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

new accessor APIs for fixes and computes in Modify plus a few applications

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
Download Patch File Download Diff File Expand all files Collapse all files

72
src/compute_chunk_atom.cpp
View File

@ -316,40 +316,30 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
}
if (which == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(cfvid);
if (icompute < 0)
error->all(FLERR,"Compute ID for compute chunk /atom does not exist");
if (modify->compute[icompute]->peratom_flag == 0)
error->all(FLERR,
"Compute chunk/atom compute does not calculate "
"per-atom values");
if (argindex == 0 &&
modify->compute[icompute]->size_peratom_cols != 0)
error->all(FLERR,"Compute chunk/atom compute does not "
"calculate a per-atom vector");
if (argindex && modify->compute[icompute]->size_peratom_cols == 0)
error->all(FLERR,"Compute chunk/atom compute does not "
"calculate a per-atom array");
if (argindex &&
argindex > modify->compute[icompute]->size_peratom_cols)
error->all(FLERR,"Compute chunk/atom compute array is "
"accessed out-of-range");
cchunk = modify->get_compute_by_id(cfvid);
if (!cchunk)
error->all(FLERR,"Compute ID {} for compute chunk /atom does not exist",cfvid);
if (cchunk->peratom_flag == 0)
error->all(FLERR,"Compute chunk/atom compute does not calculate per-atom values");
if ((argindex == 0) && (cchunk->size_peratom_cols != 0))
error->all(FLERR,"Compute chunk/atom compute does not calculate a per-atom vector");
if (argindex && (cchunk->size_peratom_cols == 0))
error->all(FLERR,"Compute chunk/atom compute does not calculate a per-atom array");
if (argindex && argindex > cchunk->size_peratom_cols)
error->all(FLERR,"Compute chunk/atom compute array is accessed out-of-range");
}
if (which == ArgInfo::FIX) {
int ifix = modify->find_fix(cfvid);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
if (modify->fix[ifix]->peratom_flag == 0)
error->all(FLERR,"Compute chunk/atom fix does not calculate "
"per-atom values");
if (argindex == 0 && modify->fix[ifix]->size_peratom_cols != 0)
error->all(FLERR,
"Compute chunk/atom fix does not calculate a per-atom vector");
if (argindex && modify->fix[ifix]->size_peratom_cols == 0)
error->all(FLERR,
"Compute chunk/atom fix does not calculate a per-atom array");
if (argindex && argindex > modify->fix[ifix]->size_peratom_cols)
fchunk = modify->get_fix_by_id(cfvid);
if (!fchunk)
error->all(FLERR,"Fix ID {} for compute chunk/atom does not exist",cfvid);
if (fchunk->peratom_flag == 0)
error->all(FLERR,"Compute chunk/atom fix does not calculate per-atom values");
if (argindex == 0 && fchunk->size_peratom_cols != 0)
error->all(FLERR,"Compute chunk/atom fix does not calculate a per-atom vector");
if (argindex && fchunk->size_peratom_cols == 0)
error->all(FLERR,"Compute chunk/atom fix does not calculate a per-atom array");
if (argindex && argindex > fchunk->size_peratom_cols)
error->all(FLERR,"Compute chunk/atom fix array is accessed out-of-range");
}
@ -358,16 +348,14 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
if (ivariable < 0)
error->all(FLERR,"Variable name for compute chunk/atom does not exist");
if (input->variable->atomstyle(ivariable) == 0)
error->all(FLERR,"Compute chunk/atom variable is not "
"atom-style variable");
error->all(FLERR,"Compute chunk/atom variable is not atom-style variable");
}
// setup scaling
if (binflag) {
if (domain->triclinic == 1 && scaleflag != REDUCED)
error->all(FLERR,"Compute chunk/atom for triclinic boxes "
"requires units reduced");
error->all(FLERR,"Compute chunk/atom for triclinic boxes requires units reduced");
}
if (scaleflag == LATTICE) {
@ -501,15 +489,13 @@ void ComputeChunkAtom::init()
// set compute,fix,variable
if (which == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(cfvid);
if (icompute < 0)
error->all(FLERR,"Compute ID for compute chunk/atom does not exist");
cchunk = modify->compute[icompute];
cchunk = modify->get_compute_by_id(cfvid);
if (!cchunk)
error->all(FLERR,"Compute ID {} for compute chunk/atom does not exist",cfvid);
} else if (which == ArgInfo::FIX) {
int ifix = modify->find_fix(cfvid);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute chunk/atom does not exist");
fchunk = modify->fix[ifix];
fchunk = modify->get_fix_by_id(cfvid);
if (!fchunk)
error->all(FLERR,"Fix ID {} for compute chunk/atom does not exist",cfvid);
} else if (which == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(cfvid);
if (ivariable < 0)