From d0620b2488eec630f6cb1ea04a721700244332b7 Mon Sep 17 00:00:00 2001
From: code2828 <stevenhaocheng@163.com>
Date: Sat, 21 Dec 2024 17:47:21 +0000
Subject: [PATCH] Add support for multiple formulae and self-defined group

---
 Makefile  |  2 +-
 cocp2.cpp | 75 +++++++++++++++++++++++++++++++++++++++++++++++++++++++--------
 util.cpp  | 15 ++++++++++---
 util.h    |  2 +-
 4 files changed, 80 insertions(+), 14 deletions(-)

diff --git a/Makefile b/Makefile
index e5a630b..2689d0c 100644
--- a/Makefile
+++ b/Makefile
@@ -5,6 +5,6 @@ LDFLAGS=-lc -lstdc++
 EXE=cobaltocene
 
 run: db_exe
-	./$(EXE) "Fe(CF3SO3)2"
+	./$(EXE) "(NH4)2(Ce(NO3)6)"
 db_exe:
 	$(CXX) $(CXXFLAGS) $(LDFLAGS) -g3 $(SRC) -o $(EXE)
diff --git a/cocp2.cpp b/cocp2.cpp
index 2b5e54d..5ba1ce4 100644
--- a/cocp2.cpp
+++ b/cocp2.cpp
@@ -2,6 +2,7 @@
 #include<cstring>
 #include<vector>
 #include<sstream>
+#include<queue>
 #include"util.h"
 #include"parse.h"
 using namespace std;
@@ -10,34 +11,90 @@ vector<element> e;
 
 vector<int> eleamount;
 
-int main(int argc, const char** argv)
+queue<string> q;
+
+double relmass(vector<int> v, vector<element> e)
 {
-    register_elements(e);
-    if (argc <= 1
-        || (argc > 1
-            && (!strcmp(argv[1], "--")
-                || !strcmp(argv[1], "-")))) // read from stdin
+    double relmass = 0;
+    for (int i = 0; i < e.size(); i++)
     {
-        cout << "plz input formula as parameter.\n";
-        return 0;
+        relmass += v[i] * e[i].mass;
     }
-    string form = argv[1];
+    return relmass;
+}
+
+void calc_and_output(string form)
+{
     cout << "Input formula: " << form << endl;
     vector<int> v;
     v.resize(e.size());
     parse(form, e, v);
     ostringstream oss;
     int cnt = 0;
+    double relmass = 0;
     for (int i = 0; i < e.size(); i++)
     {
         if(v[i] != 0)
         {
             oss << e[i].symbol << ": " << v[i] << endl;
             cnt++;
+            relmass += v[i] * e[i].mass;
         }
     }
     cout << "There are " << cnt << " elements.\n";
     cout << oss.str();
+    cout << "Molecular mass = " << relmass << " g/mol\n";
+}
+
+int main(int argc, const char** argv)
+{
+    register_elements(e);
+    if (argc <= 1
+        || (argc > 1
+            && (!strcmp(argv[1], "--")
+                || !strcmp(argv[1], "-")))) // read from stdin, not implemented now
+    {
+        cout << "Please input formula as the first parameter.\n";
+        return 0;
+    }
+    int k = -0x05;
+    for (k = 1; k < argc; k++)
+    {
+        string form = argv[k];
+        if(form == "where")
+        {
+            k++;
+            break;
+        }
+        q.push(form);
+    }
+    for (; k < argc; k++)
+    {
+        string x, y;
+        char c;
+        int j = 0;
+        while((c = argv[k][j++]) > 0)
+        {
+            if (c == '=')
+            {
+                break;
+            }
+            x.push_back(c);
+        }
+        while((c = argv[k][j++]) > 0)
+        {
+            y.push_back(c);
+        }
+        vector<int> resss;
+        parse(y, e, resss);
+        double grouprelmass = relmass(resss, e);
+        s(x, "Custom Group", grouprelmass, e);
+    }
+    while(!q.empty())
+    {
+        calc_and_output(q.front());
+        q.pop();
+    }
 
     return 0;
 }
diff --git a/util.cpp b/util.cpp
index 0d72f22..2b4f785 100644
--- a/util.cpp
+++ b/util.cpp
@@ -3,15 +3,24 @@
 
 using namespace std;
 
-// quick element add to vector
-inline void s(string _, string a, double b, vector<element>& e)
+// quick element add to vector (or override)
+void s(string _, string a, double b, vector<element>& e)
 {
     element c;
     c.name = a;
     c.n = e.size() + 1;
     c.symbol = _;
     c.mass = b;
-    e.push_back(c);
+    int ind = find_symbol(e, _);
+    if(ind != -1)
+    {
+        e[ind] = c;
+    }
+    else
+    {
+        e.push_back(c);
+    }
+    return;
 }
 
 void register_elements(vector<element>& e)
diff --git a/util.h b/util.h
index 980844c..383e6ee 100644
--- a/util.h
+++ b/util.h
@@ -13,7 +13,7 @@ struct element
     double mass;
 };
 
-inline void s(string, string, double, vector<element>&);
+void s(string, string, double, vector<element>&);
 
 void register_elements(vector<element>&);
 
-- 
2.11.4.GIT