Changeset 7fcea6 for molecuilder/src/builder.cpp

Timestamp:

Jun 12, 2008, 7:34:36 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

41c2f1

Parents:

e292c10

Message:

Smaller fixes

CreateClustersinWater is now PrepareClustersinWater (as actual suspension is done in VMD still)
BoundaryPoints can be returned or not in VolumeOfConvexEnvelope

File:

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

molecuilder/src/builder.cpp

@@ -567 +567 @@
     case 'e':
         cout << Verbose(0) << "Evaluating volume of the convex envelope.";
-        VolumeOfConvexEnvelope((ofstream *)&cout, configuration, mol);
+        VolumeOfConvexEnvelope((ofstream *)&cout, configuration, NULL, mol);
         break;
   }
@@ -734 +734 @@
   string line;
   atom *first;
-  double tmp;
   int ExitFlag = 0;
   int j;
@@ -989 +988 @@
 //                tmp = 1.3;
 //              }
-              VolumeOfConvexEnvelope((ofstream *)&cout, &configuration, mol);
+              VolumeOfConvexEnvelope((ofstream *)&cout, &configuration, NULL, mol);
               break;
             default:   // no match? Step on