1. add output annotation labels in Input_Process::out()

Author: PeizeLin

source/src_io/read_txt_input-general.cpp

@@ -16,6 +16,8 @@ namespace Read_Txt_Input
 {
 	void Input_List::set_items_general()
 	{
+		this->output_labels.push_back("Parameters (1.General)");
+
 		{
 			Input_Item item("nspin");
 			item.default_1(1);

source/src_io/read_txt_input-pw.cpp

@@ -15,6 +15,8 @@ namespace Read_Txt_Input
 {
 	void Input_List::set_items_pw()
 	{
+		this->output_labels.push_back("Parameters (2.Pw)");
+
 		{
 			Input_Item item("ecutwfc");
 			item.default_1(100.0,"eV");

source/src_io/read_txt_input_list.cpp

@@ -10,7 +10,7 @@ namespace Read_Txt_Input
 	void Input_List::add_item(const Input_Item &input_item)
 	{
 		list.insert(make_pair(input_item.label, input_item));
-		add_order.push_back(input_item.label);
+		output_labels.push_back(input_item.label);
 	}
 
 	/*

source/src_io/read_txt_input_list.h

@@ -25,7 +25,7 @@ namespace Read_Txt_Input
 		//static void check_value_size(const Input_Item& input_item, const int size_low, const int size_up);
 
 		std::map<std::string, Input_Item> list;
-		std::vector<std::string> add_order;
+		std::vector<std::string> output_labels;
 
 		void set_items_general();
 		void set_items_pw();

source/src_io/read_txt_input_process.cpp

@@ -79,29 +79,37 @@ namespace Read_Txt_Input
 	void Input_Process::out(const std::string &file_name) const
 	{
 		std::ofstream ofs(file_name);
-		for(const std::string &label : input.add_order)
+		for(const std::string &label : input.output_labels)
 		{
-			ofs<<label<<"\t";
-			const Read_Txt_Input::Input_Item &item = input.list.at(label);
-			for(size_t i=0; i<item.values.size(); ++i)
+			const auto ptr = input.list.find(label);
+			if(ptr==input.list.end())
+			{
+				ofs<<std::endl<<"# "<<label<<std::endl;
+			}
+			else
 			{
-				if(item.values_type[i]=="s")
-					ofs<<item.values[i].gets()<<" ";
-				else if(item.values_type[i]=="d")
-					ofs<<std::to_string(item.values[i].getd())<<" ";
-				else if(item.values_type[i]=="i")
-					ofs<<std::to_string(item.values[i].geti())<<" ";
-				else if(item.values_type[i]=="b")
+				ofs<<label<<"\t";
+				const Read_Txt_Input::Input_Item &item = ptr->second;
+				for(size_t i=0; i<item.values.size(); ++i)
 				{
-					if(item.values[i].getb())
-						ofs<<"true"<<" ";
+					if(item.values_type[i]=="s")
+						ofs<<item.values[i].gets()<<" ";
+					else if(item.values_type[i]=="d")
+						ofs<<std::to_string(item.values[i].getd())<<" ";
+					else if(item.values_type[i]=="i")
+						ofs<<std::to_string(item.values[i].geti())<<" ";
+					else if(item.values_type[i]=="b")
+					{
+						if(item.values[i].getb())
+							ofs<<"true"<<" ";
+						else
+							ofs<<"false"<<" ";
+					}
 					else
-						ofs<<"false"<<" ";
+						throw invalid_argument("Input_Process::out() value_type["+std::to_string(i)+"]="+item.values_type[i]);
 				}
-				else
-					throw invalid_argument("Input_Process::out() value_type["+std::to_string(i)+"]="+item.values_type[i]);
+				ofs<<"\t# "<<item.annotation<<std::endl;
 			}
-			ofs<<"\t# "<<item.annotation<<std::endl;
 		}
 	}
 

source/src_io/read_txt_stru.cpp

@@ -7,6 +7,7 @@
 #include "read_txt_tools.h"
 
 #include <algorithm>
+#include <stdexcept>
 
 namespace Read_Txt_Stru
 {