use ev_init for impropers

src/CLASS2/improper_class2.cpp

@@ -90,8 +90,7 @@ void ImproperClass2::compute(int eflag, int vflag)
   double fabcd[4][3];
 
   eimproper = 0.0;
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   for (i = 0; i < 3; i++)
     for (j = 0; j < 4; j++)

src/KOKKOS/improper_class2_kokkos.cpp

@@ -71,8 +71,7 @@ void ImproperClass2Kokkos<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/improper_harmonic_kokkos.cpp

@@ -71,8 +71,7 @@ void ImproperHarmonicKokkos<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/improper_cvff.cpp

@@ -61,8 +61,7 @@ void ImproperCvff::compute(int eflag, int vflag)
   double a33,a12,a13,a23,sx2,sy2,sz2;
 
   eimproper = 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/improper_harmonic.cpp

@@ -61,8 +61,7 @@ void ImproperHarmonic::compute(int eflag, int vflag)
   double sx2,sy2,sz2;
 
   eimproper = 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/improper_umbrella.cpp

@@ -65,8 +65,7 @@ void ImproperUmbrella::compute(int eflag, int vflag)
   double ax,ay,az,ra2,rh2,ra,rh,rar,rhr,arx,ary,arz,hrx,hry,hrz;
 
   eimproper = 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/improper_cvff_intel.cpp

@@ -83,8 +83,7 @@ void ImproperCvffIntel::compute(int eflag, int vflag,
                                     IntelBuffers<flt_t,acc_t> *buffers,
                                     const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   if (evflag) {
     if (vflag && !eflag) {

src/USER-INTEL/improper_harmonic_intel.cpp

@@ -84,8 +84,7 @@ void ImproperHarmonicIntel::compute(int eflag, int vflag,
                                     IntelBuffers<flt_t,acc_t> *buffers,
                                     const ForceConst<flt_t> &fc)
 {
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   if (evflag) {
     if (vflag && !eflag) {

src/USER-MISC/improper_cossq.cpp

@@ -63,8 +63,7 @@ void ImproperCossq::compute(int eflag, int vflag)
 
 
    eimproper = 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/improper_distance.cpp

@@ -67,8 +67,7 @@ void ImproperDistance::compute(int eflag, int vflag)
   double domega,a;
 
   eimproper = 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/improper_fourier.cpp

@@ -59,8 +59,7 @@ void ImproperFourier::compute(int eflag, int vflag)
   int i1,i2,i3,i4,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
 
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   int **improperlist = neighbor->improperlist;

src/USER-MISC/improper_ring.cpp

@@ -95,8 +95,7 @@ void ImproperRing::compute(int eflag, int vflag)
    double   cjiji, ckjji, ckjkj, fix, fiy, fiz, fjx, fjy, fjz, fkx, fky, fkz;
 
    eimproper = 0.0;
-   if (eflag || vflag) ev_setup(eflag,vflag);
+   ev_init(eflag,vflag);
-   else evflag = 0;
 
    /* References to simulation data. */
    double **x = atom->x;

src/USER-MOFFF/improper_inversion_harmonic.cpp

@@ -66,8 +66,7 @@ void ImproperInversionHarmonic::compute(int eflag, int vflag)
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
   double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3;
 
-  if (eflag || vflag) ev_setup(eflag,vflag);
+  ev_init(eflag,vflag);
-  else evflag = 0;
 
   double **x = atom->x;
   int **improperlist = neighbor->improperlist;

src/USER-OMP/improper_class2_omp.cpp

@@ -43,10 +43,7 @@ ImproperClass2OMP::ImproperClass2OMP(class LAMMPS *lmp)
 
 void ImproperClass2OMP::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/improper_cossq_omp.cpp

@@ -43,10 +43,7 @@ ImproperCossqOMP::ImproperCossqOMP(class LAMMPS *lmp)
 
 void ImproperCossqOMP::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/improper_cvff_omp.cpp

@@ -43,10 +43,7 @@ ImproperCvffOMP::ImproperCvffOMP(class LAMMPS *lmp)
 
 void ImproperCvffOMP::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/improper_fourier_omp.cpp

@@ -43,10 +43,7 @@ ImproperFourierOMP::ImproperFourierOMP(class LAMMPS *lmp)
 
 void ImproperFourierOMP::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/improper_harmonic_omp.cpp

@@ -43,10 +43,7 @@ ImproperHarmonicOMP::ImproperHarmonicOMP(class LAMMPS *lmp)
 
 void ImproperHarmonicOMP::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/improper_ring_omp.cpp

@@ -45,10 +45,7 @@ ImproperRingOMP::ImproperRingOMP(class LAMMPS *lmp)
 
 void ImproperRingOMP::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/improper_umbrella_omp.cpp

@@ -43,10 +43,7 @@ ImproperUmbrellaOMP::ImproperUmbrellaOMP(class LAMMPS *lmp)
 
 void ImproperUmbrellaOMP::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-YAFF/improper_distharm.cpp

@@ -67,8 +67,7 @@ void ImproperDistHarm::compute(int eflag, int vflag)
   double domega,a;
 
   eimproper = 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-YAFF/improper_sqdistharm.cpp

@@ -67,8 +67,7 @@ void ImproperSQDistHarm::compute(int eflag, int vflag)
   double domega,a;
 
   eimproper = 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/improper.h

@@ -57,6 +57,10 @@ class Improper : 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/improper_hybrid.cpp

@@ -104,8 +104,7 @@ void ImproperHybrid::compute(int eflag, int vflag)
   // set neighbor->improperlist to sub-style improperlist 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->nimproperlist = nimproperlist[m];

src/improper_zero.cpp

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