change flag name in pair.h: cntratmstressflag -> centroidstressflag

src/CLASS2/pair_lj_class2.cpp

@@ -35,7 +35,7 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
 {
   respa_enable = 1;
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/CLASS2/pair_lj_class2_coul_cut.cpp

@@ -33,7 +33,7 @@ using namespace MathConst;
 PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/PYTHON/pair_python.cpp

@@ -40,7 +40,7 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) {
   one_coeff = 1;
   reinitflag = 0;
   cut_global = 0.0;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 
   py_potential = NULL;
   skip_types = NULL;

src/USER-FEP/pair_coul_cut_soft.cpp

@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairCoulCutSoft::PairCoulCutSoft(LAMMPS *lmp) : Pair(lmp) {
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp

@@ -33,7 +33,7 @@ using namespace MathConst;
 PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/pair_lj_class2_soft.cpp

@@ -32,7 +32,7 @@ using namespace MathConst;
 PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp

@@ -37,7 +37,7 @@ using namespace MathConst;
 PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-FEP/pair_lj_cut_soft.cpp

@@ -43,7 +43,7 @@ PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp)
   respa_enable = 1;
   writedata = 1;
   allocated = 0;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-OMP/thr_omp.cpp

@@ -82,7 +82,7 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom,
       if (nall > 0)
         memset(&(thr->vatom_pair[0][0]),0,nall*6*sizeof(double));
     }
-    // check cvatom_pair, because can't access cntratmstressflag
+    // check cvatom_pair, because can't access centroidstressflag
     if ((vflag & 8) && cvatom) {
       thr->cvatom_pair = cvatom + tid*nall;
       if (nall > 0)
@@ -243,7 +243,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
       if (vflag & 12) {
         data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
       }
-      // check cvatom_pair, because can't access cntratmstressflag
+      // check cvatom_pair, because can't access centroidstressflag
       if ((vflag & 8) && thr->cvatom_pair) {
         data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid);
       }
@@ -394,7 +394,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
       if (vflag & 12) {
         data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid);
       }
-      // check cvatom_pair, because can't access cntratmstressflag
+      // check cvatom_pair, because can't access centroidstressflag
       if ((vflag & 8) && thr->cvatom_pair) {
         data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid);
       }

src/compute_centroid_stress_atom.cpp

@@ -126,7 +126,7 @@ void ComputeCentroidStressAtom::init()
 
   // check if pair styles support centroid atom stress
   if (pairflag && force->pair)
-    if (force->pair->cntratmstressflag & 4)
+    if (force->pair->centroidstressflag & 4)
       error->all(FLERR, "Pair style does not support compute centroid/stress/atom");
 }
 
@@ -178,7 +178,7 @@ void ComputeCentroidStressAtom::compute_peratom()
   // per-atom virial and per-atom centroid virial are the same for pairwise
   // many-body pair styles not yet implemented
   if (pairflag && force->pair) {
-    if (force->pair->cntratmstressflag & 2) {
+    if (force->pair->centroidstressflag & 2) {
       double **cvatom = force->pair->cvatom;
       for (i = 0; i < npair; i++)
         for (j = 0; j < 9; j++)

src/pair.cpp

@@ -72,7 +72,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
 
   ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
   reinitflag = 1;
-  cntratmstressflag = 4;
+  centroidstressflag = 4;
 
   // pair_modify settings
 
@@ -786,13 +786,13 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
   vflag_atom = vflag & 4;
 
   if (vflag & 8) {
-    if (cntratmstressflag & 2) {
+    if (centroidstressflag & 2) {
       cvflag_atom = 1;
     } else {
       vflag_atom = 1;
     }
     // extra check, because both bits might be set
-    if (cntratmstressflag & 1) vflag_atom = 1;
+    if (centroidstressflag & 1) vflag_atom = 1;
   }
 
   vflag_either = vflag_global || vflag_atom;

src/pair.h

@@ -66,7 +66,7 @@ class Pair : protected Pointers {
   int spinflag;                  // 1 if compatible with spin solver
   int reinitflag;                // 1 if compatible with fix adapt and alike
 
-  int cntratmstressflag;         // compatibility with centroid atomic stress
+  int centroidstressflag;        // compatibility with centroid atomic stress
                                  // 1 if same as pairwise atomic stress
                                  // 2 if implemented and different from pairwise
                                  // 4 if not compatible/implemented

src/pair_beck.cpp

@@ -33,7 +33,7 @@ using namespace MathSpecial;
 /* ---------------------------------------------------------------------- */
 
 PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) {
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_buck.cpp

@@ -32,7 +32,7 @@ using namespace MathConst;
 PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_buck_coul_cut.cpp

@@ -36,7 +36,7 @@ using namespace MathConst;
 PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_coul_cut.cpp

@@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_coul_dsf.cpp

@@ -44,7 +44,7 @@ using namespace MathConst;
 /* ---------------------------------------------------------------------- */
 
 PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp) {
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_coul_wolf.cpp

@@ -36,7 +36,7 @@ using namespace MathConst;
 PairCoulWolf::PairCoulWolf(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;        // NOTE: single() method below is not yet correct
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_hybrid.cpp

@@ -43,7 +43,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
 
   // assume pair hybrid always supports centroid atomic stress,
   // so that cflag_atom gets set when needed
-  cntratmstressflag = 2;
+  centroidstressflag = 2;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -166,7 +166,7 @@ void PairHybrid::compute(int eflag, int vflag)
     if (cvflag_atom) {
       n = atom->nlocal;
       if (force->newton_pair) n += atom->nghost;
-      if (styles[m]->cntratmstressflag & 2) {
+      if (styles[m]->centroidstressflag & 2) {
         double **cvatom_substyle = styles[m]->cvatom;
         for (i = 0; i < n; i++)
           for (j = 0; j < 9; j++)
@@ -384,7 +384,7 @@ void PairHybrid::flags()
     if (styles[m]->dispersionflag) dispersionflag = 1;
     if (styles[m]->tip4pflag) tip4pflag = 1;
     if (styles[m]->compute_flag) compute_flag = 1;
-    cntratmstressflag |= styles[m]->cntratmstressflag;
+    centroidstressflag |= styles[m]->centroidstressflag;
   }
   init_svector();
 }

src/pair_lj_cubic.cpp

@@ -33,7 +33,7 @@ using namespace PairLJCubicConstants;
 /* ---------------------------------------------------------------------- */
 
 PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) {
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_cut.cpp

@@ -41,7 +41,7 @@ PairLJCut::PairLJCut(LAMMPS *lmp) : Pair(lmp)
 {
   respa_enable = 1;
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_cut_coul_cut.cpp

@@ -33,7 +33,7 @@ using namespace MathConst;
 PairLJCutCoulCut::PairLJCutCoulCut(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_cut_coul_dsf.cpp

@@ -46,7 +46,7 @@ using namespace MathConst;
 PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_cut_coul_wolf.cpp

@@ -37,7 +37,7 @@ PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_expand.cpp

@@ -32,7 +32,7 @@ using namespace MathConst;
 PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_gromacs_coul_gromacs.cpp

@@ -34,7 +34,7 @@ using namespace LAMMPS_NS;
 PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_smooth.cpp

@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 PairLJSmooth::PairLJSmooth(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_lj_smooth_linear.cpp

@@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
 
 PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {
   single_hessian_enable = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_morse.cpp

@@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
 PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */

src/pair_ufm.cpp

@@ -36,7 +36,7 @@ using namespace LAMMPS_NS;
 PairUFM::PairUFM(LAMMPS *lmp) : Pair(lmp)
 {
   writedata = 1;
-  cntratmstressflag = 1;
+  centroidstressflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */