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lammps
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add ability to retrieve the number of local rows for computes returning local data 

this is done supporting the combination of type == 2 with style == 0,
i.e. a local scalar, which is not available in C++ (but there one can
access the compute style data member directly. for the python interface,
the pointer is automatically dereferenced and returned as a c_int.
This commit is contained in:
Axel Kohlmeyer 2018-04-19 18:37:15 -04:00
parent 164537cf37
commit 5bf8e1bc5b
2 changed files with 17 additions and 4 deletions
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11
python/lammps.py
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@ -384,9 +384,14 @@ class lammps(object):
ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
return ptr return ptr
if type == 2: if type == 2:
self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double)) if style == 0:
ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) self.lib.lammps_extract_compute.restype = POINTER(c_int)
return ptr ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
return ptr[0]
else:
self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
return ptr
return None return None
# extract fix info # extract fix info

10
src/library.cpp
View File

@ -480,10 +480,13 @@ void *lammps_extract_atom(void *ptr, char *name)
compute's internal data structure for the entity compute's internal data structure for the entity
caller should cast it to (double *) for a scalar or vector caller should cast it to (double *) for a scalar or vector
caller should cast it to (double **) for an array caller should cast it to (double **) for an array
for per-atom or local data, returns a pointer to the for per-atom or local vector/array data, returns a pointer to the
compute's internal data structure for the entity compute's internal data structure for the entity
caller should cast it to (double *) for a vector caller should cast it to (double *) for a vector
caller should cast it to (double **) for an array caller should cast it to (double **) for an array
for local data, accessing scalar data for the compute (type = 0),
returns a pointer that should be cast to (int *) which points to
an int with the number of local rows, i.e. the length of the local array.
returns a void pointer to the compute's internal data structure returns a void pointer to the compute's internal data structure
for the entity which the caller can cast to the proper data type for the entity which the caller can cast to the proper data type
returns a NULL if id is not recognized or style/type not supported returns a NULL if id is not recognized or style/type not supported
@ -541,6 +544,11 @@ void *lammps_extract_compute(void *ptr, char *id, int style, int type)
if (style == 2) { if (style == 2) {
if (!compute->local_flag) return NULL; if (!compute->local_flag) return NULL;
if (type == 0) {
if (compute->invoked_local != lmp->update->ntimestep)
compute->compute_local();
return (void *) &compute->size_local_rows;
}
if (type == 1) { if (type == 1) {
if (compute->invoked_local != lmp->update->ntimestep) if (compute->invoked_local != lmp->update->ntimestep)
compute->compute_local(); compute->compute_local();