HyMD
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Rewrite bonded forces routines in C
This PR potentially closes #11. Here's the checklist:
- [x]
compute_bond_forces.c
- [ ]
compute_angle_forces.c
, should be straightforward. - [ ]
compute_dihedral_forces.c
, might not be that easy (need to implent linear algebra operations that are readily available in Fortran). - [ ]
dipole_reconstruction.c
, same as for dihedrals. - [ ] Import methods? As of right now I haven't wrapped the C functions into
PyObjects
, which would allow the usualfrom force_kernels import ...
because it kinda looks tedious to do (especially also considering that we are usingNumPy
arrays and it might not be trivial).
Note: this PR needs careful review since it's the first time I write in C.