Commit db3de8a3 authored by Andrew Schultz's avatar Andrew Schultz
Browse files

rename Pair::single to single2nd

parent 053ac654

src/USER-HMA/compute_hma.cpp

+1 −1
Original line number Diff line number Diff line
@@ -318,7 +318,7 @@ void ComputeHMA::compute_vector() 
          if (rsq < cutsq[itype][jtype]) {

            double* jdr = deltaR[j];

            double fforce, d2u[6];

            force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);

            force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);

            int m = 0;

            for (int k=0; k<3; k++) {

              double a = fac;

src/pair.h

+1 −1
Original line number Diff line number Diff line
@@ -149,7 +149,7 @@ class Pair : protected Pointers { 


  void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);



  virtual double single2(int, int, int, int,

  virtual double single2nd(int, int, int, int,

                        double, double[3], double, double,

                        double& fforce, double d2u[6]) {

    fforce = 0.0;

src/pair_lj_smooth_linear.cpp

+1 −1
Original line number Diff line number Diff line
@@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, 
  return factor_lj*philj;

}



double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq,

double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq,

                         double delr[3], double factor_coul, double factor_lj,

                         double &fforce, double d2u[6])

{

src/pair_lj_smooth_linear.h

+1 −1
Original line number Diff line number Diff line
@@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { 
  void write_restart_settings(FILE *);

  void read_restart_settings(FILE *);

  double single(int, int, int, int, double, double, double, double &);

  double single2(int, int, int, int, double, double[3], double, double, double&, double[6]);

  double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]);



 protected:

  double cut_global;

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