Configurations API: position is not uniquely defined

spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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Configurations API: position is not uniquely defined #449

Closed SpiritSuperUser closed 5 years ago

SpiritSuperUser commented 6 years ago

the positions are not uniquely defined in all functions. setting a spin configuration (eg., plus_z), the center of the lattice is the origin while for pin, the corner is the origin

GPMueller commented 6 years ago

Tried to fix this with 9db0979a63ab28088918613daffe43d2a0329ac5. Note that API functions have changed slightly:

Configuration_Pin -> Configuration_Set_Pinned (now also takes a bool)
Configuration_Atom_Type -> Configuration_Set_Atom_Type
configuration.pin -> configuration.set_pinned (now also takes a bool)
configuration.atom_type -> configuration.set_atom_type

Also, you can now un-pin with right-click.

SpiritSuperUser commented 5 years ago

still, the get_positions function uses a different coordinate system (origin = corner) than the rest of the functions