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more consistent error checks on variable length global vecs and arrays

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This commit is contained in:
Steve Plimpton
2024-03-29 16:53:18 -06:00
parent 810ae3cc45
commit 30f330718a
4 changed files with 41 additions and 34 deletions
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2
src/fix_ave_correlate.cpp
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@ -121,7 +121,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) :
prefactor = utils::numeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"file") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate file", error);
if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate file", error);
if (comm->me == 0) {
fp = fopen(arg[iarg+1],"w");
if (fp == nullptr)

2
src/fix_ave_time.cpp
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@ -178,7 +178,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (val.argindex && (val.val.f->array_flag == 0))
error->all(FLERR,"Fix ave/time fix {} does not calculate an array", val.id);
if (val.argindex && (val.val.f->size_array_rows_variable))
error->all(FLERR,"Fix ave/time fix {} array cannot be variable length", val.id);
error->all(FLERR,"Fix ave/time fix {} array cannot have variable row length", val.id);
if (val.argindex && (val.argindex > val.val.f->size_array_cols))
error->all(FLERR,"Fix ave/time fix {} array is accessed out-of-range", val.id);
if (nevery % val.val.f->global_freq)

20
src/thermo.cpp
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@ -1490,9 +1490,8 @@ void Thermo::compute_compute()
if (normflag && compute->extscalar) dvalue /= natoms;
} else if (compute_which[m] == VECTOR) {
if (compute->size_vector_variable && argindex1[ifield] > compute->size_vector)
dvalue = 0.0;
else
dvalue = compute->vector[argindex1[ifield] - 1];
error->all(FLERR, "Thermo compute vector is accessed out-of-range");
dvalue = compute->vector[argindex1[ifield] - 1];
if (normflag) {
if (compute->extvector == 0)
return;
@ -1503,9 +1502,8 @@ void Thermo::compute_compute()
}
} else {
if (compute->size_array_rows_variable && argindex1[ifield] > compute->size_array_rows)
dvalue = 0.0;
else
dvalue = compute->array[argindex1[ifield] - 1][argindex2[ifield] - 1];
error->all(FLERR, "Thermo compute array is accessed out-of-range");
dvalue = compute->array[argindex1[ifield] - 1][argindex2[ifield] - 1];
if (normflag && compute->extarray) dvalue /= natoms;
}
}
@ -1521,6 +1519,8 @@ void Thermo::compute_fix()
dvalue = fix->compute_scalar();
if (normflag && fix->extscalar) dvalue /= natoms;
} else if (argindex2[ifield] == 0) {
if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector)
error->all(FLERR, "Thermo fix vector is accessed out-of-range");
dvalue = fix->compute_vector(argindex1[ifield] - 1);
if (normflag) {
if (fix->extvector == 0)
@ -1531,6 +1531,8 @@ void Thermo::compute_fix()
dvalue /= natoms;
}
} else {
if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows)
error->all(FLERR, "Thermo fix array is accessed out-of-range");
dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1);
if (normflag && fix->extarray) dvalue /= natoms;
}
@ -1547,10 +1549,8 @@ void Thermo::compute_variable()
else {
double *varvec;
int nvec = input->variable->compute_vector(variables[field2index[ifield]], &varvec);
if (nvec < iarg)
dvalue = 0.0;
else
dvalue = varvec[iarg - 1];
if (iarg > nvec) error->all(FLERR, "Thermo vector-style variable is accessed out-of-range");
dvalue = varvec[iarg - 1];
}
}

51
src/variable.cpp
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@ -1225,7 +1225,6 @@ int Variable::compute_vector(int ivar, double **result)
int nlen = size_tree_vector(tree);
if (nlen == 0)
print_var_error(FLERR,"Vector-style variable has zero length",ivar);
if (nlen < 0)
print_var_error(FLERR,"Inconsistent lengths in vector-style variable",ivar);
@ -1535,9 +1534,6 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->vector_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (index1 > compute->size_vector &&
compute->size_vector_variable == 0)
print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
"initialization by a run",ivar);
@ -1546,10 +1542,14 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
if (compute->size_vector_variable &&
index1 > compute->size_vector) value1 = 0.0;
else value1 = compute->vector[index1-1];
argstack[nargstack++] = value1;
// wait to check index1 until after compute invocation
// to allow for computes with size_vector_variable == 1
if (index1 > compute->size_vector)
print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
value1 = compute->vector[index1-1];
argstack[nargstack++] = value1;
// c_ID[i][j] = scalar from global array
@ -1557,9 +1557,6 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->array_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (index1 > compute->size_array_rows &&
compute->size_array_rows_variable == 0)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (index2 > compute->size_array_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (!compute->is_initialized())
@ -1570,9 +1567,13 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
if (compute->size_array_rows_variable &&
index1 > compute->size_array_rows) value1 = 0.0;
else value1 = compute->array[index1-1][index2-1];
// wait to check index1 until after compute invocation
// to allow for computes with size_array_rows_variable == 1
if (index1 > compute->size_array_rows)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
value1 = compute->array[index1-1][index2-1];
argstack[nargstack++] = value1;
// C_ID[i] = scalar element of per-atom vector, note uppercase "C"
@ -1634,8 +1635,6 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->vector_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (compute->size_vector == 0)
print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
if (!compute->is_initialized())
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
"initialization by a run",ivar);
@ -1644,6 +1643,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
// wait to check vector size until after compute invocation
// to allow for computes with size_vector_variable == 1
if (compute->size_vector == 0)
print_var_error(FLERR,"Variable formula compute vector is zero length",ivar);
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = compute->vector;
@ -1657,8 +1662,6 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!compute->array_flag)
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
if (compute->size_array_rows == 0)
print_var_error(FLERR,"Variable formula compute array is zero length",ivar);
if (index1 > compute->size_array_cols)
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
if (!compute->is_initialized())
@ -1669,6 +1672,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
// wait to check row count until after compute invocation
// to allow for computes with size_array_rows_variable == 1
if (compute->size_array_rows == 0)
print_var_error(FLERR,"Variable formula compute array has zero rows",ivar);
auto newtree = new Tree();
newtree->type = VECTORARRAY;
newtree->array = &compute->array[0][index1-1];
@ -1798,8 +1807,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!fix->vector_flag)
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
if (index1 > fix->size_vector &&
fix->size_vector_variable == 0)
if (index1 > fix->size_vector)
print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range",ivar,0);
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
@ -1813,8 +1821,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (!fix->array_flag)
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
if (index1 > fix->size_array_rows &&
fix->size_array_rows_variable == 0)
if (index1 > fix->size_array_rows)
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
if (index2 > fix->size_array_cols)
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);