Commit ff795e76 authored by Dan S. Bolintineanu's avatar Dan S. Bolintineanu
Browse files

Added generalized granular option to fix wall/gran and fix wall/gran/region;... 

Added generalized granular option to fix wall/gran and fix wall/gran/region; some minor bug fixes for pair granular
parent d8e8a0d2

doc/src/pair_granular.txt

+8 −5
Original line number Diff line number Diff line
@@ -533,14 +533,16 @@ the pairwise interaction force. However, the single() function also 
calculates 10 extra pairwise quantities.  The first 3 are the

components of the tangential force between particles I and J, acting

on particle I.  The 4th is the magnitude of this tangential force.

The next 3 (5-7) are the components of the relative velocity in the

normal direction (along the line joining the 2 sphere centers).  The

last 3 (8-10) the components of the relative velocity in the

tangential direction.

The next 3 (5-7) are the components of the rolling torque acting on 

particle I. The next entry (8) is the magnitude of the rolling torque.

The next entry (9) is the magnitude of the twisting torque acting

about the vector connecting the two particle centers.

The last 3 (10-12) are the components of the vector connecting

the centers of the two particles (x_I - x_J).



These extra quantities can be accessed by the "compute

pair/local"_compute_pair_local.html command, as {p1}, {p2}, ...,

{p10}.

{p12}.



:line
@@ -568,6 +570,7 @@ compute depend on atom velocities. See the 
[Related commands:]



"pair_coeff"_pair_coeff.html

"pair gran/*"_pair_gran.html



[Default:]

src/GRANULAR/fix_wall_gran.cpp

+653 −385

File changed.

Preview size limit exceeded, changes collapsed.

src/GRANULAR/fix_wall_gran.h

+32 −13
Original line number Diff line number Diff line
@@ -54,12 +54,11 @@ class FixWallGran : public Fix { 
  void hertz_history(double, double, double, double, double *, double,

      double *, double *, double *, double *, double, double,

      double *, double *);

  void dmt_rolling(double, double, double, double, double *, double,

  void granular(double, double, double, double, double *, double,

        double *, double *, double *, double *, double, double,

        double *, double *);

 // void jkr_rolling(double, double, double, double, double *, double,

 //     double *, double *, double *, double *, double, double,

 //     double *, double *);



  double pulloff_distance(double);



 protected:

  int wallstyle,wiggle,wshear,axis;
@@ -67,23 +66,43 @@ class FixWallGran : public Fix { 
  bigint time_origin;

  double kn,kt,gamman,gammat,xmu;



  //For DMT/ROLLING

  int normaldamp, rollingdamp;

  double Emod, Gmod, alpha, Ecoh, kR, muR, etaR;

  //For granular

  //Model choices

  int normal_model, damping_model;

  int tangential_model, roll_model, twist_model;



  int beyond_contact;



  //History flags

  int normal_history, tangential_history, roll_history, twist_history;



  //Indices of history entries

  int normal_history_index;

  int tangential_history_index;

  int roll_history_index;

  int twist_history_index;



  //Material coefficients

  double Emod, poiss, Gmod;



  //Contact model coefficients

  double normal_coeffs[4];

  double tangential_coeffs[3];

  double roll_coeffs[3];

  double twist_coeffs[3];



  double lo,hi,cylradius;

  double amplitude,period,omega,vshear;

  double dt;

  char *idregion;



  int history;       // if particle/wall interaction stores history

  int shearupdate;   // flag for whether shear history is updated

  int sheardim;      // # of shear history values per contact

  int use_history;       // if particle/wall interaction stores history

  int history_update;   // flag for whether shear history is updated

  int size_history;      // # of shear history values per contact



  // shear history for single contact per particle



  double **shearone;

  double **history_one;



  // rigid body masses for use in granular interactions

src/GRANULAR/fix_wall_gran_region.cpp

+59 −46
Original line number Diff line number Diff line
@@ -39,7 +39,8 @@ using namespace MathConst; 


// same as FixWallGran



enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,JKR_ROLLING,DMT_ROLLING};

enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,GRANULAR};

enum {NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR};



#define BIG 1.0e20
@@ -47,7 +48,7 @@ enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,JKR_ROLLING,DMT_ROLLING}; 


FixWallGranRegion::FixWallGranRegion(LAMMPS *lmp, int narg, char **arg) :

      FixWallGran(lmp, narg, arg), region(NULL), region_style(NULL), ncontact(NULL),

      walls(NULL), shearmany(NULL), c2r(NULL)

      walls(NULL), history_many(NULL), c2r(NULL)

{

  restart_global = 1;

  motion_resetflag = 0;
@@ -66,17 +67,17 @@ FixWallGranRegion::FixWallGranRegion(LAMMPS *lmp, int narg, char **arg) : 
  // re-allocate atom-based arrays with nshear

  // do not register with Atom class, since parent class did that



  memory->destroy(shearone);

  shearone = NULL;

  memory->destroy(history_one);

  history_one = NULL;



  ncontact = NULL;

  walls = NULL;

  shearmany = NULL;

  history_many = NULL;

  grow_arrays(atom->nmax);



  // initialize shear history as if particle is not touching region



  if (history) {

  if (use_history) {

    int nlocal = atom->nlocal;

    for (int i = 0; i < nlocal; i++)

      ncontact[i] = 0;
@@ -92,7 +93,7 @@ FixWallGranRegion::~FixWallGranRegion() 


  memory->destroy(ncontact);

  memory->destroy(walls);

  memory->destroy(shearmany);

  memory->destroy(history_many);

}



/* ---------------------------------------------------------------------- */
@@ -138,8 +139,8 @@ void FixWallGranRegion::post_force(int /*vflag*/) 


  // do not update shear history during setup



  shearupdate = 1;

  if (update->setupflag) shearupdate = 0;

  history_update = 1;

  if (update->setupflag) history_update = 0;



  // if just reneighbored:

  // update rigid body masses for owned atoms if using FixRigid
@@ -188,7 +189,12 @@ void FixWallGranRegion::post_force(int /*vflag*/) 
    if (mask[i] & groupbit) {

      if (!region->match(x[i][0],x[i][1],x[i][2])) continue;



      if (pairstyle == GRANULAR && normal_model == JKR){

        nc = region->surface(x[i][0],x[i][1],x[i][2],radius[i]+pulloff_distance(radius[i]));

      }

      else{

        nc = region->surface(x[i][0],x[i][1],x[i][2],radius[i]);

      }

      if (nc > tmax)

        error->one(FLERR,"Too many wall/gran/region contacts for one particle");
@@ -198,7 +204,7 @@ void FixWallGranRegion::post_force(int /*vflag*/) 
      // also set c2r[] = indices into region->contact[] for each of N contacts

      // process zero or one contact here, otherwise invoke update_contacts()



      if (history) {

      if (use_history) {

        if (nc == 0) {

          ncontact[i] = 0;

          continue;
@@ -209,8 +215,8 @@ void FixWallGranRegion::post_force(int /*vflag*/) 
          if (ncontact[i] == 0) {

            ncontact[i] = 1;

            walls[i][0] = iwall;

            for (m = 0; m < sheardim; m++)

              shearmany[i][0][m] = 0.0;

            for (m = 0; m < size_history; m++)

              history_many[i][0][m] = 0.0;

          } else if (ncontact[i] > 1 || iwall != walls[i][0])

            update_contacts(i,nc);

        } else update_contacts(i,nc);
@@ -224,13 +230,20 @@ void FixWallGranRegion::post_force(int /*vflag*/) 


        rsq = region->contact[ic].r*region->contact[ic].r;



        if (pairstyle == GRANULAR && normal_model == JKR){

          if (history_many[i][c2r[ic]][0] == 0.0 && rsq > radius[i]*radius[i]){

            for (m = 0; m < size_history; m++)

              history_many[i][0][m] = 0.0;

            continue;

          }

        }



        dx = region->contact[ic].delx;

        dy = region->contact[ic].dely;

        dz = region->contact[ic].delz;



        if (regiondynamic) region->velocity_contact(vwall, x[i], ic);





        // meff = effective mass of sphere

        // if I is part of rigid body, use body mass
@@ -259,13 +272,13 @@ void FixWallGranRegion::post_force(int /*vflag*/) 
        else if (pairstyle == HOOKE_HISTORY)

          hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i],

              omega[i],torque[i],radius[i],meff,

              shearmany[i][c2r[ic]], contact);

              history_many[i][c2r[ic]], contact);

        else if (pairstyle == HERTZ_HISTORY)

          hertz_history(rsq,dx,dy,dz,vwall,region->contact[ic].radius,

              v[i],f[i],omega[i],torque[i],

              radius[i],meff,shearmany[i][c2r[ic]], contact);

        else if (pairstyle == DMT_ROLLING)

          dmt_rolling(rsq,dx,dy,dz,vwall,region->contact[ic].radius, v[i],f[i],omega[i],torque[i], radius[i],meff,shearmany[i][c2r[ic]], contact);

              radius[i],meff,history_many[i][c2r[ic]], contact);

        else if (pairstyle == GRANULAR)

          granular(rsq,dx,dy,dz,vwall,region->contact[ic].radius, v[i],f[i],omega[i],torque[i], radius[i],meff,history_many[i][c2r[ic]], contact);



      }

    }
@@ -294,8 +307,8 @@ void FixWallGranRegion::update_contacts(int i, int nc) 
      if (region->contact[m].iwall == walls[i][iold]) break;

    if (m >= nc) {

      ilast = ncontact[i]-1;

      for (j = 0; j < sheardim; j++)

        shearmany[i][iold][j] = shearmany[i][ilast][j];

      for (j = 0; j < size_history; j++)

        history_many[i][iold][j] = history_many[i][ilast][j];

      walls[i][iold] = walls[i][ilast];

      ncontact[i]--;

    } else iold++;
@@ -317,8 +330,8 @@ void FixWallGranRegion::update_contacts(int i, int nc) 
      iadd = ncontact[i];



      c2r[iadd] = inew;

      for (j = 0; j < sheardim; j++)

        shearmany[i][iadd][j] = 0.0;

      for (j = 0; j < size_history; j++)

        history_many[i][iadd][j] = 0.0;

      walls[i][iadd] = iwall;

      ncontact[i]++;

    }
@@ -333,10 +346,10 @@ double FixWallGranRegion::memory_usage() 
{

  int nmax = atom->nmax;

  double bytes = 0.0;

  if (history) {                                   // shear history

  if (use_history) {                                   // shear history

    bytes += nmax * sizeof(int);                   // ncontact

    bytes += nmax*tmax * sizeof(int);              // walls

    bytes += nmax*tmax*sheardim * sizeof(double);  // shearmany

    bytes += nmax*tmax*size_history * sizeof(double);  // history_many

  }

  if (fix_rigid) bytes += nmax * sizeof(int);      // mass_rigid

  return bytes;
@@ -348,10 +361,10 @@ double FixWallGranRegion::memory_usage() 


void FixWallGranRegion::grow_arrays(int nmax)

{

  if (history) {

  if (use_history) {

    memory->grow(ncontact,nmax,"fix_wall_gran:ncontact");

    memory->grow(walls,nmax,tmax,"fix_wall_gran:walls");

    memory->grow(shearmany,nmax,tmax,sheardim,"fix_wall_gran:shearmany");

    memory->grow(history_many,nmax,tmax,size_history,"fix_wall_gran:history_many");

  }

  if (peratom_flag){

    memory->grow(array_atom,nmax,size_peratom_cols,"fix_wall_gran:array_atom");
@@ -366,12 +379,12 @@ void FixWallGranRegion::copy_arrays(int i, int j, int /*delflag*/) 
{

  int m,n,iwall;



  if (history){

  if (use_history){

    n = ncontact[i];

    for (iwall = 0; iwall < n; iwall++) {

      walls[j][iwall] = walls[i][iwall];

      for (m = 0; m < sheardim; m++)

        shearmany[j][iwall][m] = shearmany[i][iwall][m];

      for (m = 0; m < size_history; m++)

        history_many[j][iwall][m] = history_many[i][iwall][m];

    }

    ncontact[j] = ncontact[i];

  }
@@ -388,7 +401,7 @@ void FixWallGranRegion::copy_arrays(int i, int j, int /*delflag*/) 


void FixWallGranRegion::set_arrays(int i)

{

  if (history)

  if (use_history)

    ncontact[i] = 0;

  if (peratom_flag){

    for (int m = 0; m < size_peratom_cols; m++)
@@ -405,13 +418,13 @@ int FixWallGranRegion::pack_exchange(int i, double *buf) 
  int m;



  int n = 0;

  if (history){

  if (use_history){

    int count = ncontact[i];

    buf[n++] = ubuf(count).d;

    for (int iwall = 0; iwall < count; iwall++) {

      buf[n++] = ubuf(walls[i][iwall]).d;

      for (m = 0; m < sheardim; m++)

        buf[n++] = shearmany[i][iwall][m];

      for (m = 0; m < size_history; m++)

        buf[n++] = history_many[i][iwall][m];

    }

  }

  if (peratom_flag){
@@ -432,12 +445,12 @@ int FixWallGranRegion::unpack_exchange(int nlocal, double *buf) 




  int n = 0;

  if (history){

  if (use_history){

    int count = ncontact[nlocal] = (int) ubuf(buf[n++]).i;

    for (int iwall = 0; iwall < count; iwall++) {

      walls[nlocal][iwall] = (int) ubuf(buf[n++]).i;

      for (m = 0; m < sheardim; m++)

        shearmany[nlocal][iwall][m] = buf[n++];

      for (m = 0; m < size_history; m++)

        history_many[nlocal][iwall][m] = buf[n++];

    }

  }

  if (peratom_flag){
@@ -456,7 +469,7 @@ int FixWallGranRegion::pack_restart(int i, double *buf) 
{

  int m;



  if (!history) return 0;

  if (!use_history) return 0;



  int n = 1;

  int count = ncontact[i];
@@ -464,8 +477,8 @@ int FixWallGranRegion::pack_restart(int i, double *buf) 
  buf[n++] = ubuf(count).d;

  for (int iwall = 0; iwall < count; iwall++) {

    buf[n++] = ubuf(walls[i][iwall]).d;

    for (m = 0; m < sheardim; m++)

      buf[n++] = shearmany[i][iwall][m];

    for (m = 0; m < size_history; m++)

      buf[n++] = history_many[i][iwall][m];

  }

  buf[0] = n;

  return n;
@@ -479,7 +492,7 @@ void FixWallGranRegion::unpack_restart(int nlocal, int nth) 
{

  int k;



  if (!history) return;

  if (!use_history) return;



  double **extra = atom->extra;
@@ -492,8 +505,8 @@ void FixWallGranRegion::unpack_restart(int nlocal, int nth) 
  int count = ncontact[nlocal] = (int) ubuf(extra[nlocal][m++]).i;

  for (int iwall = 0; iwall < count; iwall++) {

    walls[nlocal][iwall] = (int) ubuf(extra[nlocal][m++]).i;

    for (k = 0; k < sheardim; k++)

      shearmany[nlocal][iwall][k] = extra[nlocal][m++];

    for (k = 0; k < size_history; k++)

      history_many[nlocal][iwall][k] = extra[nlocal][m++];

  }

}
@@ -503,8 +516,8 @@ void FixWallGranRegion::unpack_restart(int nlocal, int nth) 


int FixWallGranRegion::maxsize_restart()

{

  if (!history) return 0;

  return 2 + tmax*(sheardim+1);

  if (!use_history) return 0;

  return 2 + tmax*(size_history+1);

}



/* ----------------------------------------------------------------------
@@ -513,8 +526,8 @@ int FixWallGranRegion::maxsize_restart() 


int FixWallGranRegion::size_restart(int nlocal)

{

  if (!history) return 0;

  return 2 + ncontact[nlocal]*(sheardim+1);

  if (!use_history) return 0;

  return 2 + ncontact[nlocal]*(size_history+1);

}



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

src/GRANULAR/fix_wall_gran_region.h

+1 −1
Original line number Diff line number Diff line
@@ -54,7 +54,7 @@ class FixWallGranRegion : public FixWallGran { 
  int tmax;              // max # of region walls one particle can touch

  int *ncontact;         // # of shear contacts per particle

  int **walls;           // which wall each contact is with

  double ***shearmany;   // shear history per particle per contact

  double ***history_many;   // history per particle per contact

  int *c2r;              // contact to region mapping

                         // c2r[i] = index of Ith contact in

                         //   region-contact[] list of contacts

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