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update code

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This commit is contained in:
Axel Kohlmeyer
2021-08-18 18:06:21 -04:00
parent f6874af7e5
commit b19a211d70
3 changed files with 101 additions and 145 deletions
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148
src/library.cpp
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@ -2829,7 +2829,7 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
{
#if defined(LAMMPS_BIGBIG)
lmp->error->all(FLERR,"Library function lammps_gather"
" not compatible with -DLAMMPS_BIGBIG");
" not compatible with -DLAMMPS_BIGBIG");
#else
int i,j,offset,fcid,ltype,icol;
@ -2915,14 +2915,10 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
}
// custom fix property/atom vector or array
// OLDSTYLE code
if ((vptr == nullptr) &&
((strstr(name,"d_") == name) || (strstr(name,"i_") == name) ||
(strstr(name,"d2_") == name) || (strstr(name,"i2_") == name))) {
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if ((strstr(name,"d_") == name) || (strstr(name,"i_") == name))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
if (utils::strmatch(name,"^[id]_")) fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
@ -2948,11 +2944,11 @@ void lammps_gather(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[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
} 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[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
}
}
@ -2960,7 +2956,7 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data)
if (vptr == nullptr) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather: undefined property name");
lmp->error->warning(FLERR,"lammps_gather: undefined property name");
return;
}
@ -3104,20 +3100,17 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
if (lmp->modify->fix[fcid]->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat:"
" fix does not return peratom data");
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 (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat:"
" count != values peratom for fix");
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->comm->me == 0)
lmp->error->all(FLERR,"lammps_gather_concat:"
" fix not computed at compatible time");
lmp->error->all(FLERR,"lammps_gather_concat: fix not computed at compatible time");
return;
}
@ -3138,14 +3131,12 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat:"
" compute does not return peratom data");
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 (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat:"
" count != values peratom for compute");
lmp->error->warning(FLERR,"lammps_gather_concat: count != values peratom for compute");
return;
}
@ -3157,48 +3148,40 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
}
// custom per-atom vector or array
// OLDSTYLE code
if ((vptr==nullptr) &&
((strstr(name,"d_") == name) || (strstr(name,"i_") == name) ||
(strstr(name,"d2_") == name) || (strstr(name,"i2_") == name))) {
if ((vptr==nullptr) && utils::strmatch(name,"^[id]2?_")) {
if ((strstr(name,"d_") == name) || (strstr(name,"i_") == name))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
if (utils::strmatch(name,"^[id]_")) fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: "
"unknown property/atom id");
lmp->error->warning(FLERR,"lammps_gather_concat: unknown property/atom id");
return;
}
if (ltype != type) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: "
"mismatch property/atom type");
lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom type");
return;
}
if (count == 1 && icol != 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: "
"mismatch property/atom count");
lmp->error->warning(FLERR,"lammps_gather_concat: mismatch property/atom count");
return;
}
if (count > 1 && icol != count) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: "
"mismatch property/atom count");
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[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
} 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[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
}
}
@ -3206,7 +3189,7 @@ void lammps_gather_concat(void *handle, char *name, int type, int count, void *d
if (vptr == nullptr) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_concat: undefined property name");
lmp->error->warning(FLERR,"lammps_gather_concat: undefined property name");
return;
}
@ -3375,14 +3358,12 @@ void lammps_gather_subset(void *handle, char *name,
return;
}
if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) {
lmp->error->warning(FLERR,"lammps_gather_subset:"
" count != values peratom for fix");
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->comm->me == 0)
lmp->error->all(FLERR,"lammps_gather_subset:"
" fix not computed at compatible time");
lmp->error->all(FLERR,"lammps_gather_subset: fix not computed at compatible time");
return;
}
@ -3403,14 +3384,12 @@ void lammps_gather_subset(void *handle, char *name,
if (lmp->modify->compute[fcid]->peratom_flag == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset:"
" compute does not return peratom data");
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 (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset:"
" count != values peratom for compute");
lmp->error->warning(FLERR,"lammps_gather_subset: count != values peratom for compute");
return;
}
@ -3422,48 +3401,41 @@ void lammps_gather_subset(void *handle, char *name,
}
// custom fix property/atom vector or array
// OLDSTYLE code
if ((vptr == nullptr) &&
((strstr(name,"d_") == name) || (strstr(name,"i_") == name) ||
(strstr(name,"d2_") == name) || (strstr(name,"i2_") == name))) {
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if ((strstr(name,"d_") == name) || (strstr(name,"i_") == name))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: "
"unknown property/atom id");
lmp->error->warning(FLERR,"lammps_gather_subset: unknown property/atom id");
return;
}
if (ltype != type) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: "
"mismatch property/atom type");
lmp->error->warning(FLERR,"lammps_gather_subset: mismatch property/atom type");
return;
}
if (count == 1 && icol != 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: "
"mismatch property/atom count");
lmp->error->warning(FLERR,"lammps_gather_subset: mismatch property/atom count");
return;
}
if (count > 1 && icol != count) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: "
"mismatch property/atom count");
lmp->error->warning(FLERR,"lammps_gather_subset: 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[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
} 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[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
}
}
@ -3471,7 +3443,7 @@ void lammps_gather_subset(void *handle, char *name,
if (vptr == nullptr) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_gather_subset: undefined property name");
lmp->error->warning(FLERR,"lammps_gather_subset: undefined property name");
return;
}
@ -3678,14 +3650,11 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data)
}
// custom fix property/atom vector or array
// OLDSTYLE code
if ((vptr == nullptr) &&
((strstr(name,"d_") == name) || (strstr(name,"i_") == name) ||
(strstr(name,"d2_") == name) || (strstr(name,"i2_") == name))) {
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if ((strstr(name,"d_") == name) || (strstr(name,"i_") == name))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
@ -3711,11 +3680,11 @@ 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[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
} 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[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
}
}
@ -3902,27 +3871,22 @@ void lammps_scatter_subset(void *handle, char *name,int type, int count,
}
// custom fix property/atom vector or array
// OLDSTYLE code
if ((vptr == nullptr) &&
((strstr(name,"d_") == name) || (strstr(name,"i_") == name) ||
(strstr(name,"d2_") == name) || (strstr(name,"i2_") == name))) {
if ((vptr == nullptr) && utils::strmatch(name,"^[id]2?_")) {
if ((strstr(name,"d_") == name) || (strstr(name,"i_") == name))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
if (utils::strmatch(name,"^[id]_"))
fcid = lmp->atom->find_custom(&name[2],ltype,icol);
else fcid = lmp->atom->find_custom(&name[3],ltype,icol);
if (fcid < 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset: "
"unknown property/atom id");
lmp->error->warning(FLERR,"lammps_scatter_subset: unknown property/atom id");
return;
}
if (ltype != type) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"lammps_scatter_subset: "
"mismatch property/atom type");
lmp->error->warning(FLERR,"lammps_scatter_subset: mismatch property/atom type");
return;
}
if (count == 1 && icol != 0) {
@ -3937,11 +3901,11 @@ 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[fcid];
else vptr = (void *) lmp->atom->dvector[fcid];
} 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[fcid];
else vptr = (void *) lmp->atom->darray[fcid];
}
}