Commit 5810937e authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4685 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 0916c0fa

src/fix.cpp

+3 −2
Original line number Diff line number Diff line
@@ -84,8 +84,9 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) 
  POST_FORCE_RESPA = 4096;

  FINAL_INTEGRATE_RESPA = 8192;

  MIN_PRE_EXCHANGE = 16384;

  MIN_POST_FORCE = 32768;

  MIN_ENERGY = 65536;

  MIN_PRE_FORCE = 32768;

  MIN_POST_FORCE = 65536;

  MIN_ENERGY = 121072;

}



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

src/fix.h

+4 −1
Original line number Diff line number Diff line
@@ -80,7 +80,7 @@ class Fix : protected Pointers { 
  int PRE_FORCE,POST_FORCE,FINAL_INTEGRATE,END_OF_STEP,THERMO_ENERGY;

  int INITIAL_INTEGRATE_RESPA,POST_INTEGRATE_RESPA;

  int PRE_FORCE_RESPA,POST_FORCE_RESPA,FINAL_INTEGRATE_RESPA;

  int MIN_PRE_EXCHANGE,MIN_POST_FORCE,MIN_ENERGY;

  int MIN_PRE_EXCHANGE,MIN_PRE_FORCE,MIN_POST_FORCE,MIN_ENERGY;



  Fix(class LAMMPS *, int, char **);

  virtual ~Fix();
@@ -114,13 +114,16 @@ class Fix : protected Pointers { 
  virtual int size_restart(int) {return 0;}

  virtual int maxsize_restart() {return 0;}



  virtual void setup_pre_force_respa(int, int) {}

  virtual void initial_integrate_respa(int, int, int) {}

  virtual void post_integrate_respa(int, int) {}

  virtual void pre_force_respa(int, int, int) {}

  virtual void post_force_respa(int, int, int) {}

  virtual void final_integrate_respa(int, int) {}



  virtual void min_setup_pre_force(int) {}

  virtual void min_pre_exchange() {}

  virtual void min_pre_force(int) {}

  virtual void min_post_force(int) {}



  virtual double min_energy(double *) {return 0.0;}

src/min.cpp

+5 −2
Original line number Diff line number Diff line
@@ -229,6 +229,7 @@ void Min::setup() 


  ev_set(update->ntimestep);

  force_clear();

  modify->setup_pre_force(vflag);



  if (force->pair) force->pair->compute(eflag,vflag);
@@ -299,6 +300,7 @@ void Min::setup_minimal(int flag) 


  ev_set(update->ntimestep);

  force_clear();

  modify->setup_pre_force(vflag);



  if (force->pair) force->pair->compute(eflag,vflag);
@@ -454,6 +456,7 @@ double Min::energy_force(int resetflag) 


  ev_set(update->ntimestep);

  force_clear();

  if (modify->n_min_pre_force) modify->min_pre_force(vflag);



  timer->stamp();

src/modify.cpp

+34 −6
Original line number Diff line number Diff line
@@ -47,8 +47,9 @@ using namespace LAMMPS_NS; 
#define POST_FORCE_RESPA         4096

#define FINAL_INTEGRATE_RESPA    8192

#define MIN_PRE_EXCHANGE        16384

#define MIN_POST_FORCE          32768

#define MIN_ENERGY              65536

#define MIN_PRE_FORCE           32768

#define MIN_POST_FORCE          65536

#define MIN_ENERGY             131072



#define MIN(A,B) ((A) < (B)) ? (A) : (B)

#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@@ -66,7 +67,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp) 
  n_final_integrate = n_end_of_step = n_thermo_energy = 0;

  n_initial_integrate_respa = n_post_integrate_respa = 0;

  n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;

  n_min_pre_exchange = n_min_post_force = n_min_energy = 0;

  n_min_pre_exchange = n_min_pre_force = n_min_post_force = n_min_energy = 0;



  fix = NULL;

  fmask = NULL;
@@ -78,7 +79,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp) 
  list_initial_integrate_respa = list_post_integrate_respa = NULL;

  list_pre_force_respa = list_post_force_respa = NULL;

  list_final_integrate_respa = NULL;

  list_min_pre_exchange = list_min_post_force = list_min_energy = NULL;

  list_min_pre_exchange = list_min_pre_force = 

    list_min_post_force = list_min_energy = NULL;



  end_of_step_every = NULL;
@@ -125,6 +127,7 @@ Modify::~Modify() 
  delete [] list_post_force_respa;

  delete [] list_final_integrate_respa;

  delete [] list_min_pre_exchange;

  delete [] list_min_pre_force;

  delete [] list_min_post_force;

  delete [] list_min_energy;
@@ -170,6 +173,7 @@ void Modify::init() 
	    n_final_integrate_respa,list_final_integrate_respa);



  list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);

  list_init(MIN_PRE_FORCE,n_min_pre_force,list_min_pre_force);

  list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);

  list_init(MIN_ENERGY,n_min_energy,list_min_energy);
@@ -254,8 +258,12 @@ void Modify::setup(int vflag) 


void Modify::setup_pre_force(int vflag)

{

  if (update->whichflag == 1)

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

      fix[list_min_pre_force[i]]->setup_pre_force(vflag);

  else if (update->whichflag == 2)

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

    fix[list_pre_force[i]]->setup_pre_force(vflag);

      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);

}



/* ----------------------------------------------------------------------
@@ -354,6 +362,16 @@ double Modify::thermo_energy() 
  return energy;

}



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

   setup rRESPA pre_force call, only for relevant fixes

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



void Modify::setup_pre_force_respa(int vflag, int ilevel)

{

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

    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);

}



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

   1st half of rRESPA integrate call, only for relevant fixes

------------------------------------------------------------------------- */
@@ -415,6 +433,16 @@ void Modify::min_pre_exchange() 
    fix[list_min_pre_exchange[i]]->min_pre_exchange();

}



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

   minimizer pre-force call, only for relevant fixes

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



void Modify::min_pre_force(int vflag)

{

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

    fix[list_min_pre_force[i]]->min_pre_force(vflag);

}



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

   minimizer force adjustment call, only for relevant fixes

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

src/modify.h

+6 −2
Original line number Diff line number Diff line
@@ -27,7 +27,7 @@ class Modify : protected Pointers { 
  int n_final_integrate,n_end_of_step,n_thermo_energy;

  int n_initial_integrate_respa,n_post_integrate_respa;

  int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;

  int n_min_pre_exchange,n_min_post_force,n_min_energy;

  int n_min_pre_exchange,n_min_pre_force,n_min_post_force,n_min_energy;



  int restart_pbc_any;       // 1 if any fix sets restart_pbc

  int nfix_restart_global;   // stored fix global info from restart file
@@ -55,13 +55,16 @@ class Modify : protected Pointers { 
  void end_of_step();

  double thermo_energy();



  void setup_pre_force_respa(int, int);

  void initial_integrate_respa(int, int, int);

  void post_integrate_respa(int, int);

  void pre_force_respa(int, int, int);

  void post_force_respa(int, int, int);

  void final_integrate_respa(int, int);



  void setup_min_pre_force(int);

  void min_pre_exchange();

  void min_pre_force(int);

  void min_post_force(int);



  double min_energy(double *);
@@ -104,7 +107,8 @@ class Modify : protected Pointers { 
  int *list_initial_integrate_respa,*list_post_integrate_respa;

  int *list_pre_force_respa,*list_post_force_respa;

  int *list_final_integrate_respa;

  int *list_min_pre_exchange,*list_min_post_force,*list_min_energy;

  int *list_min_pre_exchange,*list_min_pre_force;

  int *list_min_post_force,*list_min_energy;



  int *end_of_step_every;

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