Hello,
I`m trying to retrive charge density (OBGridData) from Gaussuan Cube using
OBDotNet (latest version).
My code looks like this:
elem_table = new OBElementTable();
conv = new OBConversion();
mol = new OBMol();
if (!conv.SetInFormat("CUBE")) { throw new Exception("cann`t set input
format");}
if (!conv.ReadFile(mol, "test3.cube")) { throw new Exception("cann`t open
\"test3.cube\" file"); }
mol.FindRingAtomsAndBonds();
mol.Center();
VectorpData data_set = mol.GetAllData(openbabelcsharp.GridData);
for (int i=0; i<data_set.Count; i++) {
OBGenericData data = data_set[i];
OBGridData grid = data.Downcast<OBGridData>(); // <-- exception
}
An unhandled exception of type 'System.InvalidCastException' occurred in
OBDotNet.dll
Additional information: No explicit downcast is defined for GridData.
Thanks before hand.
Alex.
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