ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use get_(fix|compute)_by_id() instead of find_(fix|compute)()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-10-20 02:47:26 -04:00
parent 8cd4460c62
commit 2e362b1f3f
10 changed files with 268 additions and 345 deletions
Download Patch File Download Diff File Expand all files Collapse all files

366
src/library.cpp
View File

@ -1689,9 +1689,8 @@ void *lammps_extract_compute(void *handle, const char *id, int style, int type)
BEGIN_CAPTURE
{
int icompute = lmp->modify->find_compute(id);
if (icompute < 0) return nullptr;
Compute *compute = lmp->modify->compute[icompute];
auto compute = lmp->modify->get_compute_by_id(id);
if (!compute) return nullptr;
if (style == LMP_STYLE_GLOBAL) {
if (type == LMP_TYPE_SCALAR) {
@ -1876,9 +1875,8 @@ void *lammps_extract_fix(void *handle, const char *id, int style, int type,
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0) return nullptr;
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) return nullptr;
if (style == LMP_STYLE_GLOBAL) {
if (type == LMP_TYPE_SCALAR) {
@ -2868,10 +2866,9 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
BEGIN_CAPTURE
{
#if defined(LAMMPS_BIGBIG)
lmp->error->all(FLERR,"Library function lammps_gather"
" not compatible with -DLAMMPS_BIGBIG");
lmp->error->all(FLERR,"Library function lammps_gather not compatible with -DLAMMPS_BIGBIG");
#else
int i,j,offset,fcid,ltype,icol;
int i,j,offset,ltype;
// error if tags are not defined or not consecutive
@ -2892,76 +2889,72 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
if (vptr==nullptr && utils::strmatch(name,"^f_")) {
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
auto fix = lmp->modify->get_fix_by_id(&name[2]);
if (!fix) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: unknown fix id");
return;
}
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (fix->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather:"
" fix does not return peratom data");
lmp->error->warning(FLERR,"lammps_gather: fix does not return peratom data");
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
if ((count > 1) && (fix->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather:"
" count != values peratom for fix");
lmp->error->warning(FLERR,"lammps_gather: count != values peratom for fix");
return;
}
if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) {
if (lmp->update->ntimestep % fix->peratom_freq) {
if (lmp->comm->me == 0)
lmp->error->all(FLERR,"lammps_gather:"
" fix not computed at compatible time");
lmp->error->all(FLERR,"lammps_gather: fix not computed at compatible time");
return;
}
if (count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom;
else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
if (count==1) vptr = (void *) fix->vector_atom;
else vptr = (void *) fix->array_atom;
}
// compute
if (vptr==nullptr && utils::strmatch(name,"^c_")) {
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
auto compute = lmp->modify->get_compute_by_id(&name[2]);
if (!compute) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: unknown compute id");
return;
}
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (compute->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather:"
" compute does not return peratom data");
lmp->error->warning(FLERR,"lammps_gather: compute does not return peratom data");
return;
}
if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) {
if ((count > 1) && (compute->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather:"
" count != values peratom for compute");
lmp->error->warning(FLERR,"lammps_gather: count != values peratom for compute");
return;
}
if (lmp->modify->compute[fcid]->invoked_peratom != lmp->update->ntimestep)
lmp->modify->compute[fcid]->compute_peratom();
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom;
else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
if (count==1) vptr = (void *) compute->vector_atom;
else vptr = (void *) compute->array_atom;
}
// custom fix property/atom vector or array
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if (utils::strmatch(name,"^[id]_")) fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
int idx,icol;
if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
else idx = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (idx < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id");
return;
@ -2972,23 +2965,23 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type");
return;
}
if (count == 1 && icol != 0) {
if ((count == 1) && (icol != 0)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
return;
}
if (count > 1 && icol != count) {
if ((count > 1) && (icol != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom count");
return;
}
if (count == 1) {
if (ltype==0) vptr = (void *) lmp->atom->ivector[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
if (ltype==0) vptr = (void *) lmp->atom->ivector[idx];
else vptr = (void *) lmp->atom->dvector[idx];
} else {
if (ltype==0) vptr = (void *) lmp->atom->iarray[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
if (ltype==0) vptr = (void *) lmp->atom->iarray[idx];
else vptr = (void *) lmp->atom->darray[idx];
}
}
@ -3111,7 +3104,7 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
lmp->error->all(FLERR,"Library function lammps_gather_concat"
" not compatible with -DLAMMPS_BIGBIG");
#else
int i,offset,fcid,ltype,icol;
int i,offset,ltype;
// error if tags are not defined or not consecutive
@ -3131,70 +3124,71 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
if (vptr==nullptr && utils::strmatch(name,"^f_")) {
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
auto fix = lmp->modify->get_fix_by_id(&name[2]);
if (!fix) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id");
return;
}
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (fix->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: fix does not return peratom data");
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
if ((count > 1) && (fix->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: count != values peratom for fix");
return;
}
if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) {
if (lmp->update->ntimestep % fix->peratom_freq) {
if (lmp->comm->me == 0)
lmp->error->all(FLERR,"lammps_gather_concat: fix not computed at compatible time");
return;
}
if (count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom;
else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
if (count==1) vptr = (void *) fix->vector_atom;
else vptr = (void *) fix->array_atom;
}
// compute
if (vptr==nullptr && utils::strmatch(name,"^c_")) {
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
auto compute = lmp->modify->get_compute_by_id(&name[2]);
if (!compute) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id");
return;
}
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (compute->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: compute does not return peratom data");
return;
}
if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) {
if ((count > 1) && (compute->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: count != values peratom for compute");
return;
}
if (lmp->modify->compute[fcid]->invoked_peratom != lmp->update->ntimestep)
lmp->modify->compute[fcid]->compute_peratom();
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom;
else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
if (count==1) vptr = (void *) compute->vector_atom;
else vptr = (void *) compute->array_atom;
}
// custom per-atom vector or array
if ((vptr==nullptr) && utils::strmatch(name,"^[id]2?_")) {
if (utils::strmatch(name,"^[id]_")) fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
int idx,icol;
if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
else idx = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (idx < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: unknown property/atom id");
return;
@ -3205,23 +3199,23 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom type");
return;
}
if (count == 1 && icol != 0) {
if ((count == 1) && (icol != 0)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom count");
return;
}
if (count > 1 && icol != count) {
if ((count > 1) && (icol != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom count");
return;
}
if (count == 1) {
if (ltype==0) vptr = (void *) lmp->atom->ivector[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
if (ltype==0) vptr = (void *) lmp->atom->ivector[idx];
else vptr = (void *) lmp->atom->dvector[idx];
} else {
if (ltype==0) vptr = (void *) lmp->atom->iarray[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
if (ltype==0) vptr = (void *) lmp->atom->iarray[idx];
else vptr = (void *) lmp->atom->darray[idx];
}
}
@ -3364,7 +3358,7 @@ void lammps_gather_subset(void *handle, char *name,
lmp->error->all(FLERR,"Library function lammps_gather_subset() "
"is not compatible with -DLAMMPS_BIGBIG");
#else
int i,j,m,offset,fcid,ltype,icol;
int i,j,m,offset,ltype;
tagint id;
// error if tags are not defined or not consecutive
@ -3384,71 +3378,70 @@ void lammps_gather_subset(void *handle, char *name,
if (vptr==nullptr && utils::strmatch(name,"^f_")) {
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
auto fix = lmp->modify->get_fix_by_id(&name[2]);
if (!fix) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id");
return;
}
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (fix->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset:"
" fix does not return peratom data");
lmp->error->warning(FLERR,"lammps_gather_subset: fix does not return peratom data");
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
if ((count > 1) && (fix->size_peratom_cols != count)) {
lmp->error->warning(FLERR,"lammps_gather_subset: count != values peratom for fix");
return;
}
if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) {
if (lmp->update->ntimestep % fix->peratom_freq) {
if (lmp->comm->me == 0)
lmp->error->all(FLERR,"lammps_gather_subset: fix not computed at compatible time");
return;
}
if (count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom;
else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
if (count==1) vptr = (void *) fix->vector_atom;
else vptr = (void *) fix->array_atom;
}
// compute
if (vptr==nullptr && utils::strmatch(name,"^c_")) {
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
auto compute = lmp->modify->get_compute_by_id(&name[2]);
if (!compute) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id");
return;
}
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (compute->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: compute does not return peratom data");
return;
}
if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) {
if ((count > 1) && (compute->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: count != values peratom for compute");
return;
}
if (lmp->modify->compute[fcid]->invoked_peratom != lmp->update->ntimestep)
lmp->modify->compute[fcid]->compute_peratom();
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom;
else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
if (count==1) vptr = (void *) compute->vector_atom;
else vptr = (void *) compute->array_atom;
}
// custom fix property/atom vector or array
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
int idx,icol;
if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
else idx = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (idx < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: unknown property/atom id");
return;
@ -3471,11 +3464,11 @@ void lammps_gather_subset(void *handle, char *name,
}
if (count == 1) {
if (ltype==0) vptr = (void *) lmp->atom->ivector[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
if (ltype==0) vptr = (void *) lmp->atom->ivector[idx];
else vptr = (void *) lmp->atom->dvector[idx];
} else {
if (ltype==0) vptr = (void *) lmp->atom->iarray[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
if (ltype==0) vptr = (void *) lmp->atom->iarray[idx];
else vptr = (void *) lmp->atom->darray[idx];
}
}
@ -3611,7 +3604,7 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
lmp->error->all(FLERR,"Library function lammps_scatter() "
"is not compatible with -DLAMMPS_BIGBIG");
#else
int i,j,m,offset,fcid,ltype,icol;
int i,j,m,offset,ltype;
// error if tags are not defined or not consecutive or no atom map
// NOTE: test that name = image or ids is not a 64-bit int in code?
@ -3634,70 +3627,66 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
if (vptr==nullptr && utils::strmatch(name,"^f_")) {
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
auto fix = lmp->modify->get_fix_by_id(&name[2]);
if (!fix) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter: unknown fix id");
return;
}
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (fix->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter:"
" fix does not return peratom data");
lmp->error->warning(FLERR,"lammps_scatter: fix does not return peratom data");
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
if ((count > 1) && (fix->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter:"
" count != values peratom for fix");
lmp->error->warning(FLERR,"lammps_scatter: count != values peratom for fix");
return;
}
if (count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom;
else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
if (count==1) vptr = (void *) fix->vector_atom;
else vptr = (void *) fix->array_atom;
}
// compute
if (vptr==nullptr && utils::strmatch(name,"^c_")) {
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
auto compute = lmp->modify->get_compute_by_id(&name[2]);
if (!compute) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter: unknown compute id");
return;
}
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (compute->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter:"
" compute does not return peratom data");
lmp->error->warning(FLERR,"lammps_scatter: compute does not return peratom data");
return;
}
if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) {
if ((count > 1) && (compute->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter:"
" count != values peratom for compute");
lmp->error->warning(FLERR,"lammps_scatter: count != values peratom for compute");
return;
}
if (lmp->modify->compute[fcid]->invoked_peratom != lmp->update->ntimestep)
lmp->modify->compute[fcid]->compute_peratom();
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom;
else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
if (count==1) vptr = (void *) compute->vector_atom;
else vptr = (void *) compute->array_atom;
}
// custom fix property/atom vector or array
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
int idx,icol;
if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
else idx = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (idx < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id");
return;
@ -3720,11 +3709,11 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
}
if (count == 1) {
if (ltype==0) vptr = (void *) lmp->atom->ivector[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
if (ltype==0) vptr = (void *) lmp->atom->ivector[idx];
else vptr = (void *) lmp->atom->dvector[idx];
} else {
if (ltype==0) vptr = (void *) lmp->atom->iarray[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
if (ltype==0) vptr = (void *) lmp->atom->iarray[idx];
else vptr = (void *) lmp->atom->darray[idx];
}
}
@ -3833,7 +3822,7 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
lmp->error->all(FLERR,"Library function lammps_scatter_subset() "
"is not compatible with -DLAMMPS_BIGBIG");
#else
int i,j,m,offset,fcid,ltype,icol;
int i,j,m,offset,ltype;
tagint id;
// error if tags are not defined or no atom map
@ -3855,70 +3844,66 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
if (vptr==nullptr && utils::strmatch(name,"^f_")) {
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
auto fix = lmp->modify->get_fix_by_id(&name[2]);
if (!fix) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id");
return;
}
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (fix->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset:"
" fix does not return peratom data");
lmp->error->warning(FLERR,"lammps_scatter_subset: fix does not return peratom data");
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
if ((count > 1) && (fix->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset:"
" count != values peratom for fix");
lmp->error->warning(FLERR,"lammps_scatter_subset: count != values peratom for fix");
return;
}
if (count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom;
else vptr = (void *) lmp->modify->fix[fcid]->array_atom;
if (count==1) vptr = (void *) fix->vector_atom;
else vptr = (void *) fix->array_atom;
}
// compute
if (vptr==nullptr && utils::strmatch(name,"^c_")) {
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
auto compute = lmp->modify->get_compute_by_id(&name[2]);
if (!compute) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id");
return;
}
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (compute->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset:"
" compute does not return peratom data");
lmp->error->warning(FLERR,"lammps_scatter_subset: compute does not return peratom data");
return;
}
if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) {
if ((count > 1) && (compute->size_peratom_cols != count)) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset:"
" count != values peratom for compute");
lmp->error->warning(FLERR,"lammps_scatter_subset: count != values peratom for compute");
return;
}
if (lmp->modify->compute[fcid]->invoked_peratom != lmp->update->ntimestep)
lmp->modify->compute[fcid]->compute_peratom();
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom;
else vptr = (void *) lmp->modify->compute[fcid]->array_atom;
if (count==1) vptr = (void *) compute->vector_atom;
else vptr = (void *) compute->array_atom;
}
// custom fix property/atom vector or array
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
int idx,icol;
if (utils::strmatch(name,"^[id]_")) idx = lmp->atom->find_custom(&name[2],ltype,icol);
else idx = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (idx < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset: unknown property/atom id");
return;
@ -3941,11 +3926,11 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
}
if (count == 1) {
if (ltype==0) vptr = (void *) lmp->atom->ivector[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
if (ltype==0) vptr = (void *) lmp->atom->ivector[idx];
else vptr = (void *) lmp->atom->dvector[idx];
} else {
if (ltype==0) vptr = (void *) lmp->atom->iarray[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
if (ltype==0) vptr = (void *) lmp->atom->iarray[idx];
else vptr = (void *) lmp->atom->darray[idx];
}
}
@ -4242,10 +4227,9 @@ int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int n
int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
LAMMPS *lmp = (LAMMPS *) handle;
const int ifix = lmp->modify->find_fix(id);
if (ifix < 0) return -1;
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) return -1;
Fix *fix = lmp->modify->fix[ifix];
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
@ -4272,10 +4256,9 @@ int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
int lammps_find_compute_neighlist(void* handle, const char *id, int reqid) {
LAMMPS *lmp = (LAMMPS *) handle;
const int icompute = lmp->modify->find_compute(id);
if (icompute < 0) return -1;
auto compute = lmp->modify->get_compute_by_id(id);
if (!compute) return -1;
Compute *compute = lmp->modify->compute[icompute];
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
@ -5089,11 +5072,8 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Cannot find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Cannot find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
@ -5153,16 +5133,14 @@ double **lammps_fix_external_get_force(void *handle, const char *id)
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
fexternal = (double **)fix->extract("fexternal",ifix);
int tmp;
fexternal = (double **)fix->extract("fexternal",tmp);
}
END_CAPTURE
return fexternal;
@ -5202,11 +5180,8 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
@ -5253,11 +5228,8 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
@ -5304,11 +5276,8 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
@ -5358,11 +5327,8 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
@ -5405,11 +5371,8 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
@ -5462,11 +5425,8 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0)
lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
Fix *fix = lmp->modify->fix[ifix];
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);