Changeset f5306f for molecuilder/src/builder.cpp

Timestamp:

Apr 29, 2008, 6:30:38 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

dac5c5

Parents:

661288

Message:

config::Load..() now get filename instead of pointer to file, bugfix for switch structure in command line parsin
g.

Load..() functions RetrieveConfigPath() - the path that is given for the config file on the command line - and p
ut it into config::configpath. This is necessary to allow later for a sensible storage path under fragmentation, as the old with defaultpath from the file was stupid, if the given path was wrong (whereas the config path always exists).
Switch structure in parsing the command line options needed to make better use of the already present flag in or
der to know when to just save and stop and when to continue to the interactive menu.

File:

• molecuilder/src/builder.cpp (modified) (12 diffs)

molecuilder/src/builder.cpp

@@ -748 +748 @@
   char *ConfigFileName = NULL;
   char *ElementsFileName = NULL;
-  int flag = 1;
+  int flag = 0;
   int Z;
   int j, axis, count, faktor;
@@ -773 +773 @@
           case 'H':
           case '?':
+            flag=2;
             cout << "MoleCuilder suite" << endl << "==================" << endl << endl;
             cout << "Usage: " << argv[0] << "[-{acepsthH?vfrp}] [further arguments] [config file]" << endl; 
@@ -785 +786 @@
             cout << "\t-s x1 x2 x3\tScale all atom coordinates by this vector (x1,x2,x3)." << endl;
             cout << "\t-v/-V\t\tGives version information." << endl;
-            return 0;
+            cout << "Note: config files must not begin with '-' !" << endl;
             break;
           case 'v':
           case 'V':
+            flag=2;
             cout << argv[0] << " " << VERSIONSTRING << endl;
             cout << "Build your own molecule position set." << endl;
-            return 0;
             break;
           case 'e':
@@ -827 +828 @@
         }
       } else {
+        test.close();
         ConfigFileName = argv[argc-1];
         cout << Verbose(1) << "Specified config file found, parsing ...";
-        switch (configuration.TestSyntax(&test, periode, mol)) {
+        switch (configuration.TestSyntax(ConfigFileName, periode, mol)) {
           case 1:
             cout << "new syntax." << endl;
-            configuration.Load(&test, periode, mol);
+            configuration.Load(ConfigFileName, periode, mol);
             config_present = present;
             break;
           case 0:
             cout << "old syntax." << endl;
-            configuration.LoadOld(&test, periode, mol);
+            configuration.LoadOld(ConfigFileName, periode, mol);
             config_present = present;
             break;
@@ -844 +846 @@
             config_present = empty;
        }
-        test.close();
       }
     } else
@@ -856 +857 @@
           switch(argv[argptr-1][1]) {
             case 'p':
+              flag = 1;
               cout << Verbose(1) << "Parsing xyz file for new atoms." << endl;
               if (!mol->AddXYZFile(argv[argptr++]))
@@ -871 +873 @@
             switch(argv[argptr-1][1]) {
               case 't':
+                flag = 1;
                 cout << Verbose(1) << "Translating all ions to new origin." << endl;
                 for (int i=0;i<3;i++)
@@ -878 +881 @@
                 break;
               case 'a':
+                flag = 1;
                 cout << Verbose(1) << "Adding new atom." << endl;
                 first = new atom;
@@ -894 +898 @@
                 break;
               case 's':
+                flag = 1;
                 j = -1;
                 cout << Verbose(1) << "Scaling all ion positions by factor." << endl;
@@ -914 +919 @@
                 break;
               case 'c':
+                flag = 1;
                 j = -1;
                 cout << Verbose(1) << "Centering atoms in config file within given additional boundary." << endl;
@@ -930 +936 @@
                 break;
               case 'r':
+                flag = 1;
                 cout << Verbose(1) << "Converting config file from supposed old to new syntax." << endl;
                 break;
               case 'f':
                 int i,j;
-                flag = 0;
+                flag = 1;
                 if (argc > argptr+3) {
                   cout << Verbose(0) << "Creating connection matrix..." << endl;
@@ -998 +1005 @@
           } else argptr++;
         } while (argptr < (argc-1));
-    if (flag)
+    if (flag == 1)  // 1 means save and exit
       SaveConfig(ConfigFileName, &configuration, periode, mol);
-    delete(mol);
-    delete(periode);
-    return (0);
+    if (flag > 1) { // 2 means just exit
+      delete(mol);
+      delete(periode);
+      return (0);
+    }
   }