Changeset d7b1bf

Timestamp:

Jun 23, 2008, 11:25:09 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

375dcf

Parents:

329d0f

Message:

ParseCommandLineOptions(): new option 'O' centers system at origin

Just calls CenterOrigin for the given molecule.

File:

• molecuilder/src/builder.cpp (modified) (2 diffs)

molecuilder/src/builder.cpp

@@ -759 +759 @@
             cout << "\t-b x1 x2 x3\tCenter atoms in domain with given edge lengths of (x1,x2,x3)." << endl;
             cout << "\t-c x1 x2 x3\tCenter atoms in domain with a minimum distance to boundary of (x1,x2,x3)." << endl;
+            cout << "\t-O\tCenter atoms in origin." << endl;
             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;
@@ -951 +952 @@
               mol->Translate((const vector *)&x);
               break;
+            case 'O':
+              ExitFlag = 1;
+              cout << Verbose(1) << "Centering atoms in origin." << endl;
+              mol->CenterOrigin((ofstream *)&cout, &x);
+              mol->SetBoxDimension(&x);
+              break;
             case 'r':
               ExitFlag = 1;