Changeset 55ebd0 for molecuilder/src

Timestamp:

Sep 11, 2008, 1:08:18 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

4917ddd

Parents:

8e52aa

git-author:

Frederik Heber <heber@…> (09/11/08 13:02:14)

git-committer:

Frederik Heber <heber@…> (09/11/08 13:08:18)

Message:

ParseCommandLineOptions(): Command line option "-E" for changing an atom's element, BUGFIX: argptr could become >argc

File:

• molecuilder/src/builder.cpp (modified) (3 diffs)

molecuilder/src/builder.cpp

@@ -812 +812 @@
             cout << "\t-d x1 x2 x3\tDuplicate cell along each axis by given factor." << endl;
             cout << "\t-e <file>\tSets the databases path to be parsed (default: ./)." << endl;
+            cout << "\t-E <id> <Z>\tChange atom <id>'s element to <Z>, <id> begins at 0." << endl;
             cout << "\t-f/F <dist> <order>\tFragments the molecule in BOSSANOVA manner (with/out rings compressed) and stores config files in same dir as config (return code 0 - fragmented, 2 - no fragmentation necessary)." << endl;
             cout << "\t-h/-H/-?\tGive this help screen." << endl;
@@ -966 +967 @@
               argptr+=1;
               break;
-            case 'L':
+            case 'E':
+              ExitFlag = 1;
+              SaveFlag = true;
+              cout << Verbose(1) << "Changing atom " << argv[argptr] << " to element " << argv[argptr+1] << "." << endl;
+              first = mol->FindAtom(atoi(argv[argptr]));
+              first->type = periode->FindElement(atoi(argv[argptr+1]));
+              argptr+=2;
+              break;
+            case 'T':
               ExitFlag = 1;
               {
@@ -1185 +1194 @@
               break;
             default:   // no match? Step on
-              if (argv[argptr][0] != '-') // if it started with a '-' we've already made a step!
+              if ((argptr < argc) && (argv[argptr][0] != '-')) // if it started with a '-' we've already made a step!
                 argptr++;
               break;