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use ioffset variable to indicate the first argument that is not fixed

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also, convert all error messages to use the new style.
This commit is contained in:
Axel Kohlmeyer
2025-01-20 14:57:11 -05:00
parent a5b66f02d1
commit 292ae27f98
1 changed files with 59 additions and 42 deletions
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101
src/fix_ave_time.cpp
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@ -60,7 +60,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
// then read options so know mode = SCALAR/VECTOR before re-reading values
nvalues = 0;
int iarg = 6;
// the first six arguments have fixed positions
const int ioffset = 6;
int iarg = ioffset;
while (iarg < narg) {
if (utils::strmatch(arg[iarg],"^[cfv]_")) {
nvalues++;
@ -68,9 +70,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
} else break;
}
if (nvalues == 0)
error->all(FLERR, 6, "No values from computes, fixes, or variables used in fix ave/time command");
error->all(FLERR, ioffset,
"No values from computes, fixes, or variables used in fix ave/time command");
// parse optional keywords
// parse optional keywords which must follow the data
options(iarg,narg,arg);
@ -80,10 +83,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
int expand = 0;
char **earg;
int *amap = nullptr;
nvalues = utils::expand_args(FLERR,nvalues,&arg[6],mode,earg,lmp,&amap);
nvalues = utils::expand_args(FLERR,nvalues,&arg[ioffset],mode,earg,lmp,&amap);
key2col.clear();
if (earg != &arg[6]) expand = 1;
if (earg != &arg[ioffset]) expand = 1;
arg = earg;
// parse values
@ -98,11 +101,11 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
key2col[arg[i]] = i;
if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
error->all(FLERR, amap[i]+6,"Invalid fix ave/time argument: {}", arg[i]);
error->all(FLERR, amap[i] + ioffset,"Invalid fix ave/time argument: {}", arg[i]);
val.argindex = argi.get_index1();
if (expand) val.iarg = amap[i] + 6;
else val.iarg = i + 6;
if (expand) val.iarg = amap[i] + ioffset;
else val.iarg = i + ioffset;
val.varlen = 0;
val.offcol = 0;
val.id = argi.get_name();
@ -118,7 +121,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < noff; i++) {
if (offlist[i] < 1 || offlist[i] > nvalues)
error->all(FLERR,"Invalid fix ave/time off column: {}", offlist[i]);
values[offlist[i]-1].offcol = 1;
values[offlist[i] - 1].offcol = 1;
}
// setup and error check
@ -167,47 +170,54 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
val.val.f = modify->get_fix_by_id(val.id);
if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
if ((val.argindex == 0) && (val.val.f->scalar_flag == 0))
error->all(FLERR,"Fix ave/time fix {} does not calculate a scalar", val.id);
error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a scalar", val.id);
if (val.argindex && (val.val.f->vector_flag == 0))
error->all(FLERR,"Fix ave/time fix {} does not calculate a vector", val.id);
error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a vector", val.id);
if (val.argindex && (val.val.f->size_vector_variable))
error->all(FLERR,"Fix ave/time fix {} vector cannot be variable length", val.id);
error->all(FLERR, val.iarg, "Fix ave/time fix {} vector cannot be variable length", val.id);
if (val.argindex && (val.argindex > val.val.f->size_vector))
error->all(FLERR,"Fix ave/time fix {} vector is accessed out-of-range", val.id);
error->all(FLERR, val.iarg, "Fix ave/time fix {} vector is accessed out-of-range", val.id);
if (nevery % val.val.f->global_freq)
error->all(FLERR, "Fix {} for fix ave/time not computed at compatible time", val.id);
error->all(FLERR, val.iarg, "Fix {} for fix ave/time not computed at compatible time",
val.id);
} else if ((val.which == ArgInfo::FIX) && (mode == VECTOR)) {
val.val.f = modify->get_fix_by_id(val.id);
if (!val.val.f) error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
if (!val.val.f)
error->all(FLERR, val.iarg, "Fix ID {} for fix ave/time does not exist", val.id);
if ((val.argindex == 0) && (val.val.f->vector_flag == 0))
error->all(FLERR,"Fix ave/time fix {} does not calculate a vector", val.id);
error->all(FLERR, val.iarg, "Fix ave/time fix {} does not calculate a vector", val.id);
if (val.argindex && (val.val.f->array_flag == 0))
error->all(FLERR,"Fix ave/time fix {} does not calculate an array", val.id);
error->all(FLERR, val.iarg, "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 have variable row length", val.id);
error->all(FLERR, val.iarg, "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);
error->all(FLERR, val.iarg, "Fix ave/time fix {} array is accessed out-of-range", val.id);
if (nevery % val.val.f->global_freq)
error->all(FLERR, "Fix {} for fix ave/time not computed at compatible time", val.id);
error->all(FLERR, val.iarg, "Fix {} for fix ave/time not computed at compatible time",
val.id);
} else if ((val.which == ArgInfo::VARIABLE) && (mode == SCALAR)) {
int ivariable = input->variable->find(val.id.c_str());
if (ivariable < 0)
error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
error->all(FLERR, val.iarg, "Variable name {} for fix ave/time does not exist", val.id);
if ((val.argindex == 0) && (input->variable->equalstyle(ivariable) == 0))
error->all(FLERR,"Fix ave/time variable {} is not equal-style variable", val.id);
error->all(FLERR, val.iarg, "Fix ave/time variable {} is not equal-style variable", val.id);
if ((val.argindex) && (input->variable->vectorstyle(ivariable) == 0))
error->all(FLERR,"Fix ave/time variable {} is not vector-style variable", val.id);
error->all(FLERR, val.iarg, "Fix ave/time variable {} is not vector-style variable",
val.id);
} else if ((val.which == ArgInfo::VARIABLE) && (mode == VECTOR)) {
int ivariable = input->variable->find(val.id.c_str());
if (ivariable < 0)
error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
error->all(FLERR, val.iarg, "Variable name {} for fix ave/time does not exist", val.id);
if ((val.argindex == 0) && (input->variable->vectorstyle(ivariable) == 0))
error->all(FLERR,"Fix ave/time variable {} is not vector-style variable", val.id);
error->all(FLERR, val.iarg, "Fix ave/time variable {} is not vector-style variable",
val.id);
if (val.argindex)
error->all(FLERR,"Fix ave/time mode vector variable {} cannot be indexed", val.id);
error->all(FLERR, val.iarg, "Fix ave/time mode vector variable {} cannot be indexed",
val.id);
val.varlen = 1;
}
}
@ -265,7 +275,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
fprintf(fp,"\n");
}
if (yaml_flag) fputs("---\n",fp);
if (ferror(fp)) error->one(FLERR,"Error writing file header: {}", utils::getsyserror());
if (ferror(fp))
error->one(FLERR, Error::NOLASTLINE, "Error writing fix ave/time ID {} file header: {}",
id, utils::getsyserror());
filepos = platform::ftell(fp);
}
@ -385,12 +397,12 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
extvalue = 0;
}
if (extvalue == -1)
error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive "
"from these inputs");
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
"intensive/extensive from these inputs");
if (extarray < -1) extarray = extvalue;
else if (extvalue != extarray)
error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive "
"from these inputs");
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
"intensive/extensive from these inputs");
}
}
}
@ -470,15 +482,17 @@ void FixAveTime::init()
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 fix ave/time does not exist", val.id);
error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for fix ave/time does not exist",
val.id);
} else if (val.which == ArgInfo::FIX) {
val.val.f = modify->get_fix_by_id(val.id);
if (!val.val.f)
error->all(FLERR,"Fix ID {} for fix ave/time does not exist", val.id);
error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for fix ave/time does not exist", val.id);
} else if (val.which == ArgInfo::VARIABLE) {
val.val.v = input->variable->find(val.id.c_str());
if (val.val.v < 0)
error->all(FLERR,"Variable name {} for fix ave/time does not exist", val.id);
error->all(FLERR, Error::NOLASTLINE, "Variable name {} for fix ave/time does not exist",
val.id);
}
}
@ -663,14 +677,16 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
fmt::print(fp,"{}",ntimestep);
for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm);
fprintf(fp,"\n");
if (ferror(fp)) error->one(FLERR,"Error writing out time averaged data");
if (ferror(fp))
error->one(FLERR, Error::NOLASTLINE, "Error writing out time averaged data: {}",
utils::getsyserror());
}
fflush(fp);
if (overwrite) {
bigint fileend = platform::ftell(fp);
if ((fileend > 0) && (platform::ftruncate(fp,fileend)))
error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror());
error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror());
}
}
}
@ -775,7 +791,8 @@ void FixAveTime::invoke_vector(bigint ntimestep)
double *varvec;
int nvec = input->variable->compute_vector(val.val.v,&varvec);
if (nvec != nrows)
error->all(FLERR,"Fix ave/time vector-style variable {} changed length", val.id);
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time vector-style variable {} changed length",
val.id);
for (int i = 0; i < nrows; i++)
column[i] = varvec[i];
}
@ -889,7 +906,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
if (overwrite) {
bigint fileend = platform::ftell(fp);
if ((fileend > 0) && (platform::ftruncate(fp,fileend)))
error->warning(FLERR,"Error while tuncating output: {}", utils::getsyserror());
error->warning(FLERR, "Error while tuncating output: {}", utils::getsyserror());
}
}
}
@ -920,7 +937,7 @@ int FixAveTime::column_length(int dynamic)
}
if (length == 0) length = lengthone;
else if (lengthone != length)
error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
}
}
@ -943,10 +960,10 @@ int FixAveTime::column_length(int dynamic)
if (all_variable_length) {
if (length == 0) length = lengthone;
else if (lengthone != length)
error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
} else {
if (lengthone != nrows)
error->all(FLERR,"Fix ave/time columns are inconsistent lengths");
error->all(FLERR, Error::NOLASTLINE, "Fix ave/time columns have inconsistent lengths");
}
}
}
@ -1010,7 +1027,7 @@ int FixAveTime::modify_param(int narg, char **arg)
}
}
if ((icol < 0) || (icol >= (int) values.size()))
error->all(FLERR, "Thermo_modify colname column {} invalid", arg[1]);
error->all(FLERR, 1 + 1, "Thermo_modify colname column {} invalid", arg[1]);
values[icol].keyword = arg[2];
return 3;
}