Hello,
I`m trying to retrive charge density (OBGridData) from Gaussuan Cube using
OBDotNet (latest version).
My code looks like this:
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");
}
VectorpData data_set = mol.GetAllData(openbabelcsharp.GridData);
for (int i=0; i<data_set.Count; i++) {
OBGenericData data = data_set[i];
Debug.WriteLine("Data #" + i + " : " + data.GetAttribute() + ",
type="+data.GetDataType() + data.ToString());
OBGridData grid = (OBGridData)data; // <-- InvalidCastException
}
Molecule is loaded successfully.
data.GetDataType() returns 24 (openbabelcsharp.GridData)
An exception on type casting is occurs.
What is a right way get OBGridData?
Thanks before hand.
Alex.
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