Commit 42531389 authored by DallasTrinkle's avatar DallasTrinkle
Browse files

Cleanup of style (removing all tabs, shortened long lines).

parent f7230006

src/USER-MISC/pair_meam_spline.cpp

+100 −97
Original line number Diff line number Diff line
@@ -460,7 +460,7 @@ void PairMEAMSpline::read_file(const char* filename) 
    char line[MAXLINE];

    fgets(line, MAXLINE, fp);

    

    // Second line holds potential type (currently just "meam/spline") in new potential format.

    // Second line holds potential type ("meam/spline") in new potential format.

    bool isNewFormat;

    long loc = ftell(fp);

    fgets(line, MAXLINE, fp);
@@ -486,7 +486,7 @@ void PairMEAMSpline::read_file(const char* filename) 
      }

    } else {

      isNewFormat = false;

      nelements = 1; // old format only handles one species anyway; this is for backwards compatibility

      nelements = 1; // old format only handles one species; (backwards compatibility)

      elements = new char*[1];

      elements[0] = new char[1];

      strcpy(elements[0], "");
@@ -607,7 +607,8 @@ double PairMEAMSpline::init_one(int i, int j) 


/* ---------------------------------------------------------------------- */



int PairMEAMSpline::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)

int PairMEAMSpline::pack_forward_comm(int n, int *list, double *buf,

				      int pbc_flag, int *pbc)

{

  int* list_iter = list;

  int* list_iter_end = list + n;
@@ -646,7 +647,8 @@ double PairMEAMSpline::memory_usage() 




/// Parses the spline knots from a text file.

void PairMEAMSpline::SplineFunction::parse(FILE* fp, Error* error, bool isNewFormat)

void PairMEAMSpline::SplineFunction::parse(FILE* fp, Error* error,

					   bool isNewFormat)

{

  char line[MAXLINE];
@@ -761,7 +763,8 @@ void PairMEAMSpline::SplineFunction::communicate(MPI_Comm& world, int me) 
/// Writes a Gnuplot script that plots the spline function.

///

/// This function is for debugging only!

void PairMEAMSpline::SplineFunction::writeGnuplot(const char* filename, const char* title) const

void PairMEAMSpline::SplineFunction::writeGnuplot(const char* filename,

						  const char* title) const

{

  FILE* fp = fopen(filename, "w");

  fprintf(fp, "#!/usr/bin/env gnuplot\n");

src/USER-MISC/pair_meam_spline.h

+85 −75
Original line number Diff line number Diff line
@@ -28,10 +28,12 @@ PairStyle(meam/spline,PairMEAMSpline) 


namespace LAMMPS_NS {



/// Set this to 1 if you intend to use MEAM potentials with non-uniform spline knots.

/// Set this to 0 if you intend to use only MEAM potentials with spline knots on a uniform grid.

///

/// With SUPPORT_NON_GRID_SPLINES == 0, the code runs about 50% faster.

// Set this to 1 if you intend to use MEAM potentials with

//   non-uniform spline knots.

// Set this to 0 if you intend to use only MEAM potentials with

//   spline knots on a uniform grid.

//

// With SUPPORT_NON_GRID_SPLINES == 0, the code runs about 50% faster.



#define SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES 0
@@ -133,14 +135,16 @@ protected: 
        // Do spline interpolation.

        double a = (Xs[khi] - x)/h;

        double b = 1.0 - a; // = (x - X[klo])/h

	return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0;

        return a * Y[klo] + b * Y[khi] +

	  ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0;

#else

	// For a spline with grid points, we can directly calculate the interval X is in.

        // For a spline with regular grid, we directly calculate the interval X is in.

        int klo = (int)(x / h);

        int khi = klo + 1;

        double a = Xs[khi] - x;

        double b = h - a;

	return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);

        return Y[khi] - a * Ydelta[klo] +

	  ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);

#endif

      }

    }
@@ -171,16 +175,22 @@ protected: 
        // Do spline interpolation.

        double a = (Xs[khi] - x)/h;

        double b = 1.0 - a; // = (x - X[klo])/h

	deriv = (Y[khi] - Y[klo]) / h + ((3.0*b*b - 1.0) * Y2[khi] - (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0;

	return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi]) * (h*h) / 6.0;

        deriv = (Y[khi] - Y[klo]) / h +

	  ((3.0*b*b - 1.0) * Y2[khi] -

	   (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0;

        return a * Y[klo] + b * Y[khi] +

	  ((a*a*a - a) * Y2[klo] +

	   (b*b*b - b) * Y2[khi]) * (h*h) / 6.0;

#else

	// For a spline with grid points, we can directly calculate the interval X is in.

        // For a spline with regular grid, we directly calculate the interval X is in.

        int klo = (int)(x / h);

        int khi = klo + 1;

        double a = Xs[khi] - x;

        double b = h - a;

	deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi] - (3.0*a*a - hsq) * Y2[klo]);

	return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);

        deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi]

			       - (3.0*a*a - hsq) * Y2[klo]);

        return Y[khi] - a * Ydelta[klo] +

	  ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);

#endif

      }

    }

src/USER-OMP/pair_meam_spline_omp.cpp

+9 −20
Original line number Diff line number Diff line
@@ -140,7 +140,6 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) 


        nextTwoBodyInfo->tag = j;

        nextTwoBodyInfo->r = rij;

        // nextTwoBodyInfo->f = f.eval(rij, nextTwoBodyInfo->fprime);

        nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime);

        nextTwoBodyInfo->del[0] = jdelx / rij;

        nextTwoBodyInfo->del[1] = jdely / rij;
@@ -152,12 +151,9 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) 
                              nextTwoBodyInfo->del[1]*bondk.del[1] +

                              nextTwoBodyInfo->del[2]*bondk.del[2]);

          partial_sum += bondk.f * gs[ij_to_potl(j,bondk.tag)].eval(cos_theta);

          // double cos_theta = (nextTwoBodyInfo->del[0]*bondk.del[0] + nextTwoBodyInfo->del[1]*bondk.del[1] + nextTwoBodyInfo->del[2]*bondk.del[2]);

          // partial_sum += bondk.f * g.eval(cos_theta);

        }



        rho_value += nextTwoBodyInfo->f * partial_sum;

        // rho_value += rho.eval(rij);

        rho_value += rhos[i_to_potl(j)].eval(rij);



        numBonds++;
@@ -167,7 +163,6 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) 


    // Compute embedding energy and its derivative.

    double Uprime_i;

    // double embeddingEnergy = U.eval(rho_value, Uprime_i) - zero_atom_energy;

    double embeddingEnergy = Us[i_to_potl(i)].eval(rho_value, Uprime_i)

      - zero_atom_energies[i_to_potl(i)];

    Uprime_thr[i] = Uprime_i;
@@ -195,7 +190,6 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) 
                                  + bondj.del[1]*bondk->del[1]

                                  + bondj.del[2]*bondk->del[2]);

        double g_prime;

        // double g_value = g.eval(cos_theta, g_prime);

        double g_value = gs[ij_to_potl(j,bondk->tag)].eval(cos_theta, g_prime);

        const double f_rik_prime = bondk->fprime;

        const double f_rik = bondk->f;
@@ -301,16 +295,11 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr) 
      if(rij_sq < cutforcesq) {

        double rij = sqrt(rij_sq);



        // double rho_prime;

        // rho.eval(rij, rho_prime);

        // double fpair = rho_prime * (Uprime_values[i] + Uprime_values[j]);

        double rho_prime_i,rho_prime_j;

        rhos[i_to_potl(i)].eval(rij,rho_prime_i);

        rhos[i_to_potl(j)].eval(rij,rho_prime_j);

        double fpair = rho_prime_j * Uprime_values[i] + rho_prime_i*Uprime_values[j];

        

        // double pair_pot_deriv;

        // double pair_pot = phi.eval(rij, pair_pot_deriv);

        double pair_pot_deriv;

        double pair_pot = phis[ij_to_potl(i,j)].eval(rij, pair_pot_deriv);

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