Commit f27ed871 authored by Mingjian Wen's avatar Mingjian Wen
Browse files

Uncrustify code

parent 16bb8a14

src/USER-MISC/pair_drip.cpp

+53 −62
Original line number Diff line number Diff line
@@ -442,8 +442,7 @@ if (vflag_fdotr) 
------------------------------------------------------------------------- */



double PairDRIP::calc_attractive(int const i, int const j, Param& p,

    double const rsq, double const * rvec,

    double * const fi, double * const fj)

    double const rsq, double const *rvec, double *const fi, double *const fj)

{

  double const z0 = p.z0;

  double const A = p.A;
@@ -458,6 +457,7 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, 
  double phi = -r6 * tp;



  double fpair = -HALF * (r6 * dtp + dr6 * tp);



  fi[0] += rvec[0] * fpair / r;

  fi[1] += rvec[1] * fpair / r;

  fi[2] += rvec[2] * fpair / r;
@@ -472,11 +472,10 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, 
   Repulsive part that depends on transverse distance and dihedral angle

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



double PairDRIP::calc_repulsive(int const i, int const j,

    Param& p, double const rsq, double const * rvec,

    double const * ni, V3 const * dni_dri, V3 const * dni_drnb1,

    V3 const * dni_drnb2, V3 const * dni_drnb3,

    double * const fi, double * const fj)

double PairDRIP::calc_repulsive(int const i, int const j, Param& p,

    double const rsq, double const *rvec, double const *ni,

    V3 const *dni_dri, V3 const *dni_drnb1, V3 const *dni_drnb2,

    V3 const *dni_drnb3, double *const fi, double *const fj)

{

  double **f = atom->f;

  double **x = atom->x;
@@ -548,7 +547,6 @@ double PairDRIP::calc_repulsive(int const i, int const j, 
  double phi = tp * V1 * V2;



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



    // forces due to derivatives of tap and V1

    double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;

    fi[k] += tmp;
@@ -599,7 +597,6 @@ double PairDRIP::calc_repulsive(int const i, int const j, 
  return phi;

}





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



void PairDRIP::find_nearest3neigh()
@@ -652,7 +649,6 @@ void PairDRIP::find_nearest3neigh() 
      double rcutsq = params[iparam_ij].rcutsq;



      if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {



        // find the 3 nearest neigh

        if (rsq < nb1_rsq) {

          nb3 = nb2;
@@ -679,12 +675,12 @@ void PairDRIP::find_nearest3neigh() 
    // store neighbors to be used later to compute normal

    if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {

      error->one(FLERR, "No enough neighbors to construct normal.");

    } else{

    }

    else{

      nearest3neigh[i][0] = nb1;

      nearest3neigh[i][1] = nb2;

      nearest3neigh[i][2] = nb3;

    }



  } // loop over ii

}
@@ -712,11 +708,9 @@ void PairDRIP::calc_normal(int const i, double * const normal, 
/* ---------------------------------------------------------------------- */



void PairDRIP::get_drhosqij(double const *rij, double const *ni,

    V3 const* dni_dri, V3 const* dni_drn1,

    V3 const* dni_drn2, V3 const* dni_drn3,

    double* const drhosq_dri, double* const drhosq_drj,

    double* const drhosq_drn1, double* const drhosq_drn2,

    double* const drhosq_drn3)

    V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3,

    double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1,

    double *const drhosq_drn2, double *const drhosq_drn3)

{

  int k;

  double ni_dot_rij = 0;
@@ -745,8 +739,7 @@ void PairDRIP::get_drhosqij(double const* rij, double const* ni, 
------------------------------------------------------------------------- */



double PairDRIP::td(double C0, double C2, double C4, double delta,

    double const* const rvec, double r,

    const double* const n,

    double const *const rvec, double r, const double *const n,

    double& rho_sq, double& dtd)

{

  double n_dot_r = dot(n, rvec);
@@ -770,8 +763,8 @@ double PairDRIP::td(double C0, double C2, double C4, double delta, 
   derivartive of dihedral angle func gij w.r.t rho, and atom positions

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



double PairDRIP::dihedral(

    const int i, const int j, Param& p, double const rhosq, double& d_drhosq,

double PairDRIP::dihedral(const int i, const int j, Param& p,

    double const rhosq, double& d_drhosq,

    double *const d_dri, double *const d_drj,

    double *const d_drk1, double *const d_drk2, double *const d_drk3,

    double *const d_drl1, double *const d_drl2, double *const d_drl3)
@@ -990,7 +983,6 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) 
  return t;

}





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

   Compute the normalized cross product of two vector rkl, rkm, and the

   derivates w.r.t rk, rl, rm.
@@ -998,9 +990,9 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) 
   transpose.

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



void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,

    double* const cross, V3 *const dcross_drk,

    V3 *const dcross_drl, V3 *const dcross_drm)

void PairDRIP::deriv_cross(double const *rk, double const *rl,

    double const *rm, double *const cross,

    V3 *const dcross_drk, V3 *const dcross_drl, V3 *const dcross_drm)

{

  double x[DIM];

  double y[DIM];
@@ -1077,5 +1069,4 @@ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm 
      dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]);

    }

  }



}

src/USER-MISC/pair_drip.h

+37 −51
Original line number Diff line number Diff line
@@ -53,7 +53,8 @@ class PairDRIP : public Pair { 
  void init_style();



protected:

  struct Param {

  struct Param

  {

    int    ielement, jelement;

    double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut;

    double rhocutsq, rcutsq;
@@ -73,66 +74,51 @@ class PairDRIP : public Pair { 
  double calc_attractive(int const, int const, Param&, double const,

      double const *, double *const, double *const);



 double calc_repulsive(int const , int const ,

     Param& , double const , double const * ,

     double const * , V3 const * ,

     V3 const * , V3 const * , V3 const * ,

     double * const , double * const );



  double calc_repulsive(int const, int const, Param&, double const,

      double const *, double const *, V3 const *, V3 const *, V3 const *,

      V3 const *, double *const, double *const);



  void find_nearest3neigh();



  void calc_normal(int const, double *const, V3 *const, V3 *const, V3 *const,

      V3 *const);



 void calc_normal(int const , double * const ,

    V3 *const , V3 *const , V3 *const , V3 *const );







void get_drhosqij( double const* , double const* ,

    V3 const* , V3 const* ,

    V3 const* , V3 const* ,

    double* const , double* const ,

    double* const , double* const ,

    double* const );



  void get_drhosqij(double const *, double const *, V3 const *, V3 const *,

      V3 const *, V3 const *, double *const, double *const, double *const,

      double *const, double *const);



  double td(double , double , double , double ,

      double const* const , double ,

      const double* const ,

      double& , double& );

  double td(double, double, double, double, double const *const, double,

      const double *const, double&, double&);



  double dihedral(

      const int , const int , Param& , double const , double& ,

      double* const , double* const ,

      double* const , double* const , double* const ,

  double dihedral(const int, const int, Param&, double const, double&,

      double *const, double *const, double *const, double *const, double *const,

      double *const, double *const, double *const);



  double deriv_cos_omega( double const* , double const* ,

      double const* , double const* , double* const ,

      double* const , double* const , double* const );

  double deriv_cos_omega(double const *, double const *, double const *,

      double const *, double *const, double *const, double *const,

      double *const);



  double tap(double, double, double&);



  double tap_rho(double, double, double&);



  void deriv_cross(double const *, double const *, double const *,

    double* const , V3 *const ,

    V3 *const , V3 *const );

      double *const, V3 *const, V3 *const, V3 *const);



  // inline functions

  inline double dot(double const* x, double const* y) {

  inline double dot(double const *x, double const *y)

  {

    return x[0]*y[0]+x[1]*y[1]+x[2]*y[2];

  }





  inline void mat_dot_vec(V3 const* X, double const* y, double* const z) {

  inline void mat_dot_vec(V3 const *X, double const *y, double *const z)

  {

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

      z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2];

    }

  }



};



}



#endif

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