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[Bug]: complex number forces produced #273
Description
Bug Report
When combined_forcetorque and customised_axes are True, complex numbers are produced for some translated forces, for molecules that are one united-atom in size/ not covalently bonded to other united atoms.
To Reproduce
YAML configuration
run1:
top_traj_file: ["~/GAFF/hydrogen-sulphide/molecules.top", "~/GAFF/hydrogen-sulphide/trajectory.crd"]
force_file: "~/GAFF/hydrogen-sulphide/forces.frc"
file_format: "MDCRD"
end: 1
temperature: 213
water_entropy: False
kcal_force_units: True
combined_forcetorque: True
customised_axes: TrueActual output
CodeEntropy/CodeEntropy/levels.py:421 in get_weighted_forces
| 418 │ │ │
│ 419 │ │ for atom in bead.atoms: │
│ 420 │ │ │ forces_local = np.matmul(trans_axes, data_container.atoms[atom.index].force) │
│ ❱ 421 │ │ │ forces_trans += forces_local │
│ 422 │ │ │
│ 423 │ │ if highest_level: │
│ 424 │ │ │ forces_trans = force_partitioning * forces_trans
UFuncTypeError: Cannot cast ufunc 'add' output from dtype('complex128') to dtype('float64') with casting rule 'same_kind'
Activity
skfegan commentedon Feb 12, 2026
The complex number error also happens when
combined_forcetorque=Falseandcustomised_axes=True. But the code runs (at least for 20 frames) whencustomised_axesandcombined_forcetorqueareFalse