diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index ad4c334c49..c4d53863f7 100755 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -219,7 +219,7 @@ void PairGayBerne::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 6831f7bd20..e862633252 100755 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -207,7 +207,7 @@ void PairRESquared::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 8941239798..c77443081f 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -126,7 +126,7 @@ void PairLJClass2::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 2c91f9c0aa..f3a95ae559 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -149,7 +149,7 @@ void PairLJClass2CoulCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index dd1bfc08f0..4ef16cbca2 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -166,7 +166,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 9746752a71..db0c612aec 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -202,7 +202,7 @@ void PairColloid::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 6932620cfe..158c7de21c 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -277,7 +277,7 @@ void PairLubricate::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 734be8608e..1cc83d76c2 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -112,7 +112,7 @@ void PairYukawaColloid::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/DIPOLE/pair_dipole_cut.cpp b/src/DIPOLE/pair_dipole_cut.cpp index e1d3b9345f..5b6ddd8280 100644 --- a/src/DIPOLE/pair_dipole_cut.cpp +++ b/src/DIPOLE/pair_dipole_cut.cpp @@ -255,7 +255,7 @@ void PairDipoleCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 1df164fa94..542bbaa582 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -32,7 +32,7 @@ using namespace LAMMPS_NS; PairGranHooke::PairGranHooke(LAMMPS *lmp) : PairGranHookeHistory(lmp) { - no_virial_compute = 0; + no_virial_fdotr_compute = 0; history = 0; } @@ -192,5 +192,5 @@ void PairGranHooke::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 0ce30565dd..149fa696f0 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -46,7 +46,7 @@ using namespace LAMMPS_NS; PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; - no_virial_compute = 1; + no_virial_fdotr_compute = 1; history = 1; fix_history = NULL; diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index b4c3bd7e06..79b072e442 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -174,7 +174,7 @@ void PairBornCoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index cd65fb0c51..f8ba6a3501 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -166,7 +166,7 @@ void PairBuckCoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 1ddefad8e0..c2d01d1526 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -171,7 +171,7 @@ void PairCoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index acedafe4b2..d87d0c2ba1 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -219,7 +219,7 @@ void PairLJCharmmCoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 26c8cb8ce5..fb9617bfca 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -199,7 +199,7 @@ void PairLJCutCoulLong::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp index 1aab94395f..ee0266b28e 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp @@ -58,7 +58,7 @@ PairLJCutCoulLongTIP4P::PairLJCutCoulLongTIP4P(LAMMPS *lmp) : // TIP4P cannot compute virial as F dot r // due to find_M() finding bonded H atoms which are not near O atom - no_virial_compute = 1; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 168c9d7136..a59331430d 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -98,7 +98,7 @@ void PairAIREBO::compute(int eflag, int vflag) if (ljflag) FLJ(eflag,vflag); if (torflag) TORSION(eflag,vflag); - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 3e4d95fa60..4e26b70227 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -396,7 +396,7 @@ void PairComb::compute(int eflag, int vflag) cuo_flag = 0; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index cf6e633199..7f8cb5573c 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -299,7 +299,7 @@ void PairEAM::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 3a99d59a85..aedde6915d 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -311,7 +311,7 @@ void PairEIM::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 555a7622a4..c0661cc1a1 100755 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -193,7 +193,7 @@ void PairSW::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 579356f817..ca7b56b813 100755 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -234,7 +234,7 @@ void PairTersoff::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index d35cecc853..bd01b61043 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -302,7 +302,7 @@ void PairMEAM::compute(int eflag, int vflag) neigh_f2c(inum_half,ilist_half,numneigh_half,firstneigh_half); neigh_f2c(inum_half,ilist_half,numneigh_full,firstneigh_full); - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 9185960168..4e38939fcb 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -45,7 +45,7 @@ PairHbondDreidingLJ::PairHbondDreidingLJ(LAMMPS *lmp) : Pair(lmp) // hbond cannot compute virial as F dot r // due to using map() to find bonded H atoms which are not near donor atom - no_virial_compute = 1; + no_virial_fdotr_compute = 1; PI = 4.0*atan(1.0); diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index bf8e713a01..1ba29e8f59 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -185,7 +185,7 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index 990392fa04..785e62fd03 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -147,7 +147,7 @@ void PairLJCharmmCoulCharmmImplicit::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index d2318981f3..c2d302e882 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -341,7 +341,7 @@ void PairEAMOpt::eval() free(fast_alpha); fast_alpha = 0; free(fast_gamma); fast_gamma = 0; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } } diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index 9cf5f8477b..c6616b0c0b 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -328,7 +328,7 @@ void PairLJCharmmCoulLongOpt::eval() free(fast_alpha); fast_alpha = 0; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } #undef EWALD_F diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index ae7ac7d7af..acd6afefeb 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -188,7 +188,7 @@ void PairLJCutOpt::eval() free(fast_alpha); fast_alpha = 0; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } } diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index f7e9710433..3d1ea371c6 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -185,7 +185,7 @@ void PairMorseOpt::eval() free(fast_alpha); fast_alpha = 0; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } } diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index 6a0be34ba7..8becf3b860 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -44,7 +44,7 @@ using namespace LAMMPS_NS; PairPeriLPS::PairPeriLPS(LAMMPS *lmp) : Pair(lmp) { for (int i = 0; i < 6; i++) virial[i] = 0.0; - no_virial_compute=1; + no_virial_fdotr_compute=1; ifix_peri = -1; diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 6299884c3d..08eaee0ef0 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -45,7 +45,7 @@ using namespace LAMMPS_NS; PairPeriPMB::PairPeriPMB(LAMMPS *lmp) : Pair(lmp) { for (int i = 0; i < 6; i++) virial[i] = 0.0; - no_virial_compute=1; + no_virial_fdotr_compute=1; ifix_peri = -1; diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 7759931833..9ae259ff8c 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -49,7 +49,7 @@ PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; one_coeff = 1; - no_virial_compute = 1; + no_virial_fdotr_compute = 1; nextra = 14; pvector = new double[nextra]; diff --git a/src/USER-CD-EAM/pair_cdeam.cpp b/src/USER-CD-EAM/pair_cdeam.cpp index 5dc2ede1a1..2d0e224f1c 100644 --- a/src/USER-CD-EAM/pair_cdeam.cpp +++ b/src/USER-CD-EAM/pair_cdeam.cpp @@ -410,7 +410,7 @@ void PairCDEAM::compute(int eflag, int vflag) } } - if(vflag_fdotr) virial_compute(); + if(vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-CG-CMM/pair_cmm_common.h b/src/USER-CG-CMM/pair_cmm_common.h index 43132abac1..1b4fe1eb44 100644 --- a/src/USER-CG-CMM/pair_cmm_common.h +++ b/src/USER-CG-CMM/pair_cmm_common.h @@ -304,7 +304,7 @@ namespace LAMMPS_NS { } } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 47c99d2838..85d2a1d1af 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -550,7 +550,7 @@ void PairEffCut::compute(int eflag, int vflag) } if (vflag_fdotr) { - virial_compute(); + virial_fdotr_compute(); if (flexible_pressure_flag) virial_eff_compute(); } } diff --git a/src/USER-EWALDN/pair_buck_coul.cpp b/src/USER-EWALDN/pair_buck_coul.cpp index d2f3fdf142..41a611a5a9 100644 --- a/src/USER-EWALDN/pair_buck_coul.cpp +++ b/src/USER-EWALDN/pair_buck_coul.cpp @@ -580,7 +580,7 @@ void PairBuckCoul::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EWALDN/pair_lj_coul.cpp b/src/USER-EWALDN/pair_lj_coul.cpp index 2fdc0c610d..81a15a0bda 100644 --- a/src/USER-EWALDN/pair_lj_coul.cpp +++ b/src/USER-EWALDN/pair_lj_coul.cpp @@ -582,7 +582,7 @@ void PairLJCoul::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index a340f9878e..e53c5bb2e0 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -471,7 +471,7 @@ void PairReaxC::compute(int eflag, int vflag) pvector[13] = data->my_en.e_pol; } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); // #if defined(LOG_PERFORMANCE) // if( comm->me == 0 && fix_qeq != NULL ) { diff --git a/src/pair.cpp b/src/pair.cpp index b1e095258b..f18e95dc36 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -55,7 +55,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) single_enable = 1; respa_enable = 0; one_coeff = 0; - no_virial_compute = 0; + no_virial_fdotr_compute = 0; ghostneigh = 0; nextra = 0; @@ -316,11 +316,11 @@ void Pair::ev_setup(int eflag, int vflag) } } - // if vflag_global = 2 and pair::compute() calls virial_compute() + // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute() // compute global virial via (F dot r) instead of via pairwise summation // unset other flags as appropriate - if (vflag_global == 2 && no_virial_compute == 0) { + if (vflag_global == 2 && no_virial_fdotr_compute == 0) { vflag_fdotr = 1; vflag_global = 0; if (vflag_atom == 0) vflag_either = 0; @@ -909,7 +909,7 @@ void Pair::v_tally_tensor(int i, int j, int nlocal, int newton_pair, at this point, only pairwise forces have been accumulated in atom->f ------------------------------------------------------------------------- */ -void Pair::virial_compute() +void Pair::virial_fdotr_compute() { double **x = atom->x; double **f = atom->f; diff --git a/src/pair.h b/src/pair.h index 1ce8fea1a6..8316ef1a3e 100644 --- a/src/pair.h +++ b/src/pair.h @@ -38,7 +38,7 @@ class Pair : protected Pointers { int single_enable; // 1 if single() routine exists int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call - int no_virial_compute; // 1 if does not invoke virial_compute() + int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() int ghostneigh; // 1 if pair style needs neighbors of ghosts double **cutghost; // cutoff for each ghost pair @@ -146,7 +146,7 @@ class Pair : protected Pointers { double *, double *, double *); void v_tally_tensor(int, int, int, int, double, double, double, double, double, double); - void virial_compute(); + void virial_fdotr_compute(); inline int sbmask(int j) { return j >> SBBITS & 3; diff --git a/src/pair_born.cpp b/src/pair_born.cpp index 99100d5c23..926a3194e7 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -136,7 +136,7 @@ void PairBorn::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index cc2a376114..02add61142 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -128,7 +128,7 @@ void PairBuck::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index f34956afd1..ef8631645d 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -153,7 +153,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 130b9efd2e..3660d85c29 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -120,7 +120,7 @@ void PairCoulCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index ca3d3b09af..4527919f80 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -108,7 +108,7 @@ void PairCoulDebye::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index f3db674f85..6913ffba1b 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -157,7 +157,7 @@ void PairDPD::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index 1546d22340..cab7a99fab 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -132,7 +132,7 @@ void PairDPDTstat::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index cd76d6cf8e..355a2eaa9f 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -138,7 +138,7 @@ void PairGauss::compute(int eflag, int vflag) } if (eflag_global) pvector[0] = occ; - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 5fd45a8f60..a57bf33721 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -64,19 +64,21 @@ PairHybrid::~PairHybrid() each sub-style computes own virial[6] sum sub-style virial[6] to hybrid's virial[6] for global vflag = 2: - call sub-style with adjusted vflag to prevent it calling virial_compute() - hybrid calls virial_compute() on final accumulated f + call sub-style with adjusted vflag to prevent it calling + virial_fdotr_compute() + hybrid calls virial_fdotr_compute() on final accumulated f ------------------------------------------------------------------------- */ void PairHybrid::compute(int eflag, int vflag) { int i,j,m,n; - // if no_virial_compute is set and global component of incoming vflag = 2 + // if no_virial_fdotr_compute is set and global component of + // incoming vflag = 2, then // reset vflag as if global component were 1 // necessary since one or more sub-styles cannot compute virial as F dot r - if (no_virial_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; + if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = vflag_global = @@ -84,7 +86,7 @@ void PairHybrid::compute(int eflag, int vflag) // check if global component of incoming vflag = 2 // if so, reset vflag passed to substyle as if it were 0 - // necessary so substyle will not invoke virial_compute() + // necessary so substyle will not invoke virial_fdotr_compute() int vflag_substyle; if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; @@ -116,7 +118,7 @@ void PairHybrid::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ @@ -262,7 +264,7 @@ void PairHybrid::settings(int narg, char **arg) // single_enable = 0 if any sub-style = 0 // respa_enable = 1 if any sub-style is set - // no_virial_compute = 1 if any sub-style is set + // no_virial_fdotr_compute = 1 if any sub-style is set // ghostneigh = 1 if any sub-style is set for (m = 0; m < nstyles; m++) @@ -270,7 +272,7 @@ void PairHybrid::settings(int narg, char **arg) for (m = 0; m < nstyles; m++) if (styles[m]->respa_enable) respa_enable = 1; for (m = 0; m < nstyles; m++) - if (styles[m]->no_virial_compute) no_virial_compute = 1; + if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1; for (m = 0; m < nstyles; m++) if (styles[m]->ghostneigh) ghostneigh = 1; } diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 4e20798ec8..ccdab6e751 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -138,7 +138,7 @@ void PairLJ96Cut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 24ba2dad2c..21d8cc50af 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -137,7 +137,7 @@ void PairLJCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 1ebf1e2e2e..d782d37289 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -147,7 +147,7 @@ void PairLJCutCoulCut::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index f54332a42d..1954d0d1f2 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -122,7 +122,7 @@ void PairLJCutCoulDebye::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 3b80e5771c..1f5e659da7 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -129,7 +129,7 @@ void PairLJExpand::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 5f0584b513..3b52bc36dc 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -148,7 +148,7 @@ void PairLJGromacs::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 23abf053ed..77d0138b81 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -178,7 +178,7 @@ void PairLJGromacsCoulGromacs::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index a880735fed..af85406dab 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -151,7 +151,7 @@ void PairLJSmooth::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index efe169fa9a..0817fd3fb5 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -122,7 +122,7 @@ void PairMorse::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 1d4fa8060e..758a3f041a 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -121,7 +121,7 @@ void PairSoft::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 30f1c8eb23..64e737933d 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -179,7 +179,7 @@ void PairTable::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index 65a38096fb..f2a92e72f2 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -121,7 +121,7 @@ void PairYukawa::compute(int eflag, int vflag) } } - if (vflag_fdotr) virial_compute(); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- diff --git a/src/verlet.cpp b/src/verlet.cpp index 2afa3a89ed..d23b7d738a 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -53,7 +53,7 @@ void Verlet::init() // virial_style: // 1 if computed explicitly by pair->compute via sum over pair interactions - // 2 if computed implicitly by pair->virial_compute via sum over ghost atoms + // 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts if (force->newton_pair) virial_style = 2; else virial_style = 1;