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update API access to fixes and computes. improve error messages.

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This commit is contained in:
Axel Kohlmeyer
2024-02-09 15:30:57 -05:00
parent 5aca8099e6
commit 17ea598613
1 changed files with 34 additions and 35 deletions
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69
src/fix_ave_grid.cpp
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@ -280,33 +280,32 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
if (modeatom) { if (modeatom) {
for (int i = 0; i < nvalues; i++) { for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) { if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]); auto icompute = modify->get_compute_by_id(ids[i]);
if (icompute < 0) if (!icompute)
error->all(FLERR,"Compute ID for fix ave/grid does not exist"); error->all(FLERR,"Compute {} for fix ave/grid does not exist", ids[i]);
if (modify->compute[icompute]->peratom_flag == 0) if (icompute->peratom_flag == 0)
error->all(FLERR, "Fix ave/atom compute does not calculate per-atom values"); error->all(FLERR, "Fix ave/atom compute {} does not calculate per-atom values", ids[i]);
if (argindex[i] == 0 && if ((argindex[i] == 0) && (icompute->size_peratom_cols != 0))
modify->compute[icompute]->size_peratom_cols != 0) error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom vector", ids[i]);
error->all(FLERR,"Fix ave/atom compute does not calculate a per-atom vector"); if (argindex[i] && (icompute->size_peratom_cols == 0))
if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) error->all(FLERR,"Fix ave/atom compute {} does not calculate a per-atom array", ids[i]);
error->all(FLERR,"Fix ave/atom compute does not calculate a per-atom array"); if (argindex[i] && (argindex[i] > icompute->size_peratom_cols))
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom_cols) error->all(FLERR,"Fix ave/atom compute {} array is accessed out-of-range", ids[i]);
error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range");
} else if (which[i] == ArgInfo::FIX) { } else if (which[i] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[i]); auto ifix = modify->get_fix_by_id(ids[i]);
if (ifix < 0) if (!ifix)
error->all(FLERR,"Fix ID for fix ave/atom does not exist"); error->all(FLERR,"Fix {} for fix ave/atom does not exist", ids[i]);
if (modify->fix[ifix]->peratom_flag == 0) if (ifix->peratom_flag == 0)
error->all(FLERR,"Fix ave/atom fix does not calculate per-atom values"); error->all(FLERR,"Fix ave/atom fix {} does not calculate per-atom values", ids[i]);
if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0) if ((argindex[i] == 0) && (ifix->size_peratom_cols != 0))
error->all(FLERR, "Fix ave/atom fix does not calculate a per-atom vector"); error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom vector", ids[i]);
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) if (argindex[i] && (ifix->size_peratom_cols == 0))
error->all(FLERR, "Fix ave/atom fix does not calculate a per-atom array"); error->all(FLERR, "Fix ave/atom fix {} does not calculate a per-atom array", ids[i]);
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols) if (argindex[i] && (argindex[i] > ifix->size_peratom_cols))
error->all(FLERR,"Fix ave/atom fix array is accessed out-of-range"); error->all(FLERR,"Fix ave/atom fix {} array is accessed out-of-range", ids[i]);
if (nevery % modify->fix[ifix]->peratom_freq) if (nevery % ifix->peratom_freq)
error->all(FLERR, "Fix for fix ave/atom not computed at compatible time"); error->all(FLERR, "Fix {} for fix ave/atom not computed at compatible time", ids[i]);
} else if (which[i] == ArgInfo::VARIABLE) { } else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]); int ivariable = input->variable->find(ids[i]);
@ -431,13 +430,13 @@ void FixAveGrid::init()
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[m]); int icompute = modify->find_compute(ids[m]);
if (icompute < 0) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/grid does not exist"); error->all(FLERR,"Compute {} for fix ave/grid does not exist", ids[m]);
value2index[m] = icompute; value2index[m] = icompute;
} else if (which[m] == ArgInfo::FIX) { } else if (which[m] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[m]); int ifix = modify->find_fix(ids[m]);
if (ifix < 0) if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/grid does not exist"); error->all(FLERR,"Fix {} for fix ave/grid does not exist", ids[m]);
value2index[m] = ifix; value2index[m] = ifix;
} else if (which[m] == ArgInfo::VARIABLE) { } else if (which[m] == ArgInfo::VARIABLE) {
@ -462,10 +461,10 @@ void FixAveGrid::init()
for (int m = 0; m < nvalues; m++) { for (int m = 0; m < nvalues; m++) {
if (dimension == 2) { if (dimension == 2) {
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
compute = modify->compute[value2index[m]]; compute = modify->get_compute_by_index(value2index[m]);
grid2d = (Grid2d *) compute->get_grid_by_index(value2grid[m]); grid2d = (Grid2d *) compute->get_grid_by_index(value2grid[m]);
} else { } else {
fix = modify->fix[value2index[m]]; fix = modify->get_fix_by_index(value2index[m]);
grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]); grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]);
} }
grid2d->get_size(nxtmp,nytmp); grid2d->get_size(nxtmp,nytmp);
@ -474,10 +473,10 @@ void FixAveGrid::init()
} else { } else {
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
compute = modify->compute[value2index[m]]; compute = modify->get_compute_by_index(value2index[m]);
grid3d = (Grid3d *) compute->get_grid_by_index(value2grid[m]); grid3d = (Grid3d *) compute->get_grid_by_index(value2grid[m]);
} else { } else {
fix = modify->fix[value2index[m]]; fix = modify->get_fix_by_index(value2index[m]);
grid3d = (Grid3d *) fix->get_grid_by_index(value2grid[m]); grid3d = (Grid3d *) fix->get_grid_by_index(value2grid[m]);
} }
grid3d->get_size(nxtmp,nytmp,nztmp); grid3d->get_size(nxtmp,nytmp,nztmp);
@ -966,7 +965,7 @@ void FixAveGrid::atom2grid()
double *ovector,**oarray; double *ovector,**oarray;
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[n]; Compute *compute = modify->get_compute_by_index(n);
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom(); compute->compute_peratom();
compute->invoked_flag |= Compute::INVOKED_PERATOM; compute->invoked_flag |= Compute::INVOKED_PERATOM;
@ -975,7 +974,7 @@ void FixAveGrid::atom2grid()
else oarray = compute->array_atom; else oarray = compute->array_atom;
} else if (which[m] == ArgInfo::FIX) { } else if (which[m] == ArgInfo::FIX) {
Fix *fix = modify->fix[n]; Fix *fix = modify->get_fix_by_index(n);
if (j == 0) ovector = fix->vector_atom; if (j == 0) ovector = fix->vector_atom;
else oarray = fix->array_atom; else oarray = fix->array_atom;
} else if (which[m] == ArgInfo::VARIABLE) { } else if (which[m] == ArgInfo::VARIABLE) {
@ -1075,12 +1074,12 @@ void FixAveGrid::grid2grid()
Fix *fix; Fix *fix;
if (which[m] == ArgInfo::COMPUTE) { if (which[m] == ArgInfo::COMPUTE) {
compute = modify->compute[n]; compute = modify->get_compute_by_index(n);
if (!(compute->invoked_flag & Compute::INVOKED_PERGRID)) { if (!(compute->invoked_flag & Compute::INVOKED_PERGRID)) {
compute->compute_pergrid(); compute->compute_pergrid();
compute->invoked_flag |= Compute::INVOKED_PERGRID; compute->invoked_flag |= Compute::INVOKED_PERGRID;
} }
} else if (which[m] == ArgInfo::FIX) fix = modify->fix[n]; } else if (which[m] == ArgInfo::FIX) fix = modify->get_fix_by_index(n);
if (dimension == 2) { if (dimension == 2) {
double **ovec2d,***oarray2d; double **ovec2d,***oarray2d;