atomli.constraints

Generated from the public Python surface of Atomli 0.1.4.

`ExternalForce(a1, a2, f_ext)`

Constant force along the axis between two atoms.

`to_spec(self, /, atoms=None)`

`FixAtoms(indices=None, mask=None)`

Fix Cartesian coordinates of chosen atoms.

`to_spec(self, /, atoms=None)`

JSON-ready spec for the Rust core.

`FixBondLength(a1, a2)`

Fix the distance between two atoms.

`to_spec(self, /, atoms=None)`

`FixBondLengths(pairs)`

Fix several bond lengths at their current values.

`to_spec(self, /, atoms=None)`

`FixCartesian(a, mask=None)`

Fix chosen Cartesian components of chosen atoms.

`to_spec(self, /, atoms=None)`

`FixCom()`

Hold the centre of mass of the whole system in place.

`to_spec(self, /, atoms=None)`

`FixLinearTriatomic(triples)`

Keep linear triatomic molecules rigid.

`to_spec(self, /, atoms=None)`

`FixScaled(a, mask=None, cell=None)`

Fix chosen scaled (cell-relative) components of chosen atoms.

`to_spec(self, /, atoms=None)`

`FixSubsetCom(indices)`

Hold the centre of mass of a subset of atoms in place.

`to_spec(self, /, atoms=None)`

`FixedLine(indices, direction)`

Confine atoms to the line through their current position.

`to_spec(self, /, atoms=None)`

`FixedMode(mode)`

Remove all motion along one collective mode.

Matches ase.constraints.FixedMode: the component of the force (and of each trial step) along the mode is projected out, so the atoms move only in the space orthogonal to it.

`to_spec(self, /, atoms=None)`

`FixedPlane(indices, direction)`

Confine atoms to the plane through their current position.

`to_spec(self, /, atoms=None)`

`Hookean(a1, a2, k, rt=None)`

Hookean spring between two atoms above a threshold.