Handle boundary conditions internally#919
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Note: I have confirmed by manually changing the unit cell vectors in the GROMACS input files, that the https://manual.gromacs.org/current/reference-manual/algorithms/periodic-boundary-conditions.html |
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…GROMACS) The LAMMPS interface was not importing tilt factors before this fix
(Leftover from a previous version of this branch but useful in general)
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HanatoK
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Jun 25, 2026
| { | ||
| if (!is_enabled(f_cvc_pbc_minimum_image)) { | ||
| // Copy boundary conditions from the proxy | ||
| boundary_conditions = cvm::main()->proxy->get_system_boundaries(); |
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Maybe it is better to use cvmodule->proxy?
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This PR removes all calls to MD engines' codes for computing distances using the minimum-image convention. Now, the periodic boundary conditions are copied by the respective proxy class into a single object of type
colvarmodule::system_boundary_conditions.This class should be trivially copyable, and it is implemented in a single header file that uses the
COLVARS_HOST_DEVICEmacro. Therefore, the same code should work in both host and device, and could assist in computing PBC-aware distances on the device without duplicating existing code.TODO: more tests are required with triclinic cells, or mixed periodicity as allowed by the engines.