Gromacs  2019-beta2
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Functions
anonymous_namespace{listed-forces.cpp} Namespace Reference

Functions

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.
 
void zero_thread_output (bonded_threading_t *bt, int thread)
 Zero thread-local output buffers.
 
void reduce_thread_forces (int n, rvec *f, bonded_threading_t *bt, int nthreads)
 Reduce thread-local force buffers.
 
void reduce_thread_output (int n, rvec *f, rvec *fshift, real *ener, gmx_grppairener_t *grpp, real *dvdl, bonded_threading_t *bt, gmx_bool bCalcEnerVir, gmx_bool bDHDL)
 Reduce thread-local forces, shift forces and energies.
 
real calc_one_bond (int thread, int ftype, const t_idef *idef, const bonded_threading_t &bondedThreading, const rvec x[], rvec4 f[], rvec fshift[], const t_forcerec *fr, const t_pbc *pbc, const t_graph *g, gmx_grppairener_t *grpp, t_nrnb *nrnb, const 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.