Commit 0c53afbf authored by Steven J. Plimpton's avatar Steven J. Plimpton
Browse files

more changes to fix rigid and fix poems

parent c9d41178

src/POEMS/fix_poems.cpp

+41 −62
Original line number Diff line number Diff line
@@ -267,6 +267,10 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : 


  poems = new Workspace;



  // compute per body forces and torques inside final_integrate() by default



  earlyflag = 0;



  // print statistics



  int nsum = 0;
@@ -281,10 +285,6 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : 
      fprintf(logfile,"%d clusters, %d bodies, %d joints, %d atoms\n",

              ncluster,nbody,njoint,nsum);

  }



  // compute per body forces and torques inside final_integrate() by default



  earlyflag = 0;

}



/* ----------------------------------------------------------------------
@@ -335,25 +335,6 @@ FixPOEMS::~FixPOEMS() 


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



int FixPOEMS::modify_param(int narg, char **arg)

{

  if (strcmp(arg[0],"bodyforces") == 0) {

    if (narg < 2)

      error->all(FLERR,"Illegal fix_modify command");

    if (strcmp(arg[1],"early") == 0)

      earlyflag = 1;

    else if (strcmp(arg[1],"late") == 0)

      earlyflag = 0;

    else

      error->all(FLERR,"Illegal fix_modify command");

    return 2;

  }

  else

    return 0;

}



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



int FixPOEMS::setmask()

{

  int mask = 0;
@@ -374,19 +355,25 @@ void FixPOEMS::init() 
  int i,ibody;



  // warn if more than one POEMS fix

  // if earlyflag, warn if any post-force fixes come after POEMS fix



  int count = 0;

  int myindex, myposition;

  for (i = 0; i < modify->nfix; i++)

    if (strcmp(modify->fix[i]->style,"poems") == 0) {

      count++;

      if (strcmp(modify->fix[i]->id,this->id) == 0) {

        myindex = i;

        myposition = count;

  for (int i = 0; i < modify->nfix; i++)

    if (strcmp(modify->fix[i]->style,"poems") == 0) count++;

  if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one fix poems");



  if (earlyflag) {

    int pflag = 0;

    for (i = 0; i < modify->nfix; i++) {

      if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1;

      if (pflag && (modify->fmask[i] & POST_FORCE) && 

          !modify->fix[i]->rigid_flag) {

        char str[128];

        sprintf(str,"Fix %d alters forces after fix poems",modify->fix[i]->id);

        error->warning(FLERR,str);

      }

    }

  }

  if (count > 1 && myposition == 1 && comm->me == 0)

    error->warning(FLERR,"More than one fix poems");



  // error if npt,nph fix comes before rigid fix
@@ -400,29 +387,6 @@ void FixPOEMS::init() 
        error->all(FLERR,"POEMS fix must come before NPT/NPH fix");

  }



  // warn if fix poems preceeds non-rigid fixes with post-force tasks

  // when computing body forces and torques in post_force() instead of final_integrate()



  if (earlyflag) {

    int has_post_force[modify->nfix - myindex];

    count = 0;

    for (i = myindex + 1; i < modify->nfix; i++)

      if ( (modify->fmask[i] & POST_FORCE) && (!modify->fix[i]->rigid_flag) )

        has_post_force[count++] = i;

    if (count) {

      FILE *p[2] = {screen, logfile};

      for (int j = 0; j < 2; j++)

        if (p[j]) {

          fprintf(p[j],"WARNING: fix %s %s",id,style);

          fprintf(p[j]," will add up forces before they are handled by:\n");

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

            Fix *fix = modify->fix[has_post_force[k]];

            fprintf(p[j],"         => fix %s %s\n",fix->id,fix->style);

          }

        }

    }

  }



  // timestep info



  dtv = update->dt;
@@ -781,6 +745,13 @@ void FixPOEMS::initial_integrate(int vflag) 
  set_xv();

}



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



void FixPOEMS::post_force(int vflag)

{

  if (earlyflag) compute_forces_and_torques();

}



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

   compute fcm,torque on each rigid body

   only count joint atoms in 1st body
@@ -837,13 +808,6 @@ void FixPOEMS::compute_forces_and_torques() 
  }

}



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



void FixPOEMS::post_force(int vflag)

{

  if (earlyflag) compute_forces_and_torques();

}



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

   update vcm,omega by last 1/2 step

   set v of body atoms accordingly
@@ -1678,6 +1642,21 @@ int FixPOEMS::unpack_exchange(int nlocal, double *buf) 


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



int FixPOEMS::modify_param(int narg, char **arg)

{

  if (strcmp(arg[0],"bodyforces") == 0) {

    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");

    if (strcmp(arg[1],"early") == 0) earlyflag = 1;

    else if (strcmp(arg[1],"late") == 0) earlyflag = 0;

    else error->all(FLERR,"Illegal fix_modify command");

    return 2;

  }



  return 0;

}



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



void FixPOEMS::reset_dt()

{

  dtv = update->dt;

src/POEMS/fix_poems.h

+1 −2
Original line number Diff line number Diff line
@@ -28,7 +28,6 @@ class FixPOEMS : public Fix { 
 public:

  FixPOEMS(class LAMMPS *, int narg, char **arg);

  ~FixPOEMS();

  int modify_param(int, char **);

  int setmask();

  void init();

  void setup(int);
@@ -48,6 +47,7 @@ class FixPOEMS : public Fix { 
  void pre_neighbor();

  int dof(int);

  void deform(int);

  int modify_param(int, char **);

  void reset_dt();



 private:
@@ -56,7 +56,6 @@ class FixPOEMS : public Fix { 
  double *step_respa;

  int nlevels_respa;

  double total_ke;



  int earlyflag;    // 1 if forces and torques are computed at post_force()



  // atom assignment to rigid bodies

src/RIGID/fix_rigid.cpp

+12 −1
Original line number Diff line number Diff line
@@ -694,7 +694,7 @@ int FixRigid::setmask() 
  int mask = 0;

  mask |= INITIAL_INTEGRATE;

  mask |= FINAL_INTEGRATE;

  if (langflag || earlyflag) mask |= POST_FORCE;

  if (langflag) mask |= POST_FORCE;

  mask |= PRE_NEIGHBOR;

  mask |= INITIAL_INTEGRATE_RESPA;

  mask |= FINAL_INTEGRATE_RESPA;
@@ -2638,6 +2638,17 @@ int FixRigid::modify_param(int narg, char **arg) 
    if (strcmp(arg[1],"early") == 0) earlyflag = 1;

    else if (strcmp(arg[1],"late") == 0) earlyflag = 0;

    else error->all(FLERR,"Illegal fix_modify command");



    // reset fix mask

    // must do here and not in init, 

    // since modify.cpp::init() uses fix masks before calling fix::init()



    for (int i = 0; i < modify->nfix; i++)

      if (strcmp(modify->fix[i]->id,id) == 0) {

        if (earlyflag) modify->fmask[i] |= POST_FORCE;

        else if (!langflag) modify->fmask[i] &= ~POST_FORCE;

        break;

      }

    return 2;

  }

src/RIGID/fix_rigid_small.cpp

+13 −1
Original line number Diff line number Diff line
@@ -540,7 +540,7 @@ int FixRigidSmall::setmask() 
  int mask = 0;

  mask |= INITIAL_INTEGRATE;

  mask |= FINAL_INTEGRATE;

  if (langflag || earlyflag) mask |= POST_FORCE;

  if (langflag) mask |= POST_FORCE;

  mask |= PRE_NEIGHBOR;

  mask |= INITIAL_INTEGRATE_RESPA;

  mask |= FINAL_INTEGRATE_RESPA;
@@ -3428,6 +3428,18 @@ int FixRigidSmall::modify_param(int narg, char **arg) 
    if (strcmp(arg[1],"early") == 0) earlyflag = 1;

    else if (strcmp(arg[1],"late") == 0) earlyflag = 0;

    else error->all(FLERR,"Illegal fix_modify command");



    // reset fix mask

    // must do here and not in init, 

    // since modify.cpp::init() uses fix masks before calling fix::init()



    for (int i = 0; i < modify->nfix; i++)

      if (strcmp(modify->fix[i]->id,id) == 0) {

        if (earlyflag) modify->fmask[i] |= POST_FORCE;

        else if (!langflag) modify->fmask[i] &= ~POST_FORCE;

        break;

      }



    return 2;

  }

CRA Git | Maintained and supported by SUSTech CRA and CCSE