use ev_init for dihedrals

src/CLASS2/dihedral_class2.cpp

@@ -118,8 +118,7 @@ void DihedralClass2::compute(int eflag, int vflag)
   double fabcd[4][3];
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/KOKKOS/dihedral_charmm_kokkos.cpp

@@ -69,8 +69,7 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
 
-  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  ev_init(eflag,vflag,0);
-  else evflag = 0;
 
   // insure pair->ev_tally() will use 1-4 virial contribution
 

src/KOKKOS/dihedral_class2_kokkos.cpp

@@ -69,8 +69,7 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
 
-  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  ev_init(eflag,vflag,0);
-  else evflag = 0;
 
   // reallocate per-atom arrays if necessary
 

src/KOKKOS/dihedral_opls_kokkos.cpp

@@ -69,8 +69,7 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
 
-  if (eflag || vflag) ev_setup(eflag,vflag,0);
+  ev_init(eflag,vflag,0);
-  else evflag = 0;
 
   // reallocate per-atom arrays if necessary
 

src/MOLECULE/dihedral_charmm.cpp

@@ -76,8 +76,7 @@ void DihedralCharmm::compute(int eflag, int vflag)
   double forcecoul,forcelj,fpair,ecoul,evdwl;
 
   edihedral = evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   // insure pair->ev_tally() will use 1-4 virial contribution
 

src/MOLECULE/dihedral_charmmfsw.cpp

@@ -79,8 +79,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag)
   double forcecoul,forcelj,fpair,ecoul,evdwl;
 
   edihedral = evdwl = ecoul = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   // insure pair->ev_tally() will use 1-4 virial contribution
 

src/MOLECULE/dihedral_harmonic.cpp

@@ -67,8 +67,7 @@ void DihedralHarmonic::compute(int eflag, int vflag)
   double c,s,p,sx2,sy2,sz2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/MOLECULE/dihedral_helix.cpp

@@ -67,8 +67,7 @@ void DihedralHelix::compute(int eflag, int vflag)
   double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/MOLECULE/dihedral_multi_harmonic.cpp

@@ -64,8 +64,7 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag)
   double s2,sin2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/MOLECULE/dihedral_opls.cpp

@@ -67,8 +67,7 @@ void DihedralOPLS::compute(int eflag, int vflag)
   double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-INTEL/dihedral_charmm_intel.cpp

@@ -84,9 +84,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag,
                                   IntelBuffers<flt_t,acc_t> *buffers,
                                   const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) {
+  ev_init(eflag,vflag);
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   // insure pair->ev_tally() will use 1-4 virial contribution
 

src/USER-INTEL/dihedral_fourier_intel.cpp

@@ -73,9 +73,7 @@ void DihedralFourierIntel::compute(int eflag, int vflag,
                                    IntelBuffers<flt_t,acc_t> *buffers,
                                    const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) {
+  ev_init(eflag,vflag);
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   if (evflag) {
     if (vflag && !eflag) {

src/USER-INTEL/dihedral_harmonic_intel.cpp

@@ -73,9 +73,7 @@ void DihedralHarmonicIntel::compute(int eflag, int vflag,
                                   IntelBuffers<flt_t,acc_t> *buffers,
                                   const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) {
+  ev_init(eflag,vflag);
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   if (evflag) {
     if (vflag && !eflag) {

src/USER-INTEL/dihedral_opls_intel.cpp

@@ -77,9 +77,7 @@ void DihedralOPLSIntel::compute(int eflag, int vflag,
                                   IntelBuffers<flt_t,acc_t> *buffers,
                                   const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) {
+  ev_init(eflag,vflag);
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   if (evflag) {
     if (vflag && !eflag) {

src/USER-MISC/dihedral_cosine_shift_exp.cpp

@@ -68,8 +68,7 @@ void DihedralCosineShiftExp::compute(int eflag, int vflag)
   double cccpsss,cssmscc,exp2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-MISC/dihedral_fourier.cpp

@@ -79,8 +79,7 @@ void DihedralFourier::compute(int eflag, int vflag)
   double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz;
   double c,s,p_,sx2,sy2,sz2;
 
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-MISC/dihedral_nharmonic.cpp

@@ -66,8 +66,7 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
   double s2,sin2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-MISC/dihedral_quadratic.cpp

@@ -65,8 +65,7 @@ void DihedralQuadratic::compute(int eflag, int vflag)
   double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2;
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-MISC/dihedral_spherical.cpp

@@ -213,8 +213,7 @@ void DihedralSpherical::compute(int eflag, int vflag)
   //    perp34on23[d] = v34[d] - proj34on23[d]
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
 
   for (n = 0; n < ndihedrallist; n++) {

src/USER-MISC/dihedral_table.cpp

@@ -549,8 +549,7 @@ void DihedralTable::compute(int eflag, int vflag)
 
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
 
   for (n = 0; n < ndihedrallist; n++) {

src/USER-MISC/dihedral_table_cut.cpp

@@ -472,8 +472,7 @@ void DihedralTableCut::compute(int eflag, int vflag)
   double fabcd[4][3];
 
   edihedral = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   double **f = atom->f;

src/USER-OMP/dihedral_charmm_omp.cpp

@@ -45,10 +45,7 @@ DihedralCharmmOMP::DihedralCharmmOMP(class LAMMPS *lmp)
 
 void DihedralCharmmOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   // insure pair->ev_tally() will use 1-4 virial contribution
 

src/USER-OMP/dihedral_class2_omp.cpp

@@ -43,10 +43,7 @@ DihedralClass2OMP::DihedralClass2OMP(class LAMMPS *lmp)
 
 void DihedralClass2OMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp

@@ -43,10 +43,7 @@ DihedralCosineShiftExpOMP::DihedralCosineShiftExpOMP(class LAMMPS *lmp)
 
 void DihedralCosineShiftExpOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_fourier_omp.cpp

@@ -44,10 +44,7 @@ DihedralFourierOMP::DihedralFourierOMP(class LAMMPS *lmp)
 
 void DihedralFourierOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_harmonic_omp.cpp

@@ -43,10 +43,7 @@ DihedralHarmonicOMP::DihedralHarmonicOMP(class LAMMPS *lmp)
 
 void DihedralHarmonicOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_helix_omp.cpp

@@ -46,10 +46,7 @@ DihedralHelixOMP::DihedralHelixOMP(class LAMMPS *lmp)
 
 void DihedralHelixOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_multi_harmonic_omp.cpp

@@ -43,10 +43,7 @@ DihedralMultiHarmonicOMP::DihedralMultiHarmonicOMP(class LAMMPS *lmp)
 
 void DihedralMultiHarmonicOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_nharmonic_omp.cpp

@@ -43,10 +43,7 @@ DihedralNHarmonicOMP::DihedralNHarmonicOMP(class LAMMPS *lmp)
 
 void DihedralNHarmonicOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_opls_omp.cpp

@@ -44,10 +44,7 @@ DihedralOPLSOMP::DihedralOPLSOMP(class LAMMPS *lmp)
 
 void DihedralOPLSOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_quadratic_omp.cpp

@@ -44,10 +44,7 @@ DihedralQuadraticOMP::DihedralQuadraticOMP(class LAMMPS *lmp)
 
 void DihedralQuadraticOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/USER-OMP/dihedral_table_omp.cpp

@@ -111,10 +111,7 @@ DihedralTableOMP::DihedralTableOMP(class LAMMPS *lmp)
 
 void DihedralTableOMP::compute(int eflag, int vflag)
 {
-
+  ev_init(eflag,vflag);
-  if (eflag || vflag) {
-    ev_setup(eflag,vflag);
-  } else evflag = 0;
 
   const int nall = atom->nlocal + atom->nghost;
   const int nthreads = comm->nthreads;

src/dihedral.h

@@ -57,6 +57,10 @@ class Dihedral : 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, int, int, double,
                 double *, double *, double *, double, double, double,
                 double, double, double, double, double, double);

src/dihedral_hybrid.cpp

@@ -104,8 +104,7 @@ void DihedralHybrid::compute(int eflag, int vflag)
   // set neighbor->dihedrallist to sub-style dihedrallist before call
   // accumulate sub-style global/peratom energy/virial in hybrid
 
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
 
   for (m = 0; m < nstyles; m++) {
     neighbor->ndihedrallist = ndihedrallist[m];

src/dihedral_zero.cpp

@@ -44,8 +44,7 @@ DihedralZero::~DihedralZero()
 
 void DihedralZero::compute(int eflag, int vflag)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */