Changeset 0779a9 for molecuilder/src/builder.cpp

Timestamp:

Jun 13, 2008, 2:26:50 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

1f9f1b

Parents:

3f0c46

Message:

some mor changes to fine-tune the cluster generation.

Sadly, VolumeOfConvexEnvelope() is not robust/stable, with Ratio1.4-1/1800K/compundH.*.xyz no usable convex envelope was found but points were connected right through the cluster.

File:

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

molecuilder/src/builder.cpp

@@ -736 +736 @@
   int ExitFlag = 0;
   int j;
+  double volume = 0.;
   enum ConfigStatus config_present = absent;
   clock_t start,end;
@@ -987 +988 @@
               VolumeOfConvexEnvelope((ofstream *)&cout, &configuration, NULL, mol);
               break;
+            case 'U':
+              volume = atof(argv[argptr++]);
+              cout << Verbose(0) << "Using " << volume << " angstrom^3 as the volume instead of convex envelope one's." << endl;  
             case 'u':
               {
-                double tmp;
+                double density;
                 ExitFlag = 1;
                 cout << Verbose(0) << "Evaluating necessary cell volume for a cluster suspended in water.";
-                tmp = atof(argv[argptr++]);
-                if (tmp < 1.0) {
+                density = atof(argv[argptr++]);
+                if (density < 1.0) {
                   cerr << Verbose(0) << "Density must be greater than 1.0g/cm^3 !" << endl;
-                  tmp = 1.3;
+                  density = 1.3;
                 }
 //                for(int i=0;i<NDIM;i++) {
@@ -1003 +1007 @@
 //                  repetition[i] = 1;
 //                }
-                PrepareClustersinWater((ofstream *)&cout, &configuration, mol, tmp);
+                PrepareClustersinWater((ofstream *)&cout, &configuration, mol, volume, density);
               }
               break;