From 35035189e628a7e6ebc71ce73b5852fe6781663c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 16:36:06 -0500 Subject: [PATCH] Replace a few more 2s with VIRIAL_FDOTR --- src/KOKKOS/dihedral_charmm_kokkos.cpp | 2 +- src/MOLECULE/bond_quartic.cpp | 2 +- src/MOLECULE/dihedral_charmm.cpp | 2 +- src/MOLECULE/dihedral_charmmfsw.cpp | 2 +- src/USER-INTEL/dihedral_charmm_intel.cpp | 2 +- src/USER-MOFFF/angle_cosine_buck6d.cpp | 2 +- src/USER-OMP/bond_quartic_omp.cpp | 2 +- src/USER-OMP/dihedral_charmm_omp.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 86539bc090..d1e8735c8a 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -76,7 +76,7 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; // reallocate per-atom arrays if necessary diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 20269a0966..c7151c3aca 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -63,7 +63,7 @@ void BondQuartic::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **cutsq = force->pair->cutsq; diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index c3d94976ac..cc60dbec2b 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -79,7 +79,7 @@ void DihedralCharmm::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 1f86014933..1164e93f18 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -82,7 +82,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index fb9e8781b1..d84658c797 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -91,7 +91,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag, // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; if (evflag) { diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index 3ab7327325..277ee8830b 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -72,7 +72,7 @@ void AngleCosineBuck6d::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-3 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index 73fa0614d8..1f39a7cee1 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -45,7 +45,7 @@ void BondQuarticOMP::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; const int nall = atom->nlocal + atom->nghost; diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index 6b399be09d..c75378a8be 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -49,7 +49,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; const int nall = atom->nlocal + atom->nghost;