ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source 
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
Download Patch File Download Diff File Expand all files Collapse all files

101
src/fix_ave_time.cpp
View File

@ -60,7 +60,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
// then read options so know mode = SCALAR/VECTOR before re-reading values // then read options so know mode = SCALAR/VECTOR before re-reading values
nvalues = 0; nvalues = 0;
int iarg = 6; // the first six arguments have fixed positions
const int ioffset = 6;
int iarg = ioffset;
while (iarg < narg) { while (iarg < narg) {
if (utils::strmatch(arg[iarg],"^[cfv]_")) { if (utils::strmatch(arg[iarg],"^[cfv]_")) {
nvalues++; nvalues++;
@ -68,9 +70,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
} else break; } else break;
} }
if (nvalues == 0) 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); options(iarg,narg,arg);
@ -80,10 +83,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
int expand = 0; int expand = 0;
char **earg; char **earg;
int *amap = nullptr; 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(); key2col.clear();
if (earg != &arg[6]) expand = 1; if (earg != &arg[ioffset]) expand = 1;
arg = earg; arg = earg;
// parse values // parse values
@ -98,11 +101,11 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
key2col[arg[i]] = i; key2col[arg[i]] = i;
if ((val.which == ArgInfo::NONE) || (val.which == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) 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(); val.argindex = argi.get_index1();
if (expand) val.iarg = amap[i] + 6; if (expand) val.iarg = amap[i] + ioffset;
else val.iarg = i + 6; else val.iarg = i + ioffset;
val.varlen = 0; val.varlen = 0;
val.offcol = 0; val.offcol = 0;
val.id = argi.get_name(); val.id = argi.get_name();
@ -118,7 +121,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < noff; i++) { for (int i = 0; i < noff; i++) {
if (offlist[i] < 1 || offlist[i] > nvalues) if (offlist[i] < 1 || offlist[i] > nvalues)
error->all(FLERR,"Invalid fix ave/time off column: {}", offlist[i]); 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 // 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); 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,"Fix ID {} for fix ave/time does not exist", val.id);
if ((val.argindex == 0) && (val.val.f->scalar_flag == 0)) 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)) 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)) 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)) 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) 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)) { } else if ((val.which == ArgInfo::FIX) && (mode == VECTOR)) {
val.val.f = modify->get_fix_by_id(val.id); 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)) 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)) 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)) 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)) 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) 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)) { } else if ((val.which == ArgInfo::VARIABLE) && (mode == SCALAR)) {
int ivariable = input->variable->find(val.id.c_str()); int ivariable = input->variable->find(val.id.c_str());
if (ivariable < 0) 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)) 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)) 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)) { } else if ((val.which == ArgInfo::VARIABLE) && (mode == VECTOR)) {
int ivariable = input->variable->find(val.id.c_str()); int ivariable = input->variable->find(val.id.c_str());
if (ivariable < 0) 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)) 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) 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; val.varlen = 1;
} }
} }
@ -265,7 +275,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
fprintf(fp,"\n"); fprintf(fp,"\n");
} }
if (yaml_flag) fputs("---\n",fp); 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); filepos = platform::ftell(fp);
} }
@ -385,12 +397,12 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
extvalue = 0; extvalue = 0;
} }
if (extvalue == -1) if (extvalue == -1)
error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive " error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
"from these inputs"); "intensive/extensive from these inputs");
if (extarray < -1) extarray = extvalue; if (extarray < -1) extarray = extvalue;
else if (extvalue != extarray) else if (extvalue != extarray)
error->all(FLERR,"Fix ave/time cannot set output array intensive/extensive " error->all(FLERR, Error::NOLASTLINE, "Fix ave/time cannot set output array "
"from these inputs"); "intensive/extensive from these inputs");
} }
} }
} }
@ -470,15 +482,17 @@ void FixAveTime::init()
if (val.which == ArgInfo::COMPUTE) { if (val.which == ArgInfo::COMPUTE) {
val.val.c = modify->get_compute_by_id(val.id); val.val.c = modify->get_compute_by_id(val.id);
if (!val.val.c) 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) { } else if (val.which == ArgInfo::FIX) {
val.val.f = modify->get_fix_by_id(val.id); val.val.f = modify->get_fix_by_id(val.id);
if (!val.val.f) 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) { } else if (val.which == ArgInfo::VARIABLE) {
val.val.v = input->variable->find(val.id.c_str()); val.val.v = input->variable->find(val.id.c_str());
if (val.val.v < 0) 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); fmt::print(fp,"{}",ntimestep);
for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm); for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm);
fprintf(fp,"\n"); 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); fflush(fp);
if (overwrite) { if (overwrite) {
bigint fileend = platform::ftell(fp); bigint fileend = platform::ftell(fp);
if ((fileend > 0) && (platform::ftruncate(fp,fileend))) 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; double *varvec;
int nvec = input->variable->compute_vector(val.val.v,&varvec); int nvec = input->variable->compute_vector(val.val.v,&varvec);
if (nvec != nrows) 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++) for (int i = 0; i < nrows; i++)
column[i] = varvec[i]; column[i] = varvec[i];
} }
@ -889,7 +906,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
if (overwrite) { if (overwrite) {
bigint fileend = platform::ftell(fp); bigint fileend = platform::ftell(fp);
if ((fileend > 0) && (platform::ftruncate(fp,fileend))) 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; if (length == 0) length = lengthone;
else if (lengthone != length) 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 (all_variable_length) {
if (length == 0) length = lengthone; if (length == 0) length = lengthone;
else if (lengthone != length) 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 { } else {
if (lengthone != nrows) 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())) 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]; values[icol].keyword = arg[2];
return 3; return 3;
} }