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fix logic issue in compute reduce

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This commit is contained in:
Steve Plimpton
2023-08-23 09:47:36 -06:00
parent 3e22eb8355
commit e6b98f5942
2 changed files with 7 additions and 18 deletions
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23
src/compute_reduce.cpp
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@ -133,8 +133,6 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
// parse values
input_mode = UNDECIDED;
values.clear();
nvalues = 0;
for (int iarg = 0; iarg < nargnew; ++iarg) {
@ -144,41 +142,32 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
val.val.c = nullptr;
if (strcmp(arg[iarg], "x") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::X;
val.argindex = 0;
} else if (strcmp(arg[iarg], "y") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::X;
val.argindex = 1;
} else if (strcmp(arg[iarg], "z") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::X;
val.argindex = 2;
} else if (strcmp(arg[iarg], "vx") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::V;
val.argindex = 0;
} else if (strcmp(arg[iarg], "vy") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::V;
val.argindex = 1;
} else if (strcmp(arg[iarg], "vz") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::V;
val.argindex = 2;
} else if (strcmp(arg[iarg], "fx") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::F;
val.argindex = 0;
} else if (strcmp(arg[iarg], "fy") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::F;
val.argindex = 1;
} else if (strcmp(arg[iarg], "fz") == 0) {
input_mode = PERATOM;
val.which = ArgInfo::F;
val.argindex = 2;
@ -203,6 +192,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
nvalues = values.size();
replace = new int[nvalues];
for (int i = 0; i < nvalues; ++i) replace[i] = -1;
input_mode = PERATOM;
std::string mycmd = "compute ";
mycmd += style;
@ -225,11 +215,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg], "inputs") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, mycmd + " inputs", error);
if (strcmp(arg[iarg+1], "peratom") == 0) input_mode = PERATOM;
else if (strcmp(arg[iarg+1], "local") == 0) {
if (input_mode == PERATOM)
error->all(FLERR,"Compute {} inputs must be all peratom or all local");
input_mode = LOCAL;
}
else if (strcmp(arg[iarg+1], "local") == 0) input_mode = LOCAL;
iarg += 2;
} else
error->all(FLERR, "Unknown compute {} keyword: {}", style, arg[iarg]);
@ -255,7 +241,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
// setup and error check
for (auto &val : values) {
if (val.which == ArgInfo::COMPUTE) {
if (val.which == ArgInfo::X || val.which == ArgInfo::V || val.which == ArgInfo::F) {
if (input_mode == LOCAL) error->all(FLERR,"Compute {} inputs must be all local");
} else if (val.which == ArgInfo::COMPUTE) {
val.val.c = modify->get_compute_by_id(val.id);
if (!val.val.c)
error->all(FLERR, "Compute ID {} for compute {} does not exist", val.id, style);

2
src/compute_reduce.h
View File

@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class ComputeReduce : public Compute {
public:
enum { SUM, SUMSQ, SUMABS, MINN, MAXX, AVE, AVESQ, AVEABS, MINABS, MAXABS };
enum { UNDECIDED, PERATOM, LOCAL };
enum { PERATOM, LOCAL };
ComputeReduce(class LAMMPS *, int, char **);
~ComputeReduce() override;