libliggghts-dev 3.7.0+repack1-1 / usr / include / liggghts / fix_multisphere.h

/* ----------------------------------------------------------------------
    This is the

    ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
    ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
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    ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
    ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
    ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®

    DEM simulation engine, released by
    DCS Computing Gmbh, Linz, Austria
    http://www.dcs-computing.com, office@dcs-computing.com

    LIGGGHTS® is part of CFDEM®project:
    http://www.liggghts.com | http://www.cfdem.com

    Core developer and main author:
    Christoph Kloss, christoph.kloss@dcs-computing.com

    LIGGGHTS® is open-source, distributed under the terms of the GNU Public
    License, version 2 or later. It is distributed in the hope that it will
    be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
    of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
    received a copy of the GNU General Public License along with LIGGGHTS®.
    If not, see http://www.gnu.org/licenses . See also top-level README
    and LICENSE files.

    LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
    the producer of the LIGGGHTS® software and the CFDEM®coupling software
    See http://www.cfdem.com/terms-trademark-policy for details.

-------------------------------------------------------------------------
    Contributing author and copyright for this file:
    (if not contributing author is listed, this file has been contributed
    by the core developer)

    Copyright 2012-     DCS Computing GmbH, Linz
    Copyright 2009-2012 JKU Linz
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(multisphere,FixMultisphere)
FixStyle(multisphere/nointegration,FixMultisphere)

#else

#ifndef LMP_FIX_MULTISPHERE_H
#define LMP_FIX_MULTISPHERE_H

#include "fix.h"
#include "math_extra_liggghts.h"
#include "multisphere_parallel.h"
#include "fix_property_atom.h"
#include "fix_remove.h"
#include "fix_heat_gran.h"
#include "atom.h"
#include "comm.h"

namespace LAMMPS_NS {

enum
{
    MS_COMM_UNDEFINED,
    MS_COMM_FW_BODY,
    MS_COMM_FW_IMAGE_DISPLACE,
    MS_COMM_FW_V_OMEGA,
    MS_COMM_FW_F_TORQUE,
    MS_COMM_FW_TEMP,
    MS_COMM_REV_X_V_OMEGA,
    MS_COMM_REV_V_OMEGA,
    MS_COMM_REV_IMAGE,
    MS_COMM_REV_DISPLACE,
    MS_COMM_REV_TEMP
};

class FixMultisphere : public Fix
{
    friend class SetMultisphere;

     friend class FixMoveMultisphere;
     public:

      FixMultisphere(class LAMMPS *, int, char **);
      virtual ~FixMultisphere();

      void post_create();
      void pre_delete(bool unfixflag);
      virtual int setmask();
      virtual void init();

      virtual void setup(int);
      virtual void setup_pre_force(int);
      virtual void setup_pre_exchange();
      virtual void setup_pre_neighbor();

      virtual double extend_cut_ghost();

      void initial_integrate(int);
      virtual void pre_force(int);
      virtual void pre_final_integrate();
      void final_integrate();
      void comm_correct_force(bool setupflag);
      virtual void calc_force(bool setupflag);

      void add_body_finalize();

      double memory_usage();
      void grow_arrays(int);
      void copy_arrays(int i, int j, int delflag);

      void pre_exchange();
      void pre_neighbor();
      void set_arrays(int);

      int size_restart(int nlocal);
      int maxsize_restart();

      void write_restart(FILE *fp);
      void restart(char *buf);

      // *************************************
      #include "fix_multisphere_comm_I.h"
      // *************************************

      int dof(int);
      double ** get_dump_ref(int &nb, int &nprop, char* prop);
      double max_r_bound();

      void add_remove_callback(FixRemove *ptr);

      // public inline access

      void *extract(const char *name, int &len1, int &len2)
      {
          if (strcmp(name,"body") == 0)
          {
              len1 = atom->tag_max();
              len2 = 1;
              return (void *) body_;
          }
          return multisphere_.extract(name,len1,len2);
      }

      inline class Multisphere& data()
      { return multisphere_;}

      inline class FixPropertyAtom* fix_delflag()
      { return fix_delflag_; }

      inline int belongs_to(int i) const
      { return body_[i]; }

      inline int n_body()
      { return data().n_body(); }

      inline int n_body_all()
      { return data().n_body_all(); }

      inline int tag_max_body()
      { return data().tag_max_body(); }

      inline int ntypes()
      { return ntypes_; }

      inline double* vclump()
      { return Vclump_; }

      inline double extract_ke()
      { return data().extract_ke(); }

      inline double extract_rke()
      { return data().extract_rke(); }

      inline double extract_vave()
      { return data().extract_vave(); }

      inline double extract_omega_ave()
      { return data().extract_omega_ave(); }

      inline void set_v_body_from_atom_index(int iatom,double *vel)
      {if(body_[iatom] >= 0) multisphere_.set_v_body(body_[iatom],vel); }

      inline void set_omega_body_from_atom_index(int iatom,double *omega)
      {if(body_[iatom] >= 0) multisphere_.set_omega_body(body_[iatom],omega); }

      inline void set_body_displace(int i,double *_displace,int body_id,double volume_weight)
      {
        body_[i] = body_id; vectorCopy3D(_displace,displace_[i]);
        if(fix_volumeweight_ms_)
            fix_volumeweight_ms_->vector_atom[i] = volume_weight;
      }

      int calc_n_steps(int iatom,double *p_ref,double *normalvec,double *v_normal)
      { return multisphere_.calc_n_steps(iatom,body_[iatom],p_ref,normalvec,v_normal); }

      void release(int iatom,double *v_toInsert,double *omega_toInsert)
      { return multisphere_.release(iatom,body_[iatom],v_toInsert,omega_toInsert); }

      bool allow_group_and_set()
      { return allow_group_and_set_; }

      bool use_volumeweight()
      { return use_volumeweight_ms_; }

      const FixPropertyAtom *get_volumeweight() const
      { return fix_volumeweight_ms_; }

      void scale_displace(int i, double factor)
      { vectorScalarMult3D(displace_[i],factor); }

      void set_v_communicate();

      inline void rev_comm_displace()
      {
        rev_comm_flag_ = MS_COMM_REV_DISPLACE;
        reverse_comm();
      }

     protected:

      inline int map(int i)
      { return data().map(i); }

      inline int tag(int i)
      { return data().tag(i); }

      void set_xv();
      void set_xv(int);
      void set_v();
      void set_v(int);

      bool do_modify_body_forces_torques_;
      virtual void modify_body_forces_torques() {}

      class Multisphere &multisphere_;
      class FixPropertyAtom *fix_corner_ghost_;
      class FixPropertyAtom *fix_delflag_;
      class FixPropertyAtom *fix_existflag_;
      class FixPropertyAtom *fix_volumeweight_ms_; 
      bool use_volumeweight_ms_;
      class FixGravity *fix_gravity_;
      FixHeatGran *fix_heat_;

      //int comm_di_;
      int fw_comm_flag_;
      int rev_comm_flag_;

      // per-atom properties handled by this fix
      int *body_;                // which body each atom is part of (-1 if none)
      double **displace_;        // displacement of each atom in body coords

      double dtv,dtf,dtq;

      std::vector<FixRemove*> fix_remove_;

      // MS communication
      int ntypes_;
      double *Vclump_;

      bool allow_group_and_set_;
      bool allow_heatsource_;

      inline int getMask(int ibody)
      { return 1; }
};

}

#endif
#endif