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some small programming style updates

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This commit is contained in:
Axel Kohlmeyer
2022-12-09 16:56:50 -05:00
parent b0accb4ebf
commit 34f44daef5
2 changed files with 45 additions and 83 deletions
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106
src/KIM/kim_param.cpp
View File

@ -155,11 +155,9 @@ void KimParam::command(int narg, char **arg)
std::string kim_param_get_set(arg[0]);
if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) {
std::string msg("Incorrect arguments in 'kim param' command.\n");
msg += "'kim param get/set' is mandatory";
error->all(FLERR, msg);
}
if ((kim_param_get_set != "get") && (kim_param_get_set != "set"))
error->all(FLERR, "Incorrect arguments in 'kim param' command.\n"
"'kim param get/set' is mandatory");
int const ifix = modify->find_fix("KIM_MODEL_STORE");
if (ifix >= 0) {
@ -170,8 +168,7 @@ void KimParam::command(int narg, char **arg)
fix_store->getptr("simulator_model"));
if (simulatorModel)
error->all(FLERR,
"'kim param' can only be used with a KIM Portable Model");
error->all(FLERR, "'kim param' can only be used with a KIM Portable Model");
}
input->write_echo(fmt::format("#=== BEGIN kim param {} ==================="
@ -196,13 +193,10 @@ void KimParam::command(int narg, char **arg)
} else
error->all(FLERR, "Pair style is defined, but there is "
"no match for kim style in lammps");
} else {
auto msg = fmt::format("Illegal 'kim param {0}' command.\nTo {0} the new "
"parameter values, pair style must be assigned.\n"
"Must use 'kim interactions' or 'pair_style kim' "
"before 'kim param {0}'", kim_param_get_set);
error->all(FLERR, msg);
}
} else
error->all(FLERR, "Illegal 'kim param {0}' command.\nTo {0} the new parameter values, "
"pair style must be assigned.\nMust use 'kim interactions' or 'pair_style kim' "
"before 'kim param {0}'", kim_param_get_set);
// Get the number of mutable parameters in the kim model
int numberOfParameters(0);
@ -243,12 +237,9 @@ void KimParam::command(int narg, char **arg)
if (paramname == str_name_str) break;
}
if (param_index >= numberOfParameters) {
auto msg = fmt::format("Wrong argument in 'kim param get' command.\n"
"This Model does not have the requested '{}' "
"parameter", paramname);
error->all(FLERR, msg);
}
if (param_index >= numberOfParameters)
error->all(FLERR, "Wrong argument in 'kim param get' command.\n"
"This Model does not have the requested '{}' parameter", paramname);
// Get the index_range for the requested parameter
int nlbound(0);
@ -259,12 +250,9 @@ void KimParam::command(int narg, char **arg)
// Check to see if the indices range contains
// only integer numbers and/or range :
if (argtostr.find_first_not_of("0123456789:") != std::string::npos) {
auto msg = fmt::format("Illegal index_range.\nExpected integer "
"parameter(s) instead of '{}' in "
"index_range", argtostr);
error->all(FLERR, msg);
}
if (argtostr.find_first_not_of("0123456789:") != std::string::npos)
error->all(FLERR, "Illegal index_range.\nExpected integer parameter(s) instead "
"of '{}' in index_range", argtostr);
std::string::size_type npos = argtostr.find(':');
if (npos != std::string::npos) {
@ -273,30 +261,20 @@ void KimParam::command(int narg, char **arg)
nlbound = atoi(words[0].c_str());
nubound = atoi(words[1].c_str());
if (nubound < 1 || nubound > extent ||
nlbound < 1 || nlbound > nubound) {
auto msg = fmt::format("Illegal index_range '{}-{}' for '{}' "
"parameter with the extent of '{}'",
nlbound, nubound, paramname, extent);
error->all(FLERR, msg);
}
if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound))
error->all(FLERR, "Illegal index_range '{}-{}' for '{}' parameter with the "
"extent of '{}'",nlbound, nubound, paramname, extent);
} else {
nlbound = atoi(argtostr.c_str());
if (nlbound < 1 || nlbound > extent) {
auto msg = fmt::format("Illegal index '{}' for '{}' parameter "
"with the extent of '{}'", nlbound,
paramname, extent);
error->all(FLERR, msg);
}
if (nlbound < 1 || nlbound > extent)
error->all(FLERR, "Illegal index '{}' for '{}' parameter with the extent of '{}'",
nlbound, paramname, extent);
nubound = nlbound;
}
} else {
std::string msg("Wrong number of arguments in 'kim param get' ");
msg += "command.\nIndex range after parameter name is mandatory";
error->all(FLERR, msg);
}
} else
error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n"
"Index range after parameter name is mandatory");
int const nvars = nubound - nlbound + 1;
std::vector<std::string> varsname;
@ -304,15 +282,11 @@ void KimParam::command(int narg, char **arg)
if (i < narg) {
// Get the variable/variable_base name
varname = std::string(arg[i++]);
if ((varname == "split") ||
(varname == "list") ||
(varname == "explicit"))
error->all(FLERR, "Illegal variable name in 'kim param get'");
} else {
std::string msg("Wrong number of arguments in 'kim param get' ");
msg += "command.\nThe LAMMPS variable name is mandatory";
error->all(FLERR, msg);
}
if ((varname == "split") || (varname == "list") || (varname == "explicit"))
error->all(FLERR, "Illegal variable name {} in 'kim param get'", varname);
} else
error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n"
"The LAMMPS variable name is mandatory");
// indicator flag for list request
bool list_requested(false);
@ -337,28 +311,22 @@ void KimParam::command(int narg, char **arg)
--i;
for (int j = 0; j < nvars; ++j, ++i) {
varsname[j] = std::string(arg[i]);
if (varsname[j] == "split" || varsname[j] == "list" ||
varsname[j] == "explicit")
error->all(FLERR, "Illegal variable name in 'kim param get'");
if (varsname[j] == "split" || varsname[j] == "list" || varsname[j] == "explicit")
error->all(FLERR, "Illegal variable name {} in 'kim param get'", varsname[j]);
}
if (i < narg) {
formatarg = std::string(arg[i]);
if (formatarg == "explicit") ++i;
}
} else {
auto msg =
fmt::format("Wrong number of arguments in 'kim param get' "
"command.\nThe LAMMPS '{}' variable names or "
"'{} split' is mandatory", nvars, varname);
error->all(FLERR, msg);
error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n"
"The LAMMPS '{}' variable names or '{} split' is mandatory",
nvars, varname);
}
} else {
auto msg =
fmt::format("Wrong number of arguments in 'kim param get' "
"command.\nThe LAMMPS '{}' variable names or "
"'{} split/list' is mandatory", nvars, varname);
error->all(FLERR, msg);
}
} else
error->all(FLERR, "Wrong number of arguments in 'kim param get' command.\n"
"The LAMMPS '{}' variable names or '{} split/list' is mandatory",
nvars, varname);
} else {
varsname.resize(1);
if (i < narg) {

22
src/KIM/pair_kim.cpp
View File

@ -483,15 +483,13 @@ void PairKIM::coeff(int narg, char **arg)
nlbound = atoi(words[0].c_str());
nubound = atoi(words[1].c_str());
if (nubound < 1 || nubound > extent ||
nlbound < 1 || nlbound > nubound)
error->all(FLERR,"Illegal index_range '{}-{}' for '{}' "
"parameter with the extent of '{}'",
if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound))
error->all(FLERR,"Illegal index_range '{}-{}' for '{}' parameter with the extent of '{}'",
nlbound, nubound, paramname, extent);
} else {
nlbound = atoi(argtostr.c_str());
if (nlbound < 1 || nlbound > extent)
if ((nlbound < 1) || (nlbound > extent))
error->all(FLERR,"Illegal index '{}' for '{}' parameter with the extent of '{}'",
nlbound, paramname, extent);
@ -1081,8 +1079,7 @@ void PairKIM::set_kim_model_has_flags()
KIM_ComputeArguments_GetArgumentSupportStatus(
pargs, computeArgumentName, &supportStatus);
if (KIM_ComputeArgumentName_Equal(computeArgumentName,
KIM_COMPUTE_ARGUMENT_NAME_partialEnergy))
if (KIM_ComputeArgumentName_Equal(computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialEnergy))
kim_model_support_for_energy = supportStatus;
else if (KIM_ComputeArgumentName_Equal(
computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces))
@ -1095,17 +1092,14 @@ void PairKIM::set_kim_model_has_flags()
computeArgumentName,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial))
kim_model_support_for_particleVirial = supportStatus;
else if (KIM_SupportStatus_Equal(supportStatus,
KIM_SUPPORT_STATUS_required)) {
std::string msg("KIM Model requires unsupported compute argument: ");
msg += KIM_ComputeArgumentName_ToString(computeArgumentName);
error->all(FLERR,msg);
else if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required)) {
error->all(FLERR, "KIM Model requires unsupported compute argument: {}",
KIM_ComputeArgumentName_ToString(computeArgumentName));
}
}
if (comm->me == 0) {
if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_notSupported))
if (KIM_SupportStatus_Equal(kim_model_support_for_energy, KIM_SUPPORT_STATUS_notSupported))
error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; Potential energy will be zero");
if (KIM_SupportStatus_Equal(kim_model_support_for_forces,