------------------------------------------------
// computes_force_reset
//--------------------------------------------------------
void
InterscaleManager
::
fundamental_force_reset
(
unsigned
quantity
)
{
for
(
unsigned
int
i
=
0
;
i
<
NUM_ATOM_TYPES
;
i
++
)
{
if
(
fundamentalAtomQuantities_
[
i
][
quantity
])
{
fundamentalAtomQuantities_
[
i
][
quantity
]
->
lammps_force_reset
();
}
}
}
//--------------------------------------------------------
// computes_force_reset
//--------------------------------------------------------
void
InterscaleManager
::
lammps_force_reset
()
{
for
(
unsigned
int
j
=
0
;
j
<
LammpsInterface
::
NUM_FUNDAMENTAL_ATOM_QUANTITIES
;
j
++
)
{
fundamental_force_reset
(
j
);
}
lammps_reset_loop
(
perAtomQuantities_
);
lammps_reset_loop
(
perAtomIntQuantities_
);
lammps_reset_loop
(
perAtomDiagonalMatrices_
);
lammps_reset_loop
(
perAtomSparseMatrices_
);
}
//--------------------------------------------------------
// size_comm_quantities
//--------------------------------------------------------
void
InterscaleManager
::
size_comm_quantities
()
{
size_comm_loop
(
commList_
);
size_comm_loop
(
commIntList_
);
size_comm_loop
(
commDmList_
);
size_comm_loop
(
commSmList_
);
}
//--------------------------------------------------------
// prepare_exchange
//--------------------------------------------------------
void
InterscaleManager
::
prepare_exchange
()
{
prepare_exchange_loop
(
perAtomIntQuantities_
);
prepare_exchange_loop
(
perAtomQuantities_
);
prepare_exchange_loop
(
perAtomDiagonalMatrices_
);
prepare_exchange_loop
(
perAtomSparseMatrices_
);
}
//--------------------------------------------------------
// post_exchange
//--------------------------------------------------------
void
InterscaleManager
::
post_exchange
()
{
post_exchange_loop
(
perAtomIntQuantities_
);
post_exchange_loop
(
perAtomQuantities_
);
post_exchange_loop
(
perAtomDiagonalMatrices_
);
post_exchange_loop
(
perAtomSparseMatrices_
);
post_exchange_loop
(
smallMoleculeSets_
);
post_exchange_loop
(
pairMaps_
);
}
//--------------------------------------------------------
// memory_usage
//--------------------------------------------------------
int
InterscaleManager
::
memory_usage
()
const
{
int
usage
=
0
;
memory_usage_loop
(
perAtomQuantities_
,
usage
);
memory_usage_loop
(
perAtomIntQuantities_
,
usage
);
memory_usage_loop
(
perAtomDiagonalMatrices_
,
usage
);
memory_usage_loop
(
perAtomSparseMatrices_
,
usage
);
return
usage
;
}
//--------------------------------------------------------
// pack_exchange
//--------------------------------------------------------
int
InterscaleManager
::
pack_exchange
(
int
i
,
double
*
buffer
)
{
int
index
=
0
;
pack_exchange_loop
(
perAtomQuantities_
,
index
,
i
,
&
buffer
[
index
]);
pack_exchange_loop
(
perAtomIntQuantities_
,
index
,
i
,
&
buffer
[
index
]);
pack_exchange_loop
(
perAtomDiagonalMatrices_
,
index
,
i
,
&
buffer
[
index
]);
pack_exchange_loop
(
perAtomSparseMatrices_
,
index
,
i
,
&
buffer
[
index
]);
return
index
;
}
//--------------------------------------------------------
// unpack_exchange
//--------------------------------------------------------
int
InterscaleManager
::
unpack_exchange
(
int
i
,
double
*
buffer
)
{
int
index
=
0
;
unpack_exchange_loop
(
perAtomQuantities_
,
index
,
i
,
&
buffer
[
index
]);
unpack_exchange_loop
(
perAtomIntQuantities_
,
index
,
i
,
&
buffer
[
index
]);
unpack_exchange_loop
(
perAtomDiagonalMatrices_
,
index
,
i
,
&
buffer
[
index
]);
unpack_exchange_loop
(
perAtomSparseMatrices_
,
index
,
i
,
&
buffer
[
index
]);
return
index
;
}
//--------------------------------------------------------
// pack_comm
//--------------------------------------------------------
int
InterscaleManager
::
pack_comm
(
int
index
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
)
{
int
size
=
0
;
//pack_comm_loop(commList_,size,index,buf,pbc_flag,pbc);
pack_comm_loop
(
commIntList_
,
size
,
index
,
buf
,
pbc_flag
,
pbc
);
//pack_comm_loop(commDmList_,size,index,buf,pbc_flag,pbc);
//pack_comm_loop(commSmList_,size,index,buf,pbc_flag,pbc);
return
size
;
}
//--------------------------------------------------------
// unpack_comm
//--------------------------------------------------------
int
InterscaleManager
::
unpack_comm
(
int
index
,
double
*
buf
)
{
int
size
=
0
;
//unpack_comm_loop(commList_,size,index,buf);
unpack_comm_loop
(
commIntList_
,
size
,
index
,
buf
);
//unpack_comm_loop(commDmList_,size,index,buf);
//unpack_comm_loop(commSmList_,size,index,buf);
return
size
;
}
//--------------------------------------------------------
// grow_array
//--------------------------------------------------------
void
InterscaleManager
::
grow_arrays
(
int
nmax
)
{
grow_arrays_loop
(
perAtomQuantities_
,
nmax
);
grow_arrays_loop
(
perAtomIntQuantities_
,
nmax
);
grow_arrays_loop
(
perAtomDiagonalMatrices_
,
nmax
);
grow_arrays_loop
(
perAtomSparseMatrices_
,
nmax
);
}
//--------------------------------------------------------
// copy_array
//--------------------------------------------------------
void
InterscaleManager
::
copy_arrays
(
int
i
,
int
j
)
{
copy_arrays_loop
(
perAtomQuantities_
,
i
,
j
);
copy_arrays_loop
(
perAtomIntQuantities_
,
i
,
j
);
copy_arrays_loop
(
perAtomDiagonalMatrices_
,
i
,
j
);
copy_arrays_loop
(
perAtomSparseMatrices_
,
i
,
j
);
}
};
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