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Merge pull request #3401 from efposadac/modernize-legacy

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Modernize legacy API calls
This commit is contained in:
Axel Kohlmeyer
2022-08-15 14:56:57 -04:00
committed by GitHub
parent 0222da9f2b eb600c7b9d
commit 8c83e1f047
3 changed files with 30 additions and 39 deletions
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7
src/compute_angmom_chunk.cpp
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@ -185,11 +185,8 @@ void ComputeAngmomChunk::lock_enable()
void ComputeAngmomChunk::lock_disable()
{
int icompute = modify->find_compute(idchunk);
if (icompute >= 0) {
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
cchunk->lockcount--;
}
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if(cchunk) cchunk->lockcount--;
}
/* ----------------------------------------------------------------------

28
src/compute_chunk_spread_atom.cpp
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@ -89,21 +89,21 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[i]);
if (icompute < 0)
error->all(FLERR,"Compute ID for compute chunk/spread/atom does not exist");
auto icompute = modify->get_compute_by_id(ids[i]);
if (!icompute)
error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[i]);
if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$"))
if (!utils::strmatch(icompute->style,"/chunk$"))
error->all(FLERR,"Compute for compute chunk/spread/atom "
"does not calculate per-chunk values");
if (argindex[i] == 0) {
if (!modify->compute[icompute]->vector_flag)
if (!icompute->vector_flag)
error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global vector");
} else {
if (!modify->compute[icompute]->array_flag)
if (!icompute->array_flag)
error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global array");
if (argindex[i] > modify->compute[icompute]->size_array_cols)
if (argindex[i] > icompute->size_array_cols)
error->all(FLERR,"Compute chunk/spread/atom compute array is accessed out-of-range");
}
@ -164,14 +164,13 @@ void ComputeChunkSpreadAtom::init()
if (which[m] == ArgInfo::COMPUTE) {
int icompute = modify->find_compute(ids[m]);
if (icompute < 0)
error->all(FLERR,"Compute ID for compute chunk/spread/atom "
"does not exist");
error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[m]);
value2index[m] = icompute;
} else if (which[m] == ArgInfo::FIX) {
int ifix = modify->find_fix(ids[m]);
if (ifix < 0)
error->all(FLERR,"Fix ID for compute chunk/spread/atom does not exist");
error->all(FLERR,"Fix ID {} for compute chunk/spread/atom does not exist", ids[m]);
value2index[m] = ifix;
}
}
@ -181,12 +180,11 @@ void ComputeChunkSpreadAtom::init()
void ComputeChunkSpreadAtom::init_chunk()
{
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom");
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->get_compute_by_id(idchunk));
if (!cchunk)
error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom {}", idchunk);
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Compute chunk/spread/atom does not use chunk/atom compute");
error->all(FLERR,"Compute chunk/spread/atom {} does not use chunk/atom compute", idchunk);
}
/* ---------------------------------------------------------------------- */

34
src/fix_nh.cpp
View File

@ -658,19 +658,17 @@ void FixNH::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix nvt/npt does not exist");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp);
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
if (pstat_flag) {
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix npt/nph does not exist");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure)
error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press);
}
// set timesteps and frequencies
@ -1411,10 +1409,9 @@ int FixNH::modify_param(int narg, char **arg)
delete [] id_temp;
id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0)
error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(arg[1]);
if (!temperature)
error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
if (temperature->tempflag == 0)
error->all(FLERR,
@ -1425,10 +1422,10 @@ int FixNH::modify_param(int narg, char **arg)
// reset id_temp of pressure to new temperature ID
if (pstat_flag) {
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix modify does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
auto icompute = modify->get_compute_by_id(id_press);
if (!icompute)
error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
icompute->reset_extra_compute_fix(id_temp);
}
return 2;
@ -1443,9 +1440,8 @@ int FixNH::modify_param(int narg, char **arg)
delete [] id_press;
id_press = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(arg[1]);
if (!pressure) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
if (pressure->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");