Commit 29dcdec8 authored by Dan Stefan Bolintineanu's avatar Dan Stefan Bolintineanu
Browse files

Separated templated pair granular from pair granular/multi

parent 18f8f68e

src/GRANULAR/pair_granular.cpp

+874 −195

File changed.

Preview size limit exceeded, changes collapsed.

src/GRANULAR/pair_granular.h

+22 −11
Original line number Diff line number Diff line
@@ -28,7 +28,19 @@ class PairGranular : public Pair { 
public:

  PairGranular(class LAMMPS *);

  virtual ~PairGranular();

  virtual void compute(int, int);



  void compute(int, int);

  // comment next line to turn off templating

#define TEMPLATED_PAIR_GRANULAR

#ifdef TEMPLATED_PAIR_GRANULAR

  template < int Tp_normal, int Tp_damping, int Tp_tangential,

             int Tp_roll, int Tp_twist>

  void compute_templated(int, int);

#else

  void compute_untemplated(int, int, int, int, int,

      int, int);

#endif



  virtual void settings(int, char **);

  virtual void coeff(int, char **);

  void init_style();
@@ -61,28 +73,27 @@ public: 
  int nmax;                // allocated size of mass_rigid



  virtual void allocate();

  int beyond_contact;

  int nondefault_history_transfer;



private:

  int size_history;



  //Per-type models

  int **normal, **damping, **tangential, **roll, **twist;



  int normal_global, damping_global;

  int tangential_global, roll_global, twist_global;

  //Models

  int normal, damping, tangential, roll, twist;



  //History flags

  int tangential_history, roll_history, twist_history;

  int tangential_history_index;

  int roll_history_index;

  int twist_history_index;



  //Indices of history entries

  int tangential_history_index, roll_history_index, twist_history_index;



  //Coefficients declared in pair style command, used as default unless

  // overwritten in pair coeff command

  double *normal_coeffs_global;

  double *tangential_coeffs_global;

  double *roll_coeffs_global;

  double *twist_coeffs_global;



  //Per-type coefficients declared in pair coeff command

  double ***normal_coeffs;

  double ***tangential_coeffs;

  double ***roll_coeffs;

src/GRANULAR/pair_granular_multi.cpp

0 → 100644
+1837 −0

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src/GRANULAR/pair_granular_multi.h

0 → 100644
+108 −0
Original line number Diff line number Diff line 
/* ----------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under 

   the GNU General Public License.



   See the README file in the top-level LAMMPS directory.

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



#ifdef PAIR_CLASS



PairStyle(granular/multi,PairGranularMulti)



#else



#ifndef LMP_PAIR_GRANULAR_MULTI_H

#define LMP_PAIR_GRANULAR_MULTI_H



#include "pair.h"



namespace LAMMPS_NS {



class PairGranularMulti : public Pair {

public:

  PairGranularMulti(class LAMMPS *);

  virtual ~PairGranularMulti();

  virtual void compute(int, int);

  virtual void settings(int, char **);

  virtual void coeff(int, char **);

  void init_style();

  double init_one(int, int);

  void write_restart(FILE *);

  void read_restart(FILE *);

  void reset_dt();

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

  int pack_forward_comm(int, int *, double *, int, int *);

  void unpack_forward_comm(int, int, double *);

  double memory_usage();



 protected:

  double cut_global;

  double dt;

  int freeze_group_bit;

  int use_history;



  int neighprev;

  double *onerad_dynamic,*onerad_frozen;

  double *maxrad_dynamic,*maxrad_frozen;

  double **cut;



  class FixNeighHistory *fix_history;



  // storage of rigid body masses for use in granular interactions



  class Fix *fix_rigid;    // ptr to rigid body fix, NULL if none

  double *mass_rigid;      // rigid mass for owned+ghost atoms

  int nmax;                // allocated size of mass_rigid



  virtual void allocate();



private:

  int size_history;



  //Per-type models

  int **normal, **damping, **tangential, **roll, **twist;



  int normal_global, damping_global;

  int tangential_global, roll_global, twist_global;



  int tangential_history, roll_history, twist_history;

  int tangential_history_index;

  int roll_history_index;

  int twist_history_index;



  double *normal_coeffs_global;

  double *tangential_coeffs_global;

  double *roll_coeffs_global;

  double *twist_coeffs_global;



  double ***normal_coeffs;

  double ***tangential_coeffs;

  double ***roll_coeffs;

  double ***twist_coeffs;



  double mix_stiffnessE(double Eii, double Ejj, double Gii, double Gjj);

  double mix_stiffnessG(double Eii, double Ejj, double Gii, double Gjj);

  double mix_geom(double valii, double valjj);

  double pulloff_distance(double radius, int itype);

};



}



#endif

#endif



/* ERROR/WARNING messages:



E: Illegal ... command



Self-explanatory.  Check the input script syntax and compare to the

documentation for the command.  You can use -echo screen as a

command-line option when running LAMMPS to see the offending line.



 */

src/fix_neigh_history.cpp

+5 −3
Original line number Diff line number Diff line
@@ -408,7 +408,8 @@ void FixNeighHistory::pre_exchange_newton() 
        m = npartner[j]++;

        partner[j][m] = tag[i];

        jvalues = &valuepartner[j][dnum*m];

        for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];

        if (pair->nondefault_history_transfer) pair->transfer_history(onevalues, jvalues);

        else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];

      }

    }

  }
@@ -520,7 +521,8 @@ void FixNeighHistory::pre_exchange_no_newton() 
          m = npartner[j]++;

          partner[j][m] = tag[i];

          jvalues = &valuepartner[j][dnum*m];

          for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];

          if (pair->nondefault_history_transfer) pair->transfer_history(onevalues, jvalues);

          else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n];

        }

      }

    }
@@ -604,7 +606,7 @@ void FixNeighHistory::post_neighbor() 


    for (jj = 0; jj < jnum; jj++) {

      j = jlist[jj];

      rflag = sbmask(j);

      rflag = sbmask(j) | pair->beyond_contact;

      j &= NEIGHMASK;

      jlist[jj] = j;

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