Commit fcc387f2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

change ring communication API to no longer require a static variable pointing... 

change ring communication API to no longer require a static variable pointing to 'this' of the caller
parent 286d4f27

src/RIGID/fix_rigid_small.cpp

+9 −13
Original line number Diff line number Diff line
@@ -41,10 +41,6 @@ using namespace LAMMPS_NS; 
using namespace FixConst;

using namespace MathConst;



// allocate space for static class variable



FixRigidSmall *FixRigidSmall::frsptr;



#define MAXLINE 1024

#define CHUNK 1024

#define ATTRIBUTE_PERBODY 20
@@ -1499,8 +1495,7 @@ void FixRigidSmall::create_bodies() 
  // func = update bbox with atom coords from every proc

  // when done, have full bbox for every rigid body my atoms are part of



  frsptr = this;

  comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL);

  comm->ring(m,sizeof(double),buf,1,ring_bbox,NULL,(void *)this);



  // check if any bbox is size 0.0, meaning rigid body is a single particle
@@ -1549,8 +1544,7 @@ void FixRigidSmall::create_bodies() 
  // func = update idclose,rsqclose with atom IDs from every proc

  // when done, have idclose for every rigid body my atoms are part of



  frsptr = this;

  comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL);

  comm->ring(m,sizeof(double),buf,2,ring_nearest,NULL,(void *)this);



  // set bodytag of all owned atoms, based on idclose

  // find max value of rsqclose across all procs
@@ -1581,8 +1575,7 @@ void FixRigidSmall::create_bodies() 
  // when done, have rsqfar for all atoms in bodies I own



  rsqfar = 0.0;

  frsptr = this;

  comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL);

  comm->ring(m,sizeof(double),buf,3,ring_farthest,NULL,(void *)this);



  // find maxextent of rsqfar across all procs

  // if defined, include molecule->maxextent
@@ -1609,8 +1602,9 @@ void FixRigidSmall::create_bodies() 
   update bounding box for rigid bodies my atoms are part of

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



void FixRigidSmall::ring_bbox(int n, char *cbuf)

void FixRigidSmall::ring_bbox(int n, char *cbuf, void *ptr)

{

  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;

  std::map<tagint,int> *hash = frsptr->hash;

  double **bbox = frsptr->bbox;
@@ -1641,8 +1635,9 @@ void FixRigidSmall::ring_bbox(int n, char *cbuf) 
   update nearest atom to body center for rigid bodies my atoms are part of

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



void FixRigidSmall::ring_nearest(int n, char *cbuf)

void FixRigidSmall::ring_nearest(int n, char *cbuf, void *ptr)

{

  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;

  std::map<tagint,int> *hash = frsptr->hash;

  double **ctr = frsptr->ctr;

  tagint *idclose = frsptr->idclose;
@@ -1681,8 +1676,9 @@ void FixRigidSmall::ring_nearest(int n, char *cbuf) 
   update rsqfar = distance from owning atom to other atom

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



void FixRigidSmall::ring_farthest(int n, char *cbuf)

void FixRigidSmall::ring_farthest(int n, char *cbuf, void *ptr)

{

  FixRigidSmall *frsptr = (FixRigidSmall *) ptr;

  double **x = frsptr->atom->x;

  imageint *image = frsptr->atom->image;

  int nlocal = frsptr->atom->nlocal;

src/RIGID/fix_rigid_small.h

+3 −7
Original line number Diff line number Diff line
@@ -31,10 +31,6 @@ class FixRigidSmall : public Fix { 
  friend class ComputeRigidLocal;



 public:

  // static variable for ring communication callback to access class data



  static FixRigidSmall *frsptr;



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

  virtual ~FixRigidSmall();

  virtual int setmask();
@@ -199,9 +195,9 @@ class FixRigidSmall : public Fix { 


  // callback functions for ring communication



  static void ring_bbox(int, char *);

  static void ring_nearest(int, char *);

  static void ring_farthest(int, char *);

  static void ring_bbox(int, char *, void *);

  static void ring_nearest(int, char *, void *);

  static void ring_farthest(int, char *, void *);



  // debug

src/RIGID/fix_shake.cpp

+9 −13
Original line number Diff line number Diff line
@@ -39,10 +39,6 @@ using namespace LAMMPS_NS; 
using namespace FixConst;

using namespace MathConst;



// allocate space for static class variable



FixShake *FixShake::fsptr;



#define BIG 1.0e20

#define MASSDELTA 0.1
@@ -844,8 +840,7 @@ void FixShake::find_clusters() 


  // cycle buffer around ring of procs back to self



  fsptr = this;

  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf);

  comm->ring(size,sizeof(tagint),buf,1,ring_bonds,buf,(void *)this);



  // store partner info returned to me
@@ -970,8 +965,7 @@ void FixShake::find_clusters() 


  // cycle buffer around ring of procs back to self



  fsptr = this;

  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf);

  comm->ring(size,sizeof(tagint),buf,2,ring_nshake,buf,(void *)this);



  // store partner info returned to me
@@ -1123,8 +1117,7 @@ void FixShake::find_clusters() 


  // cycle buffer around ring of procs back to self



  fsptr = this;

  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL);

  comm->ring(size,sizeof(tagint),buf,3,ring_shake,NULL,(void *)this);



  memory->destroy(buf);
@@ -1211,8 +1204,9 @@ void FixShake::find_clusters() 
     search for bond with 1st atom and fill in bondtype

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



void FixShake::ring_bonds(int ndatum, char *cbuf)

void FixShake::ring_bonds(int ndatum, char *cbuf, void *ptr)

{

  FixShake *fsptr = (FixShake *)ptr;

  Atom *atom = fsptr->atom;

  double *rmass = atom->rmass;

  double *mass = atom->mass;
@@ -1248,8 +1242,9 @@ void FixShake::ring_bonds(int ndatum, char *cbuf) 
   if I own partner, fill in nshake value

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



void FixShake::ring_nshake(int ndatum, char *cbuf)

void FixShake::ring_nshake(int ndatum, char *cbuf, void *ptr)

{

  FixShake *fsptr = (FixShake *)ptr;

  Atom *atom = fsptr->atom;

  int nlocal = atom->nlocal;
@@ -1269,8 +1264,9 @@ void FixShake::ring_nshake(int ndatum, char *cbuf) 
   if I own partner, fill in nshake value

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



void FixShake::ring_shake(int ndatum, char *cbuf)

void FixShake::ring_shake(int ndatum, char *cbuf, void *ptr)

{

  FixShake *fsptr = (FixShake *)ptr;

  Atom *atom = fsptr->atom;

  int nlocal = atom->nlocal;

src/RIGID/fix_shake.h

+3 −4
Original line number Diff line number Diff line
@@ -134,10 +134,9 @@ class FixShake : public Fix { 
  // static variable for ring communication callback to access class data

  // callback functions for ring communication



  static FixShake *fsptr;

  static void ring_bonds(int, char *);

  static void ring_nshake(int, char *);

  static void ring_shake(int, char *);

  static void ring_bonds(int, char *, void *);

  static void ring_nshake(int, char *, void *);

  static void ring_shake(int, char *, void *);

};



}

src/USER-DRUDE/fix_drude.cpp

+29 −27
Original line number Diff line number Diff line
@@ -28,8 +28,6 @@ 
using namespace LAMMPS_NS;

using namespace FixConst;



FixDrude *FixDrude::sptr = NULL;



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



FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
@@ -111,7 +109,6 @@ void FixDrude::build_drudeid(){ 
  std::vector<tagint> core_drude_vec;

  partner_set = new std::set<tagint>[nlocal]; // Temporary sets of bond partner tags



  sptr = this;

  if (atom->molecular == 1)

  {

    // Build list of my atoms' bond partners
@@ -149,7 +146,7 @@ void FixDrude::build_drudeid(){ 
  // Loop on procs to fill my atoms' sets of bond partners

  comm->ring(core_drude_vec.size(), sizeof(tagint),

             (char *) core_drude_vec.data(),

             4, ring_build_partner, NULL, 1);

             4, ring_build_partner, NULL, (void *)this, 1);



  // Build the list of my Drudes' tags

  // The only bond partners of a Drude particle is its core,
@@ -165,7 +162,7 @@ void FixDrude::build_drudeid(){ 
  // so that each core finds its Drude.

  comm->ring(drude_vec.size(), sizeof(tagint),

             (char *) drude_vec.data(),

             3, ring_search_drudeid, NULL, 1);

             3, ring_search_drudeid, NULL, (void *)this, 1);

  delete [] partner_set;

}
@@ -174,14 +171,15 @@ void FixDrude::build_drudeid(){ 
 * Look in my cores' bond partner tags if there is a Drude tag.

 * If so fill this core's dureid.

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

void FixDrude::ring_search_drudeid(int size, char *cbuf){

void FixDrude::ring_search_drudeid(int size, char *cbuf, void *ptr){

  // Search for the drude partner of my cores

  Atom *atom = sptr->atom;

  FixDrude *fdptr = (FixDrude *) ptr;

  Atom *atom = fdptr->atom;

  int nlocal = atom->nlocal;

  int *type = atom->type;

  std::set<tagint> *partner_set = sptr->partner_set;

  tagint *drudeid = sptr->drudeid;

  int *drudetype = sptr->drudetype;

  std::set<tagint> *partner_set = fdptr->partner_set;

  tagint *drudeid = fdptr->drudeid;

  int *drudetype = fdptr->drudetype;



  tagint *first = (tagint *) cbuf;

  tagint *last = first + size;
@@ -203,11 +201,12 @@ void FixDrude::ring_search_drudeid(int size, char *cbuf){ 
 * buffer contains bond partners. Look for my atoms and add their partner's

 * tag in its set of bond partners.

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

void FixDrude::ring_build_partner(int size, char *cbuf){

void FixDrude::ring_build_partner(int size, char *cbuf, void *ptr){

  // Add partners from incoming list

  Atom *atom = sptr->atom;

  FixDrude *fdptr = (FixDrude *) ptr;

  Atom *atom = fdptr->atom;

  int nlocal = atom->nlocal;

  std::set<tagint> *partner_set = sptr->partner_set;

  std::set<tagint> *partner_set = fdptr->partner_set;

  tagint *it = (tagint *) cbuf;

  tagint *last = it + size;
@@ -338,11 +337,11 @@ void FixDrude::rebuild_special(){ 
  // Remove Drude particles from the special lists of each proc

  comm->ring(drude_vec.size(), sizeof(tagint),

             (char *) drude_vec.data(),

             9, ring_remove_drude, NULL, 1);

             9, ring_remove_drude, NULL, (void *)this, 1);

  // Add back Drude particles in the lists just after their core

  comm->ring(core_drude_vec.size(), sizeof(tagint),

             (char *) core_drude_vec.data(),

             10, ring_add_drude, NULL, 1);

             10, ring_add_drude, NULL, (void *)this, 1);



  // Check size of special list

  nspecmax_loc = 0;
@@ -373,16 +372,17 @@ void FixDrude::rebuild_special(){ 
  // Copy core's list into their drude list

  comm->ring(core_special_vec.size(), sizeof(tagint),

             (char *) core_special_vec.data(),

             11, ring_copy_drude, NULL, 1);

             11, ring_copy_drude, NULL, (void *)this, 1);

}



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

 * When receive buffer, build a set of drude tags, look into my atoms'

 * special list if some tags are drude particles. If so, remove it.

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

void FixDrude::ring_remove_drude(int size, char *cbuf){

void FixDrude::ring_remove_drude(int size, char *cbuf, void *ptr){

  // Remove all drude particles from special list

  Atom *atom = sptr->atom;

  FixDrude *fdptr = (FixDrude *) ptr;

  Atom *atom = fdptr->atom;

  int nlocal = atom->nlocal;

  int **nspecial = atom->nspecial;

  tagint **special = atom->special;
@@ -390,7 +390,7 @@ void FixDrude::ring_remove_drude(int size, char *cbuf){ 
  tagint *first = (tagint *) cbuf;

  tagint *last = first + size;

  std::set<tagint> drude_set(first, last);

  int *drudetype = sptr->drudetype;

  int *drudetype = fdptr->drudetype;



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

    if (drudetype[type[i]] == DRUDE_TYPE) continue;
@@ -415,16 +415,17 @@ void FixDrude::ring_remove_drude(int size, char *cbuf){ 
 * Loop on my atoms' special list to find core tags. Insert their Drude

 * particle if they have one.

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

void FixDrude::ring_add_drude(int size, char *cbuf){

void FixDrude::ring_add_drude(int size, char *cbuf, void *ptr){

  // Assume special array size is big enough

  // Add all particle just after their core in the special list

  Atom *atom = sptr->atom;

  FixDrude *fdptr = (FixDrude *) ptr;

  Atom *atom = fdptr->atom;

  int nlocal = atom->nlocal;

  int **nspecial = atom->nspecial;

  tagint **special = atom->special;

  int *type = atom->type;

  tagint *drudeid = sptr->drudeid;

  int *drudetype = sptr->drudetype;

  tagint *drudeid = fdptr->drudeid;

  int *drudetype = fdptr->drudetype;



  tagint *first = (tagint *) cbuf;

  tagint *last = first + size;
@@ -471,15 +472,16 @@ void FixDrude::ring_add_drude(int size, char *cbuf){ 
 * in the buffer. Loop on my Drude particles and copy their special

 * info from that of their core if the latter is found in the map.

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

void FixDrude::ring_copy_drude(int size, char *cbuf){

void FixDrude::ring_copy_drude(int size, char *cbuf, void *ptr){

  // Copy special list of drude from its core (except itself)

  Atom *atom = sptr->atom;

  FixDrude *fdptr = (FixDrude *) ptr;

  Atom *atom = fdptr->atom;

  int nlocal = atom->nlocal;

  int **nspecial = atom->nspecial;

  tagint **special = atom->special;

  int *type = atom->type;

  tagint *drudeid = sptr->drudeid;

  int *drudetype = sptr->drudetype;

  tagint *drudeid = fdptr->drudeid;

  int *drudetype = fdptr->drudetype;



  tagint *first = (tagint *) cbuf;

  tagint *last = first + size;

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