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get array and vector sizes from the avaiable APIs

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This commit is contained in:
Axel Kohlmeyer
2022-06-22 07:06:00 -04:00
parent 49331be33e
commit 37f056c455
2 changed files with 36 additions and 318 deletions
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177
examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
View File

@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str)
int lammps_extract_compute_vectorsize (void *ptr, char *id, int style)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int icompute = lmp->modify->find_compute(id);
if ( icompute < 0 ) return 0;
class Compute *compute = lmp->modify->compute[icompute];
if ( style == 0 )
{
if ( !compute->vector_flag )
return 0;
else
return compute->size_vector;
}
else if ( style == 1 )
{
return lammps_get_natoms (ptr);
}
else if ( style == 2 )
{
if ( !compute->local_flag )
return 0;
else
return compute->size_local_rows;
}
else
return 0;
int *size;
size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR);
if (size) return *size;
return 0;
}
void lammps_extract_compute_arraysize (void *ptr, char *id, int style,
int *nrows, int *ncols)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int icompute = lmp->modify->find_compute(id);
if ( icompute < 0 )
{
*nrows = 0;
*ncols = 0;
}
class Compute *compute = lmp->modify->compute[icompute];
if ( style == 0 )
{
if ( !compute->array_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = compute->size_array_rows;
*ncols = compute->size_array_cols;
}
}
else if ( style == 1 )
{
if ( !compute->peratom_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = lammps_get_natoms (ptr);
*ncols = compute->size_peratom_cols;
}
}
else if ( style == 2 )
{
if ( !compute->local_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = compute->size_local_rows;
*ncols = compute->size_local_cols;
}
}
else
{
*nrows = 0;
*ncols = 0;
}
int *tmp;
tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS);
if (tmp) *nrows = *tmp;
tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS);
if (tmp) *ncols = *tmp;
return;
}
int lammps_extract_fix_vectorsize (void *ptr, char *id, int style)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix(id);
if ( ifix < 0 ) return 0;
class Fix *fix = lmp->modify->fix[ifix];
if ( style == 0 )
{
if ( !fix->vector_flag )
return 0;
else
return fix->size_vector;
}
else if ( style == 1 )
{
return lammps_get_natoms (ptr);
}
else if ( style == 2 )
{
if ( !fix->local_flag )
return 0;
else
return fix->size_local_rows;
}
else
return 0;
int *size;
size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0);
if (size) return *size;
return 0;
}
void lammps_extract_fix_arraysize (void *ptr, char *id, int style,
int *nrows, int *ncols)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix(id);
if ( ifix < 0 )
{
*nrows = 0;
*ncols = 0;
}
class Fix *fix = lmp->modify->fix[ifix];
if ( style == 0 )
{
if ( !fix->array_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = fix->size_array_rows;
*ncols = fix->size_array_cols;
}
}
else if ( style == 1 )
{
if ( !fix->peratom_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = lammps_get_natoms (ptr);
*ncols = fix->size_peratom_cols;
}
}
else if ( style == 2 )
{
if ( !fix->local_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = fix->size_local_rows;
*ncols = fix->size_local_cols;
}
}
else
{
*nrows = 0;
*ncols = 0;
}
int *tmp;
tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0);
if (tmp) *nrows = *tmp;
tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0);
if (tmp) *ncols = *tmp;
return;
}
/* vim: set ts=3 sts=3 expandtab: */

177
examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp
View File

@ -57,181 +57,40 @@ void lammps_error_all (void *ptr, const char *file, int line, const char *str)
int lammps_extract_compute_vectorsize (void *ptr, char *id, int style)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int icompute = lmp->modify->find_compute(id);
if ( icompute < 0 ) return 0;
class Compute *compute = lmp->modify->compute[icompute];
if ( style == 0 )
{
if ( !compute->vector_flag )
return 0;
else
return compute->size_vector;
}
else if ( style == 1 )
{
return lammps_get_natoms (ptr);
}
else if ( style == 2 )
{
if ( !compute->local_flag )
return 0;
else
return compute->size_local_rows;
}
else
return 0;
int *size;
size = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_VECTOR);
if (size) return *size;
return 0;
}
void lammps_extract_compute_arraysize (void *ptr, char *id, int style,
int *nrows, int *ncols)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int icompute = lmp->modify->find_compute(id);
if ( icompute < 0 )
{
*nrows = 0;
*ncols = 0;
}
class Compute *compute = lmp->modify->compute[icompute];
if ( style == 0 )
{
if ( !compute->array_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = compute->size_array_rows;
*ncols = compute->size_array_cols;
}
}
else if ( style == 1 )
{
if ( !compute->peratom_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = lammps_get_natoms (ptr);
*ncols = compute->size_peratom_cols;
}
}
else if ( style == 2 )
{
if ( !compute->local_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = compute->size_local_rows;
*ncols = compute->size_local_cols;
}
}
else
{
*nrows = 0;
*ncols = 0;
}
int *tmp;
tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_ROWS);
if (tmp) *nrows = *tmp;
tmp = (int *) lammps_extract_compute(ptr, id, style, LMP_SIZE_COLS);
if (tmp) *ncols = *tmp;
return;
}
int lammps_extract_fix_vectorsize (void *ptr, char *id, int style)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix(id);
if ( ifix < 0 ) return 0;
class Fix *fix = lmp->modify->fix[ifix];
if ( style == 0 )
{
if ( !fix->vector_flag )
return 0;
else
return fix->size_vector;
}
else if ( style == 1 )
{
return lammps_get_natoms (ptr);
}
else if ( style == 2 )
{
if ( !fix->local_flag )
return 0;
else
return fix->size_local_rows;
}
else
return 0;
int *size;
size = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_VECTOR, 0, 0);
if (size) return *size;
return 0;
}
void lammps_extract_fix_arraysize (void *ptr, char *id, int style,
int *nrows, int *ncols)
{
class LAMMPS *lmp = (class LAMMPS *) ptr;
int ifix = lmp->modify->find_fix(id);
if ( ifix < 0 )
{
*nrows = 0;
*ncols = 0;
}
class Fix *fix = lmp->modify->fix[ifix];
if ( style == 0 )
{
if ( !fix->array_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = fix->size_array_rows;
*ncols = fix->size_array_cols;
}
}
else if ( style == 1 )
{
if ( !fix->peratom_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = lammps_get_natoms (ptr);
*ncols = fix->size_peratom_cols;
}
}
else if ( style == 2 )
{
if ( !fix->local_flag )
{
*nrows = 0;
*ncols = 0;
}
else
{
*nrows = fix->size_local_rows;
*ncols = fix->size_local_cols;
}
}
else
{
*nrows = 0;
*ncols = 0;
}
int *tmp;
tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_ROWS, 0, 0);
if (tmp) *nrows = *tmp;
tmp = (int *) lammps_extract_fix(ptr, id, style, LMP_SIZE_COLS, 0, 0);
if (tmp) *ncols = *tmp;
return;
}
/* vim: set ts=3 sts=3 expandtab: */