From 2e0ae2c810bbd4e0dc69450b15af1e8ba17d9983 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 4 Jan 2021 23:03:56 -0500 Subject: [PATCH] whitespace --- src/MANYBODY/pair_tersoff.cpp | 4 ++-- src/MANYBODY/pair_tersoff.h | 4 ++-- src/MANYBODY/pair_tersoff_mod.h | 2 +- src/USER-OMP/pair_tersoff_mod_c_omp.cpp | 6 +++--- src/USER-OMP/pair_tersoff_mod_omp.cpp | 4 ++-- src/USER-OMP/pair_tersoff_omp.cpp | 4 ++-- 6 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 5d4930b326..66bb09721c 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -206,7 +206,7 @@ void PairTersoff::compute(int eflag, int vflag) delr1[2] = x[j][2] - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (shift_flag) + if (shift_flag) rsq1 += shift*shift + 2*sqrt(rsq1)*shift; if (rsq1 >= params[iparam_ij].cutsq) continue; @@ -230,7 +230,7 @@ void PairTersoff::compute(int eflag, int vflag) delr2[2] = x[k][2] - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (shift_flag) + if (shift_flag) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 >= params[iparam_ijk].cutsq) continue; diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index db891027eb..0e250b585c 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -66,7 +66,7 @@ class PairTersoff : public Pair { int maxshort; // size of short neighbor list array int *neighshort; // short neighbor list array - int shift_flag; // flag to turn on/off shift + int shift_flag; // flag to turn on/off shift double shift; // negative change in equilibrium bond length virtual void allocate(); @@ -86,7 +86,7 @@ class PairTersoff : public Pair { virtual double ters_bij(double, Param *); virtual double ters_bij_d(double, Param *); - virtual void ters_zetaterm_d(double, double *, double, double, + virtual void ters_zetaterm_d(double, double *, double, double, double *, double, double, double *, double *, double *, Param *); void costheta_d(double *, double, double *, double, diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 7b5a32fbd1..82631727cf 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -41,7 +41,7 @@ class PairTersoffMOD : public PairTersoff { double ters_fc_d(double, Param *); double ters_bij(double, Param *); double ters_bij_d(double, Param *); - void ters_zetaterm_d(double, double *, double, double, + void ters_zetaterm_d(double, double *, double, double, double *, double, double, double *, double *, double *, Param *); diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 33b5b0949a..946bef8489 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -181,7 +181,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr) delr1[2] = x[j].z - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (shift_flag) + if (shift_flag) rsq1 += shift*shift + 2*sqrt(rsq1)*shift; if (rsq1 > params[iparam_ij].cutsq) continue; @@ -206,7 +206,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr) delr2[2] = x[k].z - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (shift_flag) + if (shift_flag) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 > params[iparam_ijk].cutsq) continue; @@ -220,7 +220,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr) // pairwise force due to zeta force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl); - + fpair = fforce*r1inv; fxtmp += delr1[0]*fpair; diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 6fbaf6e506..575e95b29e 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -183,7 +183,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr) delr1[2] = x[j].z - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (shift_flag) + if (shift_flag) rsq1 += shift*shift + 2*sqrt(rsq1)*shift; if (rsq1 > params[iparam_ij].cutsq) continue; @@ -208,7 +208,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr) delr2[2] = x[k].z - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (shift_flag) + if (shift_flag) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 > params[iparam_ijk].cutsq) continue; diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index 3cc9baaef6..cd46f7a393 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -191,7 +191,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr) delr1[2] = x[j].z - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (shift_flag) + if (shift_flag) rsq1 += shift*shift + 2*sqrt(rsq1)*shift; if (rsq1 >= params[iparam_ij].cutsq) continue; @@ -215,7 +215,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr) delr2[2] = x[k].z - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (shift_flag) + if (shift_flag) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 >= params[iparam_ijk].cutsq) continue;