Changeset 848729 for molecuilder/src/builder.cpp

Timestamp:

Dec 29, 2008, 9:46:58 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

dafe43

Parents:

fe3c9a

git-author:

Frederik Heber <heber@…> (12/29/08 21:26:43)

git-committer:

Frederik Heber <heber@…> (12/29/08 21:46:58)

Message:

Just a temporary commit

File:

• molecuilder/src/builder.cpp (modified) (3 diffs, 1 prop)

molecuilder/src/builder.cpp

@@ -259 +259 @@
 static void CenterAtoms(molecule *mol)
 {
-  Vector x, y;
+  Vector x, y, helper;
   char choice;  // menu choice char
 
@@ -292 +292 @@
       mol->CenterEdge((ofstream *)&cout, &x);  // make every coordinate positive
       mol->Translate(&y); // translate by boundary
-      mol->SetBoxDimension(&(x+y*2));  // update Box of atoms by boundary
+      helper.CopyVector(&y);
+      helper.Scale(2.);
+      helper.AddVector(&x);
+      mol->SetBoxDimension(&helper);  // update Box of atoms by boundary
       break;
     case 'd':
@@ -1004 +1007 @@
               }
               break;
-            case 'A':
-                ExitFlag = 1;
-                if ((argptr >= argc) || (argv[argptr][0] == '-')){
-                        ExitFlag =255;
-                        cerr << "Missing source file for bonds in molecule: -A <bond sourcefile>" << endl;
-                }
-                else{
-                        cout << "Parsing bonds from " << argv[argptr] << "." << endl;
-                    ifstream *input = new ifstream(argv[argptr]);
-                        mol->CreateAdjacencyList2((ofstream *)&cout, input);
-                        input->close();
-                }
-                break;
-            case 'N':
-                ExitFlag = 1;
-                if ((argptr >= argc) || (argv[argptr][0] == '-')){
-                        ExitFlag = 255;
-                        cerr << "Not enough or invalid arguments given for non-convex envelope: -o <tecplot output file>" << endl;
-                        }
-                else {
-                        cout << Verbose(0) << "Evaluating npn-convex envelope.";
-                        ofstream *output = new ofstream(argv[argptr], ios::trunc);
-                        cout << Verbose(1) << "Storing tecplot data in " << argv[argptr] << "." << endl;
-                        Find_non_convex_border((ofstream *)&cout, output, mol);
-                        output->close();
-                        delete(output);
-                        argptr+=1;
-                        }
-                break;
+                                                case 'A':
+                                                        ExitFlag = 1;
+                                                        if ((argptr >= argc) || (!IsValidNumber(argv[argptr])) || (argv[argptr][0] == '-')) {
+                                                                ExitFlag =255;
+                                                                cerr << "Missing source file for bonds in molecule: -A <bond sourcefile>" << endl;
+                                                        } else {
+                                                                cout << "Parsing bonds from " << argv[argptr] << "." << endl;
+                                                                ifstream *input = new ifstream(argv[argptr]);
+                                                                mol->CreateAdjacencyList2((ofstream *)&cout, input);
+                                                                input->close();
+                                                        }
+                                                        break;
+                                                case 'N':
+                                                        ExitFlag = 1;
+                                                        if ((argptr+1 >= argc) || (argv[argptr+1][0] == '-')){
+                                                                ExitFlag = 255;
+                                                                cerr << "Not enough or invalid arguments given for non-convex envelope: -o <radius> <tecplot output file>" << endl;
+                                                        } else {
+                                                                cout << Verbose(0) << "Evaluating npn-convex envelope.";
+                                                                string TempName(argv[argptr+1]);
+                                                                TempName.append(".r3d");
+                                                                ofstream *output = new ofstream(TempName.c_str(), ios::trunc);
+                                                                cout << Verbose(1) << "Using rolling ball of radius " << atof(argv[argptr]) << " and storing tecplot data in " << argv[argptr+1] << "." << endl;
+                                                                Find_non_convex_border((ofstream *)&cout, output, mol, argv[argptr+1], atof(argv[argptr]));
+                                                                output->close();
+                                                                delete(output);
+                                                                argptr+=2;
+                                                        }
+                                                        break;
             case 'T':
               ExitFlag = 1;