When trying to calculate CVs of the vector type such as CenterOfMass and CenterOfPosition using CVComputer class of thermodynamics.trajectory, I got following error:
"thermolib/thermodynamics/trajectory.py", line 207, in _read_xyz
cvdata[:,0] = data
~~~~~~^^^^^
ValueError: setting an array element with a sequence. The requested array would exceed the maximum number of dimension of 1."
Is there a possibility to extend the CVComputer class in thermodynamics.trajectory such that this can also handle a CVs of the 'vector' type?
When trying to calculate CVs of the vector type such as CenterOfMass and CenterOfPosition using CVComputer class of thermodynamics.trajectory, I got following error:
"thermolib/thermodynamics/trajectory.py", line 207, in _read_xyz
cvdata[:,0] = data
~~~~~~^^^^^
ValueError: setting an array element with a sequence. The requested array would exceed the maximum number of dimension of 1."
Is there a possibility to extend the CVComputer class in thermodynamics.trajectory such that this can also handle a CVs of the 'vector' type?