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apply clang-format to packages

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Axel Kohlmeyer
2021-08-23 21:05:48 -04:00
parent 686f41731f
commit 9a19a814e4
97 changed files with 2029 additions and 2038 deletions
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130
src/OPENMP/reaxff_omp.h
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@ -27,77 +27,73 @@
#include <omp.h>
#endif
namespace ReaxFF
namespace ReaxFF {
// exported Functions
// bond orders OpenMP
extern void Add_dBond_to_ForcesOMP(reax_system *, int, int, storage *, reax_list **);
extern void Add_dBond_to_Forces_NPTOMP(reax_system *, int, int, storage *, reax_list **);
extern int BOp_OMP(storage *, reax_list *, double, int, int, far_neighbor_data *,
single_body_parameters *, single_body_parameters *, two_body_parameters *, int,
double, double, double, double, double, double, double);
extern void BOOMP(reax_system *, storage *, reax_list **);
// bonds OpenMP
extern void BondsOMP(reax_system *, simulation_data *, storage *, reax_list **);
// forces OpenMP
extern void Compute_ForcesOMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **);
// hydrogen bonds
extern void Hydrogen_BondsOMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **);
// init md OpenMP
extern void InitializeOMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **, MPI_Comm);
// multi body
extern void Atom_EnergyOMP(reax_system *, simulation_data *, storage *, reax_list **);
// nonbonded
extern void vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **);
extern void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *,
storage *, reax_list **);
extern void LR_vdW_CoulombOMP(reax_system *, storage *, control_params *, int, int, double,
LR_data *);
// torsion angles
extern void Torsion_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **);
// valence angles
extern void Calculate_ThetaOMP(rvec, double, rvec, double, double *, double *);
extern void Calculate_dCos_ThetaOMP(rvec, double, rvec, double, rvec *, rvec *, rvec *);
extern void Valence_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *,
reax_list **);
// OpenMP helpers
inline int get_tid()
{
// exported Functions
// bond orders OpenMP
extern void Add_dBond_to_ForcesOMP(reax_system *, int, int, storage *, reax_list **);
extern void Add_dBond_to_Forces_NPTOMP(reax_system *, int, int, storage *, reax_list **);
extern int BOp_OMP(storage *, reax_list *, double, int, int, far_neighbor_data *,
single_body_parameters *, single_body_parameters *,
two_body_parameters *, int, double, double, double,
double, double, double, double);
extern void BOOMP(reax_system *, storage *, reax_list **);
// bonds OpenMP
extern void BondsOMP(reax_system *, simulation_data *,
storage *, reax_list **);
// forces OpenMP
extern void Compute_ForcesOMP(reax_system *, control_params *,
simulation_data *, storage *, reax_list **);
// hydrogen bonds
extern void Hydrogen_BondsOMP(reax_system *, control_params *,
simulation_data *, storage *, reax_list **);
// init md OpenMP
extern void InitializeOMP(reax_system *, control_params *, simulation_data *,
storage *, reax_list **,MPI_Comm);
// multi body
extern void Atom_EnergyOMP(reax_system *, simulation_data *, storage *, reax_list **);
// nonbonded
extern void vdW_Coulomb_Energy_OMP(reax_system *, control_params *,
simulation_data *, storage *, reax_list **);
extern void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *, control_params *,
simulation_data *, storage *,
reax_list **);
extern void LR_vdW_CoulombOMP(reax_system *, storage *, control_params *,
int, int, double, LR_data *);
// torsion angles
extern void Torsion_AnglesOMP(reax_system *, control_params *,
simulation_data *, storage *, reax_list **);
// valence angles
extern void Calculate_ThetaOMP(rvec, double, rvec, double, double *, double *);
extern void Calculate_dCos_ThetaOMP(rvec, double, rvec, double,
rvec *, rvec *, rvec *);
extern void Valence_AnglesOMP(reax_system *, control_params *, simulation_data *,
storage *, reax_list **);
// OpenMP helpers
inline int get_tid() {
#if defined(_OPENMP)
return omp_get_thread_num();
return omp_get_thread_num();
#else
return 0;
return 0;
#endif
}
}
} // namespace ReaxFF
#endif