Merge branch 'master' into more-fmtlib-and-string (f547d661) · Commits · 郑智淋 / lammps

src/KIM/kim_init.cpp

+4 −5

Original line number	Diff line number	Diff line
		@@ -275,7 +275,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
		std::string mesg("Incompatible units for KIM Simulator Model, "
		"required units = ");
		mesg += *model_units;
		error->all(FLERR,mesg.c_str());
		error->all(FLERR,mesg);
		}
		}
		}
		@@ -328,8 +328,7 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM
		mesg += "\n";
		mesg += "#\n";

		if (screen) fputs(mesg.c_str(),screen);
		if (logfile) fputs(mesg.c_str(),logfile);
		utils::logmesg(lmp,mesg);
		}

		fix_store->setptr("simulator_model", (void *) simulatorModel);
		@@ -346,7 +345,7 @@ void KimInit::do_init(char model_name, char user_units, char *model_units, KIM

		std::string cmd("units ");
		cmd += model_units;
		input->one(cmd.c_str());
		input->one(cmd);

		if (model_type == SM) {
		int sim_fields, sim_lines;
		@@ -519,7 +518,7 @@ void KimInit::do_variables(char user_units, char model_units)
		"unit = " + units[i] + "; "
		"from = " + from + "; "
		"to = " + to + ".";
		error->all(FLERR,err.c_str());
		error->all(FLERR,err);
		}
		variable->internal_set(v_unit,conversion_factor);
		if (comm->me == 0) {

src/KIM/kim_interactions.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -192,7 +192,7 @@ void KimInteractions::do_setup(int narg, char **arg)
		std::string msg("Species '");
		msg += strword;
		msg += "' is not supported by this KIM Simulator Model";
		error->all(FLERR,msg.c_str());
		error->all(FLERR,msg);
		}
		strword = strtok(NULL," \t");
		}
		@@ -276,8 +276,8 @@ void KimInteractions::do_setup(int narg, char **arg)
		cmd2 += " ";
		}

		input->one(cmd1.c_str());
		input->one(cmd2.c_str());
		input->one(cmd1);
		input->one(cmd2);
		}

		// End output to log file

src/KIM/kim_param.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -163,7 +163,7 @@ void KimParam::command(int narg, char **arg)
		if (!kim_param_get && !kim_param_set) {
		std::string msg("Incorrect arguments in kim_param command.\n");
		msg += "'kim_param get/set' is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		// Check if we called a kim_init command
		@@ -225,7 +225,7 @@ void KimParam::command(int narg, char **arg)
		msg += "To set the new parameter values, pair style must be assigned.\n";
		msg += "Must use 'kim_interactions' or";
		msg += "'pair_style kim ' before 'kim_param set'";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		} else {
		KIM_LengthUnit lengthUnit;
		KIM_EnergyUnit energyUnit;
		@@ -296,7 +296,7 @@ void KimParam::command(int narg, char **arg)
		msg += "This Model does not have the requested '";
		msg += paramname;
		msg += "' parameter.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		// Get the index_range for the requested parameter
		@@ -313,7 +313,7 @@ void KimParam::command(int narg, char **arg)
		msg += "Expected integer parameter(s) instead of '";
		msg += argtostr;
		msg += "' in index_range.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		std::string::size_type npos = argtostr.find(':');
		@@ -330,7 +330,7 @@ void KimParam::command(int narg, char **arg)
		msg += "' parameter with extent of '";
		msg += SNUM(extent);
		msg += "' .";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		} else {
		std::stringstream str(argtostr);
		@@ -342,7 +342,7 @@ void KimParam::command(int narg, char **arg)
		msg += "' with the extent of '";
		msg += SNUM(extent);
		msg += "' .";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		nubound = nlbound;
		}
		@@ -350,7 +350,7 @@ void KimParam::command(int narg, char **arg)
		std::string msg("Wrong number of arguments in ");
		msg += "kim_param get command.\n";
		msg += "Index range after parameter name is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		int const nvars = nubound - nlbound + 1;
		@@ -363,7 +363,7 @@ void KimParam::command(int narg, char **arg)
		std::string msg("Wrong number of arguments in ");
		msg += "kim_param get command.\n";
		msg += "The LAMMPS variable name is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		// indicator flag for list request
		@@ -400,7 +400,7 @@ void KimParam::command(int narg, char **arg)
		msg += "' variable names or '";
		msg += varname;
		msg += " split' is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		} else {
		std::string msg("Wrong number of arguments in ");
		@@ -410,7 +410,7 @@ void KimParam::command(int narg, char **arg)
		msg += "' variable names or '";
		msg += varname;
		msg += " split/list' is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		} else {
		varsname = new char *[1];
		@@ -524,7 +524,7 @@ void KimParam::command(int narg, char **arg)
		set_cmd += " ";
		set_cmd += arg[i];
		}
		input->one(set_cmd.c_str());
		input->one(set_cmd);
		}
		} else
		error->all(FLERR, "This model has No mutable parameters.");

src/KIM/kim_property.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -100,13 +100,13 @@ void kimProperty::command(int narg, char **arg)
		std::string msg("Error incorrect arguments in kim_property command.\n");
		msg += "`kim_property create/destroy/modify/remove/dump` ";
		msg += "is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		if (comm->me == 0) {
		std::string msg;
		msg = "#=== kim-property ===========================================\n";
		input->write_echo(msg.c_str());
		input->write_echo(msg);
		}

		// Get the kim_str ptr to the data associated with a kim_property_str

src/KIM/pair_kim.cpp

+9 −9

Original line number	Diff line number	Diff line
		@@ -429,7 +429,7 @@ void PairKIM::coeff(int narg, char **arg)
		} else {
		std::string msg("create_kim_particle_codes: symbol not found: ");
		msg += lmps_unique_elements[i];
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		}
		// Set the new values for PM parameters
		@@ -441,7 +441,7 @@ void PairKIM::coeff(int narg, char **arg)
		if (!numberOfParameters) {
		std::string msg("Incorrect args for pair coefficients \n");
		msg += "This model has No mutable parameters.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		int kimerror;
		@@ -477,7 +477,7 @@ void PairKIM::coeff(int narg, char **arg)
		msg += "This Model does not have the requested '";
		msg += paramname;
		msg += "' parameter.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		// Get the index_range for the requested parameter
		@@ -493,7 +493,7 @@ void PairKIM::coeff(int narg, char **arg)
		msg += "Expected integer parameter(s) instead of '";
		msg += argtostr;
		msg += "' in index_range.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		std::string::size_type npos = argtostr.find(':');
		@@ -510,7 +510,7 @@ void PairKIM::coeff(int narg, char **arg)
		msg += "' parameter with extent of '";
		msg += SNUM(extent);
		msg += "' .";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		} else {
		std::stringstream str(argtostr);
		@@ -522,7 +522,7 @@ void PairKIM::coeff(int narg, char **arg)
		msg += "' parameter with extent of '";
		msg += SNUM(extent);
		msg += "' .";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		nubound = nlbound;
		}
		@@ -530,7 +530,7 @@ void PairKIM::coeff(int narg, char **arg)
		std::string msg =
		"Wrong number of arguments for pair coefficients.\n";
		msg += "Index range after parameter name is mandatory.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}

		// Parameter values
		@@ -561,7 +561,7 @@ void PairKIM::coeff(int narg, char **arg)
		msg += "' values are requested for '";
		msg += paramname;
		msg += "' parameter.";
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		}

		@@ -1122,7 +1122,7 @@ void PairKIM::set_kim_model_has_flags()
		KIM_SUPPORT_STATUS_required)) {
		std::string msg("KIM Model requires unsupported compute argument: ");
		msg += KIM_ComputeArgumentName_ToString(computeArgumentName);
		error->all(FLERR, msg.c_str());
		error->all(FLERR, msg);
		}
		}

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