Merge branch 'master' into prepare-clang-format
# Conflicts: # src/KOKKOS/nbin_kokkos.h # src/KOKKOS/nbin_ssa_kokkos.h # src/MOLECULE/bond_fene_expand.h # src/USER-DPD/nbin_ssa.h # src/USER-DPD/nstencil_half_bin_2d_ssa.h # src/USER-DPD/nstencil_half_bin_3d_ssa.h # src/USER-INTEL/nbin_intel.h # src/USER-MISC/fix_propel_self.cpp # src/USER-OMP/npair_full_multi_old_omp.h # src/USER-OMP/npair_half_multi_old_newton_omp.h # src/USER-OMP/npair_half_size_multi_newtoff_omp.h # src/USER-OMP/npair_halffull_newtoff_omp.h # src/USER-OMP/npair_halffull_newton_omp.h # src/USER-OMP/npair_skip_omp.h # src/main.cpp # src/nbin_standard.h # src/npair_full_multi_old.h # src/npair_halffull_newtoff.h # src/npair_halffull_newton.h # src/npair_skip.h # src/npair_skip_respa.h # src/npair_skip_size.h # src/npair_skip_size_off2on.h # src/npair_skip_size_off2on_oneside.h # src/nstencil_full_bin_2d.h # src/nstencil_full_bin_3d.h # src/nstencil_full_ghost_bin_2d.h # src/nstencil_full_ghost_bin_3d.h # src/nstencil_full_multi_2d.h # src/nstencil_full_multi_3d.h # src/nstencil_full_multi_old_2d.h # src/nstencil_full_multi_old_3d.h # src/nstencil_half_bin_2d_newtoff.cpp # src/nstencil_half_bin_3d_newtoff.cpp # src/nstencil_half_bin_3d_newton_tri.h # src/nstencil_half_ghost_bin_2d_newtoff.cpp # src/nstencil_half_ghost_bin_2d_newtoff.h # src/nstencil_half_ghost_bin_3d_newtoff.cpp # src/nstencil_half_ghost_bin_3d_newtoff.h # src/nstencil_half_multi_2d.h # src/nstencil_half_multi_2d_newtoff.h # src/nstencil_half_multi_2d_newton_tri.h # src/nstencil_half_multi_2d_tri.h # src/nstencil_half_multi_3d_newtoff.h # src/nstencil_half_multi_3d_newton_tri.h
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@ -401,6 +401,7 @@ void PairHybrid::flags()
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if (styles[m]->dispersionflag) dispersionflag = 1;
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if (styles[m]->tip4pflag) tip4pflag = 1;
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if (styles[m]->compute_flag) compute_flag = 1;
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if (styles[m]->finitecutflag) finitecutflag = 1;
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}
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single_enable = (single_enable == nstyles) ? 1 : 0;
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respa_enable = (respa_enable == nstyles) ? 1 : 0;
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@ -1078,6 +1079,42 @@ int PairHybrid::check_ijtype(int itype, int jtype, char *substyle)
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return 0;
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}
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/* ----------------------------------------------------------------------
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check if substyles calculate self-interaction range of particle
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------------------------------------------------------------------------- */
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double PairHybrid::atom2cut(int i)
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{
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double temp, cut;
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cut = 0.0;
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for (int m = 0; m < nstyles; m++) {
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if (styles[m]->finitecutflag) {
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temp = styles[m]->atom2cut(i);
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if (temp > cut) cut = temp;
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}
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}
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return cut;
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}
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/* ----------------------------------------------------------------------
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check if substyles calculate maximum interaction range for two finite particles
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------------------------------------------------------------------------- */
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double PairHybrid::radii2cut(double r1, double r2)
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{
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double temp, cut;
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cut = 0.0;
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for (int m = 0; m < nstyles; m++) {
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if (styles[m]->finitecutflag) {
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temp = styles[m]->radii2cut(r1,r2);
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if (temp > cut) cut = temp;
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}
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}
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return cut;
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}
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/* ----------------------------------------------------------------------
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memory usage of each sub-style
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------------------------------------------------------------------------- */
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