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bool | isPairInteraction (int ftype) |
| Return true if ftype is an explicit pair-listed LJ or COULOMB interaction type: bonded LJ (usually 1-4), or special listed non-bonded for FEP.
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void | zero_thread_forces (f_thread_t *f_t, int n, int nblock, int blocksize) |
| Zero thread-local force-output buffers.
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void | reduce_thread_force_buffer (int n, rvec *f, int nthreads, f_thread_t *f_t, int nblock, int block_size) |
| Reduce thread-local force buffers.
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void | reduce_thread_forces (int n, rvec *f, rvec *fshift, real *ener, gmx_grppairener_t *grpp, real *dvdl, int nthreads, f_thread_t *f_t, int nblock, int block_size, gmx_bool bCalcEnerVir, gmx_bool bDHDL) |
| Reduce thread-local forces.
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real | calc_one_bond (int thread, int ftype, const t_idef *idef, const rvec x[], rvec f[], rvec fshift[], t_forcerec *fr, const t_pbc *pbc, const t_graph *g, gmx_grppairener_t *grpp, t_nrnb *nrnb, real *lambda, real *dvdl, const t_mdatoms *md, t_fcdata *fcd, gmx_bool bCalcEnerVir, int *global_atom_index) |
| Calculate one element of the list of bonded interactions for this thread.
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