diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index af20313e0a..26c4e63a4d 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -56,8 +56,7 @@ void BondClass2::compute(int eflag, int vflag) double rsq,r,dr,dr2,dr3,dr4,de_bond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index d84b3d390c..798fb41c92 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -60,8 +60,7 @@ void BondClass2Kokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index d37943ba82..b5cdc1a05a 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -69,8 +69,7 @@ void BondFENEKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 6cdd4fe856..51a9fa4389 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -61,8 +61,7 @@ void BondHarmonicKokkos::compute(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (eflag || vflag) ev_setup(eflag,vflag,0); - else evflag = 0; + ev_init(eflag,vflag,0); // reallocate per-atom arrays if necessary diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 671290b0ad..c023a7e81e 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -54,8 +54,7 @@ void BondFENE::compute(int eflag, int vflag) double rsq,r0sq,rlogarg,sr2,sr6; ebond = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 3e191683fb..b1bfdc6a1b 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -56,8 +56,7 @@ void BondFENEExpand::compute(int eflag, int vflag) double r,rshift,rshiftsq; ebond = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 57091903af..f65adeb2cb 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -55,8 +55,7 @@ void BondGromos::compute(int eflag, int vflag) double delx,dely,delz,ebond,fbond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index fb4581d0d6..cb8434ce6e 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -52,8 +52,7 @@ void BondHarmonic::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 06af28f2b0..91dd2dbc49 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -53,8 +53,7 @@ void BondMorse::compute(int eflag, int vflag) double rsq,r,dr,ralpha; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index 645b081779..9999ead47f 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -49,8 +49,7 @@ void BondNonlinear::compute(int eflag, int vflag) double rsq,r,dr,drsq,lamdasq,denom,denomsq; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index f200030d6c..895202ff00 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -60,8 +60,7 @@ void BondQuartic::compute(int eflag, int vflag) double r,rsq,dr,r2,ra,rb,sr2,sr6; ebond = evdwl = sr6 = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index c75779922a..94e843eb65 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -68,8 +68,7 @@ void BondTable::compute(int eflag, int vflag) double u,mdu; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 34a25a9b5a..8271668e3f 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -96,8 +96,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int newton_bond = force->newton_bond; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); // loop over FENE bonds diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index bff3722a44..bd8bc94c18 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -74,8 +74,7 @@ void BondFENEIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 65894efa05..4424b868eb 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -74,8 +74,7 @@ void BondHarmonicIntel::compute(int eflag, int vflag, IntelBuffers *buffers, const ForceConst &fc) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); if (evflag) { if (vflag && !eflag) { diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index b34f71e888..c7e4444cce 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -53,8 +53,7 @@ void BondHarmonicShift::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index a58df70878..5b396f5d72 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -53,8 +53,7 @@ void BondHarmonicShiftCut::compute(int eflag, int vflag) double rsq,r,dr,rk; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index 1f9bcaa320..fdd73c20b0 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -40,10 +40,7 @@ BondClass2OMP::BondClass2OMP(class LAMMPS *lmp) void BondClass2OMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index d002d454dd..a8eec11760 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -41,10 +41,7 @@ BondFENEExpandOMP::BondFENEExpandOMP(class LAMMPS *lmp) void BondFENEExpandOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index ba958e1d6f..be7dcd4b49 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -41,10 +41,7 @@ BondFENEOMP::BondFENEOMP(class LAMMPS *lmp) void BondFENEOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index bcfde436d5..8f0926c0e9 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -39,10 +39,7 @@ BondGromosOMP::BondGromosOMP(class LAMMPS *lmp) void BondGromosOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index 46a93cbbdd..a3bb69c53c 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicOMP::BondHarmonicOMP(class LAMMPS *lmp) void BondHarmonicOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 5f39bb1b64..5c16e27a32 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicShiftCutOMP::BondHarmonicShiftCutOMP(class LAMMPS *lmp) void BondHarmonicShiftCutOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index 8c260bfc9b..39e957c137 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -39,10 +39,7 @@ BondHarmonicShiftOMP::BondHarmonicShiftOMP(class LAMMPS *lmp) void BondHarmonicShiftOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index 0c3cded71a..c0203de0d6 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -39,10 +39,7 @@ BondMorseOMP::BondMorseOMP(class LAMMPS *lmp) void BondMorseOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index cdc70eac8d..8fa3daf8ab 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -39,10 +39,7 @@ BondNonlinearOMP::BondNonlinearOMP(class LAMMPS *lmp) void BondNonlinearOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index b2b1696bb4..fd0ccaf79d 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -40,10 +40,7 @@ BondQuarticOMP::BondQuarticOMP(class LAMMPS *lmp) void BondQuarticOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); // insure pair->ev_tally() will use 1-4 virial contribution diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index 71dc237496..1616988385 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -39,10 +39,7 @@ BondTableOMP::BondTableOMP(class LAMMPS *lmp) void BondTableOMP::compute(int eflag, int vflag) { - - if (eflag || vflag) { - ev_setup(eflag,vflag); - } else evflag = 0; + ev_init(eflag,vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 1c464ff895..ee1ebcdd61 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -54,8 +54,7 @@ void BondMM3::compute(int eflag, int vflag) double rsq,r,dr,dr2,de_bond,K3,K4; ebond = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; diff --git a/src/bond.h b/src/bond.h index 9c353a1a6d..1082748403 100644 --- a/src/bond.h +++ b/src/bond.h @@ -65,6 +65,10 @@ class Bond : protected Pointers { int maxeatom,maxvatom; void ev_setup(int, int, int alloc = 1); + void ev_init(int eflag, int vflag, int alloc = 1) { + if (eflag||vflag) ev_setup(eflag, vflag, alloc); + else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + } void ev_tally(int, int, int, int, double, double, double, double, double); }; diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 4e5a26f731..65609b4b6e 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -103,8 +103,7 @@ void BondHybrid::compute(int eflag, int vflag) // set neighbor->bondlist to sub-style bondlist before call // accumulate sub-style global/peratom energy/virial in hybrid - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; + ev_init(eflag,vflag); for (m = 0; m < nstyles; m++) { neighbor->nbondlist = nbondlist[m]; diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 9fcf300b21..0847cf9e6b 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -45,8 +45,7 @@ BondZero::~BondZero() void BondZero::compute(int eflag, int vflag) { - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = 0; + ev_init(eflag,vflag); } /* ---------------------------------------------------------------------- */