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changes to start to make atom style hybrid work

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This commit is contained in:
Steve Plimpton
2019-11-26 18:34:51 -07:00
parent 3736af0aaf
commit 6c18e366d7
24 changed files with 586 additions and 1432 deletions
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12
src/DIPOLE/atom_vec_dipole.cpp
View File

@ -55,16 +55,12 @@ AtomVecDipole::AtomVecDipole(LAMMPS *lmp) : AtomVec(lmp)
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what the default AtomVec::data_atom() just initialized
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecDipole::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
double mu = atom->mu[ilocal];
double *mu = atom->mu[ilocal];
mu[3] = sqrt(mu[0]*mu[0] + mu[1]*mu[1] + mu[2]*mu[2]);
}

2
src/DIPOLE/atom_vec_dipole.h
View File

@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class AtomVecDipole : public AtomVec {
public:
AtomVecDipole(class LAMMPS *);
void data_atom(double *, imageint, char **);
void data_atom_post(int);
};
}

59
src/MOLECULE/atom_vec_angle.cpp
View File

@ -67,11 +67,10 @@ AtomVecAngle::~AtomVecAngle()
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file
modify/unmodify values for default AtomVec::pack_restart() to pack
modify values for AtomVec::pack_restart() to pack
------------------------------------------------------------------------- */
int AtomVecAngle::pack_restart(int i, double *buf)
void AtomVecAngle::pack_restart_pre(int i)
{
// insure negative vectors are needed length
@ -110,51 +109,49 @@ int AtomVecAngle::pack_restart(int i, double *buf)
any_angle_negative = 1;
} else angle_negative[m] = 0;
}
// perform the pack with adjusted values
int n = AtomVec::pack_restart(i,buf);
// restore the flagged types to their negative values
if (any_bond_negative) {
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
return n;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
initialize other atom quantities
unmodify values packed by AtomVec::pack_restart()
------------------------------------------------------------------------- */
int AtomVecAngle::unpack_restart(double *buf)
void AtomVecAngle::pack_restart_post(int i)
{
AtomVec::unpack_restart(buf);
int ilocal = atom->nlocal-1;
// restore the flagged types to their negative values
if (any_bond_negative) {
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
int *num_angle = atom->num_angle;
int **angle_type = atom->angle_type;
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
}
/* ----------------------------------------------------------------------
initialize other atom quantities after AtomVec::unpack_restart()
------------------------------------------------------------------------- */
void AtomVecAngle::unpack_restart_init(int ilocal)
{
atom->nspecial[ilocal][0] = 0;
atom->nspecial[ilocal][1] = 0;
atom->nspecial[ilocal][2] = 0;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecAngle::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
atom->num_bond[ilocal] = 0;
atom->num_angle[ilocal] = 0;
atom->nspecial[ilocal][0] = 0;

8
src/MOLECULE/atom_vec_angle.h
View File

@ -28,11 +28,13 @@ class AtomVecAngle : public AtomVec {
public:
AtomVecAngle(class LAMMPS *);
~AtomVecAngle();
int pack_restart(int, double *);
int unpack_restart(double *);
void data_atom(double *, imageint, char **);
void pack_restart_pre(int);
void pack_restart_post(int);
void unpack_restart_init(int);
void data_atom_post(int);
private:
int any_bond_negative,any_angle_negative;
int bond_per_atom,angle_per_atom;
int *bond_negative,*angle_negative;
};

50
src/MOLECULE/atom_vec_bond.cpp
View File

@ -61,11 +61,10 @@ AtomVecBond::~AtomVecBond()
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file
modify/unmodify values for default AtomVec::pack_restart() to pack
modify values for AtomVec::pack_restart() to pack
------------------------------------------------------------------------- */
int AtomVecBond::pack_restart(int i, double *buf)
void AtomVecBond::pack_restart_pre(int i)
{
// insure bond_negative vector is needed length
@ -80,7 +79,7 @@ int AtomVecBond::pack_restart(int i, double *buf)
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
int any_bond_negative = 0;
any_bond_negative = 0;
for (int m = 0; m < num_bond[i]; m++) {
if (bond_type[i][m] < 0) {
bond_negative[m] = 1;
@ -88,47 +87,42 @@ int AtomVecBond::pack_restart(int i, double *buf)
any_bond_negative = 1;
} else bond_negative[m] = 0;
}
// perform the pack with adjusted values
int n = AtomVec::pack_restart(i,buf);
// restore the flagged types to their negative values
if (any_bond_negative) {
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
return n;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
initialize other atom quantities
unmodify values packed by AtomVec::pack_restart()
------------------------------------------------------------------------- */
int AtomVecBond::unpack_restart(double *buf)
void AtomVecBond::pack_restart_post(int i)
{
AtomVec::unpack_restart(buf);
int ilocal = atom->nlocal-1;
// restore the flagged types to their negative values
if (any_bond_negative) {
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
}
/* ----------------------------------------------------------------------
initialize other atom quantities after AtomVec::unpack_restart()
------------------------------------------------------------------------- */
void AtomVecBond::unpack_restart_init(int ilocal)
{
atom->nspecial[ilocal][0] = 0;
atom->nspecial[ilocal][1] = 0;
atom->nspecial[ilocal][2] = 0;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecBond::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
atom->num_bond[ilocal] = 0;
atom->nspecial[ilocal][0] = 0;
atom->nspecial[ilocal][1] = 0;

8
src/MOLECULE/atom_vec_bond.h
View File

@ -28,11 +28,13 @@ class AtomVecBond : public AtomVec {
public:
AtomVecBond(class LAMMPS *);
~AtomVecBond();
int pack_restart(int, double *);
int unpack_restart(double *);
void data_atom(double *, imageint, char **);
void pack_restart_pre(int);
void pack_restart_post(int);
void unpack_restart_init(int);
void data_atom_post(int);
private:
int any_bond_negative;
int bond_per_atom;
int *bond_negative;
};

81
src/MOLECULE/atom_vec_full.cpp
View File

@ -89,11 +89,10 @@ AtomVecFull::~AtomVecFull()
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file
modify/unmodify values for default AtomVec::pack_restart() to pack
modify values for AtomVec::pack_restart() to pack
------------------------------------------------------------------------- */
int AtomVecFull::pack_restart(int i, double *buf)
void AtomVecFull::pack_restart_pre(int i)
{
// insure negative vectors are needed length
@ -164,59 +163,63 @@ int AtomVecFull::pack_restart(int i, double *buf)
any_improper_negative = 1;
} else improper_negative[m] = 0;
}
// perform the pack with adjusted values
int n = AtomVec::pack_restart(i,buf);
// restore the flagged types to their negative values
if (any_bond_negative) {
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
if (any_dihedral_negative) {
for (int m = 0; m < num_dihedral[i]; m++)
if (dihedral_negative[m]) dihedral_type[i][m] = -dihedral_type[i][m];
}
if (any_improper_negative) {
for (int m = 0; m < num_improper[i]; m++)
if (improper_negative[m]) improper_type[i][m] = -improper_type[i][m];
}
return n;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
initialize other atom quantities
unmodify values packed by AtomVec::pack_restart()
------------------------------------------------------------------------- */
int AtomVecFull::unpack_restart(double *buf)
void AtomVecFull::pack_restart_post(int i)
{
AtomVec::unpack_restart(buf);
int ilocal = atom->nlocal-1;
// restore the flagged types to their negative values
if (any_bond_negative) {
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
int *num_angle = atom->num_angle;
int **angle_type = atom->angle_type;
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
if (any_dihedral_negative) {
int *num_dihedral = atom->num_dihedral;
int **dihedral_type = atom->dihedral_type;
for (int m = 0; m < num_dihedral[i]; m++)
if (dihedral_negative[m]) dihedral_type[i][m] = -dihedral_type[i][m];
}
if (any_improper_negative) {
int *num_improper = atom->num_improper;
int **improper_type = atom->improper_type;
for (int m = 0; m < num_improper[i]; m++)
if (improper_negative[m]) improper_type[i][m] = -improper_type[i][m];
}
}
/* ----------------------------------------------------------------------
initialize other atom quantities after AtomVec::unpack_restart()
------------------------------------------------------------------------- */
void AtomVecFull::unpack_restart_init(int ilocal)
{
atom->nspecial[ilocal][0] = 0;
atom->nspecial[ilocal][1] = 0;
atom->nspecial[ilocal][2] = 0;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecFull::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
atom->num_bond[ilocal] = 0;
atom->num_angle[ilocal] = 0;
atom->num_dihedral[ilocal] = 0;

9
src/MOLECULE/atom_vec_full.h
View File

@ -28,11 +28,14 @@ class AtomVecFull : public AtomVec {
public:
AtomVecFull(class LAMMPS *);
~AtomVecFull();
int pack_restart(int, double *);
int unpack_restart(double *);
void data_atom(double *, imageint, char **);
void pack_restart_pre(int);
void pack_restart_post(int);
void unpack_restart_init(int);
void data_atom_post(int);
private:
int any_bond_negative,any_angle_negative,
any_dihedral_negative,any_improper_negative;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative;
};

81
src/MOLECULE/atom_vec_molecular.cpp
View File

@ -89,11 +89,10 @@ AtomVecMolecular::~AtomVecMolecular()
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file
modify/unmodify values for default AtomVec::pack_restart() to pack
modify values for AtomVec::pack_restart() to pack
------------------------------------------------------------------------- */
int AtomVecMolecular::pack_restart(int i, double *buf)
void AtomVecMolecular::pack_restart_pre(int i)
{
// insure negative vectors are needed length
@ -164,59 +163,63 @@ int AtomVecMolecular::pack_restart(int i, double *buf)
any_improper_negative = 1;
} else improper_negative[m] = 0;
}
// perform the pack with adjusted values
int n = AtomVec::pack_restart(i,buf);
// restore the flagged types to their negative values
if (any_bond_negative) {
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
if (any_dihedral_negative) {
for (int m = 0; m < num_dihedral[i]; m++)
if (dihedral_negative[m]) dihedral_type[i][m] = -dihedral_type[i][m];
}
if (any_improper_negative) {
for (int m = 0; m < num_improper[i]; m++)
if (improper_negative[m]) improper_type[i][m] = -improper_type[i][m];
}
return n;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
initialize other atom quantities
unmodify values packed by AtomVec::pack_restart()
------------------------------------------------------------------------- */
int AtomVecMolecular::unpack_restart(double *buf)
void AtomVecMolecular::pack_restart_post(int i)
{
AtomVec::unpack_restart(buf);
int ilocal = atom->nlocal-1;
// restore the flagged types to their negative values
if (any_bond_negative) {
int *num_bond = atom->num_bond;
int **bond_type = atom->bond_type;
for (int m = 0; m < num_bond[i]; m++)
if (bond_negative[m]) bond_type[i][m] = -bond_type[i][m];
}
if (any_angle_negative) {
int *num_angle = atom->num_angle;
int **angle_type = atom->angle_type;
for (int m = 0; m < num_angle[i]; m++)
if (angle_negative[m]) angle_type[i][m] = -angle_type[i][m];
}
if (any_dihedral_negative) {
int *num_dihedral = atom->num_dihedral;
int **dihedral_type = atom->dihedral_type;
for (int m = 0; m < num_dihedral[i]; m++)
if (dihedral_negative[m]) dihedral_type[i][m] = -dihedral_type[i][m];
}
if (any_improper_negative) {
int *num_improper = atom->num_improper;
int **improper_type = atom->improper_type;
for (int m = 0; m < num_improper[i]; m++)
if (improper_negative[m]) improper_type[i][m] = -improper_type[i][m];
}
}
/* ----------------------------------------------------------------------
initialize other atom quantities after AtomVec::unpack_restart()
------------------------------------------------------------------------- */
void AtomVecMolecular::unpack_restart_init(int ilocal)
{
atom->nspecial[ilocal][0] = 0;
atom->nspecial[ilocal][1] = 0;
atom->nspecial[ilocal][2] = 0;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecMolecular::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
atom->num_bond[ilocal] = 0;
atom->num_angle[ilocal] = 0;
atom->num_dihedral[ilocal] = 0;

9
src/MOLECULE/atom_vec_molecular.h
View File

@ -28,11 +28,14 @@ class AtomVecMolecular : public AtomVec {
public:
AtomVecMolecular(class LAMMPS *);
~AtomVecMolecular();
int pack_restart(int, double *);
int unpack_restart(double *);
void data_atom(double *, imageint, char **);
void pack_restart_pre(int);
void pack_restart_post(int);
void unpack_restart_init(int);
void data_atom_post(int);
private:
int any_bond_negative,any_angle_negative,
any_dihedral_negative,any_improper_negative;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative;
};

17
src/MOLECULE/atom_vec_template.cpp
View File

@ -97,29 +97,22 @@ void AtomVecTemplate::process_args(int narg, char **arg)
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
modify what default AtomVec::create_atom() just created
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecTemplate::create_atom(int itype, double *coord)
void AtomVecTemplate::create_atom_post(int ilocal)
{
AtomVec::create_atom(itype,coord);
int ilocal = atom->nlocal-1;
atom->molindex[ilocal] = -1;
atom->molatom[ilocal] = -1;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
error check what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecTemplate::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
int molindex = atom->molindex[ilocal];
int molatom = atom->molatom[ilocal];

4
src/MOLECULE/atom_vec_template.h
View File

@ -28,8 +28,8 @@ class AtomVecTemplate : public AtomVec {
public:
AtomVecTemplate(class LAMMPS *);
void process_args(int, char **);
void create_atom(int, double *);
void data_atom(double *, imageint, char **);
void create_atom_post(int);
void data_atom_post(int);
};
}

14
src/PERI/atom_vec_peri.cpp
View File

@ -88,20 +88,16 @@ void AtomVecPeri::create_atom(int itype, double *coord)
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecPeri::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
atom->s0[ilocal] = DBL_MAX;
atom->x0[ilocal][0] = coord[0];
atom->x0[ilocal][1] = coord[1];
atom->x0[ilocal][2] = coord[2];
atom->x0[ilocal][0] = atom->x[ilocal][0];
atom->x0[ilocal][1] = atom->x[ilocal][1];
atom->x0[ilocal][2] = atom->x[ilocal][2];
if (atom->rmass[ilocal] <= 0.0)
error->one(FLERR,"Invalid mass in Atoms section of data file");

2
src/PERI/atom_vec_peri.h
View File

@ -28,7 +28,7 @@ class AtomVecPeri : public AtomVec {
public:
AtomVecPeri(class LAMMPS *);
void create_atom(int, double *);
void data_atom(double *, imageint, char **);
void data_atom_post(int);
int property_atom(char *);
void pack_property_atom(int, double *, int, int);
};

34
src/SPIN/atom_vec_spin.cpp
View File

@ -62,25 +62,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
double *sp = atom->sp[ilocal];
double inorm = 1.0/sqrt(sp[0]*sp[0] + sp[1]*sp[1] + sp[2]*sp[2]);
sp[0] *= inorm;
sp[1] *= inorm;
sp[2] *= inorm;
}
/* ----------------------------------------------------------------------
clear all forces (mech and mag)
clear all forces (mechanical and magnetic)
------------------------------------------------------------------------- */
void AtomVecSpin::force_clear(int /*n*/, size_t nbytes)
@ -89,3 +71,17 @@ void AtomVecSpin::force_clear(int /*n*/, size_t nbytes)
memset(&atom->fm[0][0],0,3*nbytes);
memset(&atom->fm_long[0][0],0,3*nbytes);
}
/* ----------------------------------------------------------------------
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSpin::data_atom_post(int ilocal)
{
double *sp = atom->sp[ilocal];
double inorm = 1.0/sqrt(sp[0]*sp[0] + sp[1]*sp[1] + sp[2]*sp[2]);
sp[0] *= inorm;
sp[1] *= inorm;
sp[2] *= inorm;
}

2
src/SPIN/atom_vec_spin.h
View File

@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class AtomVecSpin : public AtomVec {
public:
AtomVecSpin(class LAMMPS *);
void data_atom(double *, imageint, char **);
void force_clear(int, size_t);
void data_atom_post(int);
};
}

1
src/atom.cpp
View File

@ -2498,3 +2498,4 @@ bigint Atom::memory_usage()
return bytes;
}

490
src/atom_vec.cpp
View File

@ -145,223 +145,6 @@ void AtomVec::init()
error->all(FLERR,"KOKKOS package requires a kokkos enabled atom_style");
}
/* ----------------------------------------------------------------------
process field strings to initialize data structs for all other methods
------------------------------------------------------------------------- */
void AtomVec::setup_fields()
{
int n,cols;
if (!fields_data_atom)
error->all(FLERR,"Atom style requires fields_data_atom");
// process field strings
// return # of fields and matching index into atom->peratom (in Method struct)
ngrow = process_fields(fields_grow,default_grow,&mgrow);
ncopy = process_fields(fields_copy,default_copy,&mcopy);
ncomm = process_fields(fields_comm,default_comm,&mcomm);
ncomm_vel = process_fields(fields_comm_vel,default_comm_vel,&mcomm_vel);
nreverse = process_fields(fields_reverse,default_reverse,&mreverse);
nborder = process_fields(fields_border,default_border,&mborder);
nborder_vel = process_fields(fields_border_vel,default_border_vel,&mborder_vel);
nexchange = process_fields(fields_exchange,default_exchange,&mexchange);
nrestart = process_fields(fields_restart,default_restart,&mrestart);
ncreate = process_fields(fields_create,default_create,&mcreate);
ndata_atom = process_fields(fields_data_atom,default_data_atom,&mdata_atom);
ndata_vel = process_fields(fields_data_vel,default_data_vel,&mdata_vel);
// populate field-based data struct for each method to use
create_method(ngrow,&mgrow);
create_method(ncopy,&mcopy);
create_method(ncomm,&mcomm);
create_method(ncomm_vel,&mcomm_vel);
create_method(nreverse,&mreverse);
create_method(nborder,&mborder);
create_method(nborder_vel,&mborder_vel);
create_method(nexchange,&mexchange);
create_method(nrestart,&mrestart);
create_method(ncreate,&mcreate);
create_method(ndata_atom,&mdata_atom);
create_method(ndata_vel,&mdata_vel);
// create threads data struct for grow and memory_usage to use
threads = new int[ngrow];
for (int i = 0; i < ngrow; i++) {
Atom::PerAtom *field = &atom->peratom[mgrow.index[i]];
if (field->threadflag) threads[i] = nthreads;
else threads[i] = 1;
}
// set style-specific variables
// NOTE: check for others vars in atom_vec.cpp/h ??
if (ncomm == 0) comm_x_only = 1;
else comm_x_only = 0;
if (nreverse == 0) comm_f_only = 1;
else comm_f_only = 0;
size_forward = 3;
for (n = 0; n < ncomm; n++) {
cols = mcomm.cols[n];
if (cols == 0) size_forward++;
else size_forward += cols;
}
size_reverse = 3;
for (n = 0; n < nreverse; n++) {
cols = mreverse.cols[n];
if (cols == 0) size_reverse++;
else size_reverse += cols;
}
size_border = 6;
for (n = 0; n < nborder; n++) {
cols = mborder.cols[n];
if (cols == 0) size_border++;
else size_border += cols;
}
size_velocity = 3;
for (n = 0; n < ncomm_vel; n++) {
cols = mcomm_vel.cols[n];
if (cols == 0) size_velocity++;
else size_velocity += cols;
}
size_data_atom = 0;
for (n = 0; n < ndata_atom; n++) {
cols = mdata_atom.cols[n];
if (strcmp(atom->peratom[mdata_atom.index[n]].name,"x") == 0)
xcol_data = size_data_atom + 1;
if (cols == 0) size_data_atom++;
else size_data_atom += cols;
}
size_data_vel = 4;
for (n = 0; n < ndata_vel; n++) {
cols = mdata_vel.cols[n];
if (cols == 0) size_data_vel++;
else size_data_vel += cols;
}
}
/* ----------------------------------------------------------------------
process a single field string
------------------------------------------------------------------------- */
int AtomVec::process_fields(char *list, const char *default_list, Method *method)
{
int i,n;
char match[128];
if (list == NULL) {
method->index = NULL;
return 0;
}
// make copy of list of fields so can tokenize it
n = strlen(list) + 1;
char *copy = new char[n];
strcpy(copy,list);
int nfield = atom->count_words(copy);
int *index = new int[nfield];
Atom::PerAtom *peratom = atom->peratom;
int nperatom = atom->nperatom;
nfield = 0;
char *field = strtok(copy," ");
while (field) {
// find field in master Atom::peratom list
for (i = 0; i < nperatom; i++)
if (strcmp(field,peratom[i].name) == 0) break;
if (i == nperatom) error->all(FLERR,"Atom_style unrecognized peratom field");
index[nfield++] = i;
// error if field is in default list or appears multiple times
sprintf(match," %s ",field);
if (strstr(default_list,match))
error->all(FLERR,"Atom_style repeat of default peratom field");
for (i = 0; i < nfield-1; i++)
if (index[i] == index[nfield-1])
error->all(FLERR,"Atom_style duplicated peratom field");
field = strtok(NULL," ");
}
delete [] copy;
method->index = index;
return nfield;
}
/* ----------------------------------------------------------------------
create a method data structs for processing fields
------------------------------------------------------------------------- */
void AtomVec::create_method(int nfield, Method *method)
{
method->pdata = new void*[nfield];
method->datatype = new int[nfield];
method->cols = new int[nfield];
method->maxcols = new int*[nfield];
method->collength = new int[nfield];
method->plength = new void*[nfield];
for (int i = 0; i < nfield; i++) {
Atom::PerAtom *field = &atom->peratom[method->index[i]];
method->pdata[i] = (void *) field->address;
method->datatype[i] = field->datatype;
method->cols[i] = field->cols;
if (method->cols[i] < 0) {
method->maxcols[i] = field->address_maxcols;
method->collength[i] = field->collength;
method->plength[i] = field->address_length;
}
}
}
/* ----------------------------------------------------------------------
free memory in a method data structs
------------------------------------------------------------------------- */
void AtomVec::init_method(Method *method)
{
method->pdata = NULL;
method->datatype = NULL;
method->cols = NULL;
method->maxcols = NULL;
method->collength = NULL;
method->plength = NULL;
method->index = NULL;
}
/* ----------------------------------------------------------------------
free memory in a method data structs
------------------------------------------------------------------------- */
void AtomVec::destroy_method(Method *method)
{
delete [] method->pdata;
delete [] method->datatype;
delete [] method->cols;
delete [] method->maxcols;
delete [] method->collength;
delete [] method->plength;
delete [] method->index;
}
/* ----------------------------------------------------------------------
grow nmax so it is a multiple of DELTA
------------------------------------------------------------------------- */
@ -446,18 +229,6 @@ void AtomVec::grow(int n)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
}
/* ----------------------------------------------------------------------
reset local array ptrs
------------------------------------------------------------------------- */
void AtomVec::grow_reset()
{
// NOTE: is this method needed anymore
tag = atom->tag; type = atom->type;
mask = atom->mask; image = atom->image;
x = atom->x; v = atom->v; f = atom->f;
}
/* ----------------------------------------------------------------------
copy atom I info to atom J
------------------------------------------------------------------------- */
@ -1614,6 +1385,10 @@ int AtomVec::pack_restart(int i, double *buf)
int mm,nn,datatype,cols,collength,ncols;
void *pdata,*plength;
// if needed, change values before packing
pack_restart_pre(i);
int m = 1;
buf[m++] = x[i][0];
buf[m++] = x[i][1];
@ -1684,6 +1459,12 @@ int AtomVec::pack_restart(int i, double *buf)
}
}
// if needed, restore values after packing
pack_restart_post(i);
// invoke fixes which store peratom restart info
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
@ -1777,6 +1558,12 @@ int AtomVec::unpack_restart(double *buf)
}
}
// if needed, initialize other peratom values
unpack_restart_init(nlocal);
// store extra restart info which fixes can unpack when instantiated
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (buf[0]) - m;
@ -1812,7 +1599,7 @@ void AtomVec::create_atom(int itype, double *coord)
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
// special-case initialization for some fields
// initialization additional fields
for (n = 0; n < ncreate; n++) {
pdata = mcreate.pdata[n];
@ -1848,12 +1635,16 @@ void AtomVec::create_atom(int itype, double *coord)
}
}
// if needed, initialize other peratom values
create_atom_post(nlocal);
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
initialize other atom quantities
initialize other peratom quantities
------------------------------------------------------------------------- */
void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
@ -1919,6 +1710,10 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
if (atom->type[nlocal] <= 0 || atom->type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
// if needed, modify unpacked values or initialize other peratom values
data_atom_post(nlocal);
atom->nlocal++;
}
@ -1933,6 +1728,11 @@ void AtomVec::pack_data(double **buf)
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
// if needed, change values before packing
pack_data_pre(i);
j = 0;
for (n = 0; n < ndata_atom; n++) {
pdata = mdata_atom.pdata[n];
@ -1971,6 +1771,10 @@ void AtomVec::pack_data(double **buf)
buf[i][j++] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
buf[i][j++] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
buf[i][j++] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
// if needed, restore values after packing
pack_data_post(i);
}
}
@ -2493,3 +2297,227 @@ bigint AtomVec::memory_usage()
return bytes;
}
// ----------------------------------------------------------------------
// internal methods
// ----------------------------------------------------------------------
/* ----------------------------------------------------------------------
process field strings to initialize data structs for all other methods
------------------------------------------------------------------------- */
void AtomVec::setup_fields()
{
int n,cols;
if (!fields_data_atom)
error->all(FLERR,"Atom style requires fields_data_atom");
if (strstr(fields_data_atom,"id ") != fields_data_atom)
error->all(FLERR,"Atom style fields_data_atom must have id as first field");
// process field strings
// return # of fields and matching index into atom->peratom (in Method struct)
ngrow = process_fields(fields_grow,default_grow,&mgrow);
ncopy = process_fields(fields_copy,default_copy,&mcopy);
ncomm = process_fields(fields_comm,default_comm,&mcomm);
ncomm_vel = process_fields(fields_comm_vel,default_comm_vel,&mcomm_vel);
nreverse = process_fields(fields_reverse,default_reverse,&mreverse);
nborder = process_fields(fields_border,default_border,&mborder);
nborder_vel = process_fields(fields_border_vel,default_border_vel,&mborder_vel);
nexchange = process_fields(fields_exchange,default_exchange,&mexchange);
nrestart = process_fields(fields_restart,default_restart,&mrestart);
ncreate = process_fields(fields_create,default_create,&mcreate);
ndata_atom = process_fields(fields_data_atom,default_data_atom,&mdata_atom);
ndata_vel = process_fields(fields_data_vel,default_data_vel,&mdata_vel);
// populate field-based data struct for each method to use
create_method(ngrow,&mgrow);
create_method(ncopy,&mcopy);
create_method(ncomm,&mcomm);
create_method(ncomm_vel,&mcomm_vel);
create_method(nreverse,&mreverse);
create_method(nborder,&mborder);
create_method(nborder_vel,&mborder_vel);
create_method(nexchange,&mexchange);
create_method(nrestart,&mrestart);
create_method(ncreate,&mcreate);
create_method(ndata_atom,&mdata_atom);
create_method(ndata_vel,&mdata_vel);
// create threads data struct for grow and memory_usage to use
threads = new int[ngrow];
for (int i = 0; i < ngrow; i++) {
Atom::PerAtom *field = &atom->peratom[mgrow.index[i]];
if (field->threadflag) threads[i] = nthreads;
else threads[i] = 1;
}
// set style-specific variables
// NOTE: check for others vars in atom_vec.cpp/h ??
// NOTE: need to set maxexchange, e.g for style hybrid?
if (ncomm == 0) comm_x_only = 1;
else comm_x_only = 0;
if (nreverse == 0) comm_f_only = 1;
else comm_f_only = 0;
size_forward = 3;
for (n = 0; n < ncomm; n++) {
cols = mcomm.cols[n];
if (cols == 0) size_forward++;
else size_forward += cols;
}
size_reverse = 3;
for (n = 0; n < nreverse; n++) {
cols = mreverse.cols[n];
if (cols == 0) size_reverse++;
else size_reverse += cols;
}
size_border = 6;
for (n = 0; n < nborder; n++) {
cols = mborder.cols[n];
if (cols == 0) size_border++;
else size_border += cols;
}
size_velocity = 3;
for (n = 0; n < ncomm_vel; n++) {
cols = mcomm_vel.cols[n];
if (cols == 0) size_velocity++;
else size_velocity += cols;
}
size_data_atom = 0;
for (n = 0; n < ndata_atom; n++) {
cols = mdata_atom.cols[n];
if (strcmp(atom->peratom[mdata_atom.index[n]].name,"x") == 0)
xcol_data = size_data_atom + 1;
if (cols == 0) size_data_atom++;
else size_data_atom += cols;
}
size_data_vel = 4;
for (n = 0; n < ndata_vel; n++) {
cols = mdata_vel.cols[n];
if (cols == 0) size_data_vel++;
else size_data_vel += cols;
}
}
/* ----------------------------------------------------------------------
process a single field string
------------------------------------------------------------------------- */
int AtomVec::process_fields(char *list, const char *default_list, Method *method)
{
int i,n;
char match[128];
if (list == NULL) {
method->index = NULL;
return 0;
}
// make copy of list of fields so can tokenize it
n = strlen(list) + 1;
char *copy = new char[n];
strcpy(copy,list);
int nfield = atom->count_words(copy);
int *index = new int[nfield];
Atom::PerAtom *peratom = atom->peratom;
int nperatom = atom->nperatom;
nfield = 0;
char *field = strtok(copy," ");
while (field) {
// find field in master Atom::peratom list
for (i = 0; i < nperatom; i++)
if (strcmp(field,peratom[i].name) == 0) break;
if (i == nperatom) error->all(FLERR,"Atom_style unrecognized peratom field");
index[nfield++] = i;
// error if field is in default list or appears multiple times
sprintf(match," %s ",field);
if (strstr(default_list,match))
error->all(FLERR,"Atom_style repeat of default peratom field");
for (i = 0; i < nfield-1; i++)
if (index[i] == index[nfield-1])
error->all(FLERR,"Atom_style duplicated peratom field");
field = strtok(NULL," ");
}
delete [] copy;
method->index = index;
return nfield;
}
/* ----------------------------------------------------------------------
create a method data structs for processing fields
------------------------------------------------------------------------- */
void AtomVec::create_method(int nfield, Method *method)
{
method->pdata = new void*[nfield];
method->datatype = new int[nfield];
method->cols = new int[nfield];
method->maxcols = new int*[nfield];
method->collength = new int[nfield];
method->plength = new void*[nfield];
for (int i = 0; i < nfield; i++) {
Atom::PerAtom *field = &atom->peratom[method->index[i]];
method->pdata[i] = (void *) field->address;
method->datatype[i] = field->datatype;
method->cols[i] = field->cols;
if (method->cols[i] < 0) {
method->maxcols[i] = field->address_maxcols;
method->collength[i] = field->collength;
method->plength[i] = field->address_length;
}
}
}
/* ----------------------------------------------------------------------
free memory in a method data structs
------------------------------------------------------------------------- */
void AtomVec::init_method(Method *method)
{
method->pdata = NULL;
method->datatype = NULL;
method->cols = NULL;
method->maxcols = NULL;
method->collength = NULL;
method->plength = NULL;
method->index = NULL;
}
/* ----------------------------------------------------------------------
free memory in a method data structs
------------------------------------------------------------------------- */
void AtomVec::destroy_method(Method *method)
{
delete [] method->pdata;
delete [] method->datatype;
delete [] method->cols;
delete [] method->maxcols;
delete [] method->collength;
delete [] method->plength;
delete [] method->index;
}

51
src/atom_vec.h
View File

@ -49,60 +49,68 @@ class AtomVec : protected Pointers {
int nargcopy; // copy of command-line args for atom_style command
char **argcopy; // used when AtomVec is realloced (restart,replicate)
// additional list of peratom fields operated on by different methods
// set by child styles
char *fields_grow,*fields_copy;
char *fields_comm,*fields_comm_vel,*fields_reverse;
char *fields_border,*fields_border_vel;
char *fields_exchange,*fields_restart;
char *fields_create,*fields_data_atom,*fields_data_vel;
// methods
AtomVec(class LAMMPS *);
virtual ~AtomVec();
void store_args(int, char **);
virtual void process_args(int, char **);
virtual void init();
virtual void force_clear(int, size_t) {}
void grow(int);
void grow_reset();
void copy(int, int, int);
void clear_bonus() {}
void force_clear(int, size_t) {}
int pack_comm(int, int *, double *, int, int *);
int pack_comm_vel(int, int *, double *, int, int *);
int pack_comm_hybrid(int, int *, double *) {return 0;}
void unpack_comm(int, int, double *);
void unpack_comm_vel(int, int, double *);
int unpack_comm_hybrid(int, int, double *) {return 0;}
int pack_reverse(int, int, double *);
int pack_reverse_hybrid(int, int, double *) {return 0;}
void unpack_reverse(int, int *, double *);
int unpack_reverse_hybrid(int, int *, double *) {return 0;}
int pack_border(int, int *, double *, int, int *);
int pack_border_vel(int, int *, double *, int, int *);
int pack_border_hybrid(int, int *, double *) {return 0;}
void unpack_border(int, int, double *);
void unpack_border_vel(int, int, double *);
int unpack_border_hybrid(int, int, double *) {return 0;}
int pack_exchange(int, double *);
int unpack_exchange(double *);
int size_restart();
virtual int pack_restart(int, double *);
virtual int unpack_restart(double *);
virtual void pack_restart_pre(int) {}
int pack_restart(int, double *);
virtual void pack_restart_post(int) {}
int unpack_restart(double *);
virtual void unpack_restart_init(int) {}
virtual void create_atom(int, double *);
void create_atom(int, double *);
virtual void create_atom_post(int) {}
void data_atom(double *, imageint, char **);
virtual void data_atom_post(int) {}
virtual void data_atom(double *, imageint, char **);
void data_atom_bonus(int, char **) {}
int data_atom_hybrid(int, char **) {return 0;}
void data_vel(int, char **);
int data_vel_hybrid(int, char **) {return 0;}
virtual void pack_data_pre(int) {}
void pack_data(double **);
virtual void pack_data_post(int) {}
int pack_data_hybrid(int, double *) {return 0;}
void write_data(FILE *, int, double **);
int write_data_hybrid(FILE *, double *) {return 0;}
void pack_vel(double **);
int pack_vel_hybrid(int, double *) {return 0;}
void write_vel(FILE *, int, double **);
int write_vel_hybrid(FILE *, double *) {return 0;}
int pack_bond(tagint **);
void write_bond(FILE *, int, tagint **, int);
@ -129,18 +137,15 @@ class AtomVec : protected Pointers {
imageint *image;
double **x,**v,**f;
// standard list of peratom fields always operated on by different methods
// common to all styles, so not listed in field strings
const char *default_grow,*default_copy;
const char *default_comm,*default_comm_vel,*default_reverse;
const char *default_border,*default_border_vel;
const char *default_exchange,*default_restart;
const char *default_create,*default_data_atom,*default_data_vel;
char *fields_grow,*fields_copy;
char *fields_comm,*fields_comm_vel,*fields_reverse;
char *fields_border,*fields_border_vel;
char *fields_exchange,*fields_restart;
char *fields_create,*fields_data_atom,*fields_data_vel;
struct Method {
void **pdata;
int *datatype;

959
src/atom_vec_hybrid.cpp
View File

@ -35,6 +35,15 @@ AtomVecHybrid::~AtomVecHybrid()
delete [] styles;
for (int k = 0; k < nstyles; k++) delete [] keywords[k];
delete [] keywords;
// these strings will be concatenated from sub-style strings
// fields_data_atom must start with fields common to all styles
fields_grow = fields_copy = fields_comm = fields_comm_vel = NULL;
fields_reverse = fields_border = fields_border_vel = NULL;
fields_exchange = fields_restart = fields_create = NULL;
fields_data_atom = (char *) "id type x";
fields_data_vel = NULL;
}
/* ----------------------------------------------------------------------
@ -81,51 +90,49 @@ void AtomVecHybrid::process_args(int narg, char **arg)
for (int i = 0; i < nallstyles; i++) delete [] allstyles[i];
delete [] allstyles;
// hybrid settings are MAX or MIN of sub-style settings
// hybrid sizes are minimal values plus extra values for each sub-style
// concatenate field strings from all sub-styles
molecular = 0;
comm_x_only = comm_f_only = 1;
concatenate_fields();
size_forward = 3;
size_reverse = 3;
size_border = 6;
size_data_atom = 5;
size_data_vel = 4;
xcol_data = 3;
maxexchange = 0;
// parent AtomVec will now operate on concatenated fields
setup_fields();
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::concatenate_fields()
{
for (int k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == 1 && molecular == 2) ||
(styles[k]->molecular == 2 && molecular == 1))
error->all(FLERR,"Cannot mix molecular and molecule template "
"atom styles");
molecular = MAX(molecular,styles[k]->molecular);
bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow);
angles_allow = MAX(angles_allow,styles[k]->angles_allow);
dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow);
impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow);
mass_type = MAX(mass_type,styles[k]->mass_type);
dipole_type = MAX(dipole_type,styles[k]->dipole_type);
forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag);
if (styles[k]->molecular == 2) onemols = styles[k]->onemols;
comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only);
comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only);
size_forward += styles[k]->size_forward - 3;
size_reverse += styles[k]->size_reverse - 3;
size_border += styles[k]->size_border - 6;
size_data_atom += styles[k]->size_data_atom - 5;
size_data_vel += styles[k]->size_data_vel - 4;
maxexchange += styles[k]->maxexchange;
concatenate(fields_grow,styles[k]->fields_grow);
concatenate(fields_copy,styles[k]->fields_copy);
concatenate(fields_comm,styles[k]->fields_comm);
concatenate(fields_comm_vel,styles[k]->fields_comm_vel);
concatenate(fields_reverse,styles[k]->fields_reverse);
concatenate(fields_border,styles[k]->fields_border);
concatenate(fields_border_vel,styles[k]->fields_border_vel);
concatenate(fields_exchange,styles[k]->fields_exchange);
concatenate(fields_restart,styles[k]->fields_restart);
concatenate(fields_create,styles[k]->fields_create);
concatenate(fields_data_atom,styles[k]->fields_data_atom);
concatenate(fields_data_vel,styles[k]->fields_data_vel);
}
}
size_velocity = 3;
if (atom->omega_flag) size_velocity += 3;
if (atom->angmom_flag) size_velocity += 3;
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::concatenate(char *&root, char *add)
{
/*
char **rootwords,**addwords;
int nroot = parse(root,rootwords);
int nadd = parse(add,addwords);
for (int iadd = 0; iadd < nadd; iadd++) {
if (check(addwords[iadd],nroot,rootwords)) continue;
addone(addwords[iadd],nroot,rootwords);
}
*/
}
/* ---------------------------------------------------------------------- */
@ -136,76 +143,6 @@ void AtomVecHybrid::init()
for (int k = 0; k < nstyles; k++) styles[k]->init();
}
/* ----------------------------------------------------------------------
grow atom arrays
n = 0 grows arrays by a chunk
n > 0 allocates arrays to size n
------------------------------------------------------------------------- */
void AtomVecHybrid::grow(int n)
{
if (n == 0) grow_nmax();
else nmax = n;
atom->nmax = nmax;
if (nmax < 0 || nmax > MAXSMALLINT)
error->one(FLERR,"Per-processor system is too big");
// sub-styles perform all reallocation
// turn off nextra_grow so hybrid can do that once below
int tmp = atom->nextra_grow;
atom->nextra_grow = 0;
for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax);
atom->nextra_grow = tmp;
// insure hybrid local ptrs and sub-style ptrs are up to date
// for sub-styles, do this in case
// multiple sub-style reallocs of same array occurred
grow_reset();
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
}
/* ----------------------------------------------------------------------
reset local array ptrs
------------------------------------------------------------------------- */
void AtomVecHybrid::grow_reset()
{
tag = atom->tag; type = atom->type;
mask = atom->mask; image = atom->image;
x = atom->x; v = atom->v; f = atom->f;
omega = atom->omega; angmom = atom->angmom;
for (int k = 0; k < nstyles; k++) styles[k]->grow_reset();
}
/* ----------------------------------------------------------------------
copy atom I info to atom J for all sub-styles
------------------------------------------------------------------------- */
void AtomVecHybrid::copy(int i, int j, int delflag)
{
int tmp = atom->nextra_grow;
atom->nextra_grow = 0;
for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag);
atom->nextra_grow = tmp;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::clear_bonus()
{
for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus();
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::force_clear(int n, size_t nbytes)
@ -214,799 +151,6 @@ void AtomVecHybrid::force_clear(int n, size_t nbytes)
if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes);
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,k,m;
double dx,dy,dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
dz = pbc[2]*domain->zprd;
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
}
}
// pack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_comm_vel(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,k,m;
double dx,dy,dz,dvx,dvy,dvz;
int omega_flag = atom->omega_flag;
int angmom_flag = atom->angmom_flag;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
dz = pbc[2]*domain->zprd;
}
if (!deform_vremap) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
} else {
dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
dvz = pbc[2]*h_rate[2];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
if (mask[i] & deform_groupbit) {
buf[m++] = v[j][0] + dvx;
buf[m++] = v[j][1] + dvy;
buf[m++] = v[j][2] + dvz;
} else {
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
}
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
}
}
// pack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_comm(int n, int first, double *buf)
{
int i,k,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
}
// unpack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_comm_vel(int n, int first, double *buf)
{
int i,k,m,last;
int omega_flag = atom->omega_flag;
int angmom_flag = atom->angmom_flag;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
v[i][0] = buf[m++];
v[i][1] = buf[m++];
v[i][2] = buf[m++];
if (omega_flag) {
omega[i][0] = buf[m++];
omega[i][1] = buf[m++];
omega[i][2] = buf[m++];
}
if (angmom_flag) {
angmom[i][0] = buf[m++];
angmom[i][1] = buf[m++];
angmom[i][2] = buf[m++];
}
}
// unpack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_reverse(int n, int first, double *buf)
{
int i,k,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = f[i][0];
buf[m++] = f[i][1];
buf[m++] = f[i][2];
}
// pack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_reverse(int n, int *list, double *buf)
{
int i,j,k,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
f[j][0] += buf[m++];
f[j][1] += buf[m++];
f[j][2] += buf[m++];
}
// unpack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]);
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_border(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,k,m;
double dx,dy,dz;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0];
dy = pbc[1];
dz = pbc[2];
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
}
}
// pack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_border_hybrid(n,list,&buf[m]);
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
int AtomVecHybrid::pack_border_vel(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
int i,j,k,m;
double dx,dy,dz,dvx,dvy,dvz;
int omega_flag = atom->omega_flag;
int angmom_flag = atom->angmom_flag;
m = 0;
if (pbc_flag == 0) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
} else {
if (domain->triclinic == 0) {
dx = pbc[0]*domain->xprd;
dy = pbc[1]*domain->yprd;
dz = pbc[2]*domain->zprd;
} else {
dx = pbc[0];
dy = pbc[1];
dz = pbc[2];
}
if (!deform_vremap) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
} else {
dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
dvz = pbc[2]*h_rate[2];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0] + dx;
buf[m++] = x[j][1] + dy;
buf[m++] = x[j][2] + dz;
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
if (mask[i] & deform_groupbit) {
buf[m++] = v[j][0] + dvx;
buf[m++] = v[j][1] + dvy;
buf[m++] = v[j][2] + dvz;
} else {
buf[m++] = v[j][0];
buf[m++] = v[j][1];
buf[m++] = v[j][2];
}
if (omega_flag) {
buf[m++] = omega[j][0];
buf[m++] = omega[j][1];
buf[m++] = omega[j][2];
}
if (angmom_flag) {
buf[m++] = angmom[j][0];
buf[m++] = angmom[j][1];
buf[m++] = angmom[j][2];
}
}
}
}
// pack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_border_hybrid(n,list,&buf[m]);
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_border(int n, int first, double *buf)
{
int i,k,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
if (i == nmax) grow(0);
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
}
// unpack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->
unpack_border(n,first,&buf[m]);
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::unpack_border_vel(int n, int first, double *buf)
{
int i,k,m,last;
int omega_flag = atom->omega_flag;
int angmom_flag = atom->angmom_flag;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
if (i == nmax) grow(0);
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
v[i][0] = buf[m++];
v[i][1] = buf[m++];
v[i][2] = buf[m++];
if (omega_flag) {
omega[i][0] = buf[m++];
omega[i][1] = buf[m++];
omega[i][2] = buf[m++];
}
if (angmom_flag) {
angmom[i][0] = buf[m++];
angmom[i][1] = buf[m++];
angmom[i][2] = buf[m++];
}
}
// unpack sub-style contributions as contiguous chunks
for (k = 0; k < nstyles; k++)
m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);
if (atom->nextra_border)
for (int iextra = 0; iextra < atom->nextra_border; iextra++)
m += modify->fix[atom->extra_border[iextra]]->
unpack_border(n,first,&buf[m]);
}
/* ----------------------------------------------------------------------
pack data for atom I for sending to another proc
pack each sub-style one after the other
------------------------------------------------------------------------- */
int AtomVecHybrid::pack_exchange(int i, double *buf)
{
int k,m;
int tmp = atom->nextra_grow;
atom->nextra_grow = 0;
m = 0;
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_exchange(i,&buf[m]);
atom->nextra_grow = tmp;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
buf[0] = m;
return m;
}
/* ----------------------------------------------------------------------
unpack data for single atom received from another proc
unpack each sub-style one after the other
grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */
int AtomVecHybrid::unpack_exchange(double *buf)
{
int k,m;
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
int tmp = atom->nextra_grow;
atom->nextra_grow = 0;
m = 0;
for (k = 0; k < nstyles; k++) {
m += styles[k]->unpack_exchange(&buf[m]);
atom->nlocal--;
}
atom->nextra_grow = tmp;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
m += modify->fix[atom->extra_grow[iextra]]->
unpack_exchange(nlocal,&buf[m]);
atom->nlocal++;
return m;
}
/* ----------------------------------------------------------------------
size of restart data for all atoms owned by this proc
include extra data stored by fixes
------------------------------------------------------------------------- */
int AtomVecHybrid::size_restart()
{
int tmp = atom->nextra_restart;
atom->nextra_restart = 0;
int n = 0;
for (int k = 0; k < nstyles; k++)
n += styles[k]->size_restart();
atom->nextra_restart = tmp;
int nlocal = atom->nlocal;
if (atom->nextra_restart)
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
for (int i = 0; i < nlocal; i++)
n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
return n;
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file including extra quantities
xyz must be 1st 3 values, so that read_restart can test on them
pack each sub-style one after the other
------------------------------------------------------------------------- */
int AtomVecHybrid::pack_restart(int i, double *buf)
{
int tmp = atom->nextra_restart;
atom->nextra_restart = 0;
int m = 0;
for (int k = 0; k < nstyles; k++)
m += styles[k]->pack_restart(i,&buf[m]);
atom->nextra_restart = tmp;
if (atom->nextra_restart)
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
buf[0] = m;
return m;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
unpack each sub-style one after the other
grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */
int AtomVecHybrid::unpack_restart(double *buf)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) {
grow(0);
if (atom->nextra_store)
memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
}
int tmp = atom->nextra_store;
atom->nextra_store = 0;
int m = 0;
for (int k = 0; k < nstyles; k++) {
m += styles[k]->unpack_restart(&buf[m]);
atom->nlocal--;
}
atom->nextra_store = tmp;
double **extra = atom->extra;
if (atom->nextra_store) {
int size = static_cast<int> (buf[0]) - m;
for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
}
atom->nlocal++;
return m;
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
create each sub-style one after the other
grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */
void AtomVecHybrid::create_atom(int itype, double *coord)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
for (int k = 0; k < nstyles; k++) {
styles[k]->create_atom(itype,coord);
atom->nlocal--;
}
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */
void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
x[nlocal][0] = coord[0];
x[nlocal][1] = coord[1];
x[nlocal][2] = coord[2];
image[nlocal] = imagetmp;
mask[nlocal] = 1;
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
if (atom->omega_flag) {
omega[nlocal][0] = 0.0;
omega[nlocal][1] = 0.0;
omega[nlocal][2] = 0.0;
}
if (atom->angmom_flag) {
angmom[nlocal][0] = 0.0;
angmom[nlocal][1] = 0.0;
angmom[nlocal][2] = 0.0;
}
// each sub-style parses sub-style specific values
int m = 5;
for (int k = 0; k < nstyles; k++)
m += styles[k]->data_atom_hybrid(nlocal,&values[m]);
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack one line from Velocities section of data file
------------------------------------------------------------------------- */
void AtomVecHybrid::data_vel(int m, char **values)
{
v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
// each sub-style parses sub-style specific values
int n = 3;
for (int k = 0; k < nstyles; k++)
n += styles[k]->data_vel_hybrid(m,&values[n]);
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecHybrid::pack_data(double **buf)
{
int k,m;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = ubuf(tag[i]).d;
buf[i][1] = ubuf(type[i]).d;
buf[i][2] = x[i][0];
buf[i][3] = x[i][1];
buf[i][4] = x[i][2];
m = 5;
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_data_hybrid(i,&buf[i][m]);
buf[i][m] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
buf[i][m+1] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
buf[i][m+2] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
}
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
{
int k,m;
for (int i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e",
(tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
buf[i][2],buf[i][3],buf[i][4]);
m = 5;
for (k = 0; k < nstyles; k++)
m += styles[k]->write_data_hybrid(fp,&buf[i][m]);
fprintf(fp," %d %d %d\n",
(int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i,
(int) ubuf(buf[i][m+2]).i);
}
}
/* ----------------------------------------------------------------------
pack velocity info for data file
------------------------------------------------------------------------- */
void AtomVecHybrid::pack_vel(double **buf)
{
int k,m;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
buf[i][0] = ubuf(tag[i]).d;
buf[i][1] = v[i][0];
buf[i][2] = v[i][1];
buf[i][3] = v[i][2];
m = 4;
for (k = 0; k < nstyles; k++)
m += styles[k]->pack_vel_hybrid(i,&buf[i][m]);
}
}
/* ----------------------------------------------------------------------
write velocity info to data file
------------------------------------------------------------------------- */
void AtomVecHybrid::write_vel(FILE *fp, int n, double **buf)
{
int k,m;
for (int i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT " %g %g %g",
(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);
m = 4;
for (k = 0; k < nstyles; k++)
m += styles[k]->write_vel_hybrid(fp,&buf[i][m]);
fprintf(fp,"\n");
}
}
/* ----------------------------------------------------------------------
assign an index to named atom property and return index
returned value encodes which sub-style and index returned by sub-style
@ -1073,14 +217,3 @@ int AtomVecHybrid::known_style(char *str)
if (strcmp(str,allstyles[i]) == 0) return 1;
return 0;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */
bigint AtomVecHybrid::memory_usage()
{
bigint bytes = 0;
for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage();
return bytes;
}

36
src/atom_vec_hybrid.h
View File

@ -34,48 +34,16 @@ class AtomVecHybrid : public AtomVec {
~AtomVecHybrid();
void process_args(int, char **);
void init();
void grow(int);
void grow_reset();
void copy(int, int, int);
void clear_bonus();
void force_clear(int, size_t);
int pack_comm(int, int *, double *, int, int *);
int pack_comm_vel(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
void unpack_comm_vel(int, int, double *);
int pack_reverse(int, int, double *);
void unpack_reverse(int, int *, double *);
int pack_border(int, int *, double *, int, int *);
int pack_border_vel(int, int *, double *, int, int *);
void unpack_border(int, int, double *);
void unpack_border_vel(int, int, double *);
int pack_exchange(int, double *);
int unpack_exchange(double *);
int size_restart();
int pack_restart(int, double *);
int unpack_restart(double *);
void create_atom(int, double *);
void data_atom(double *, imageint, char **);
int data_atom_hybrid(int, char **) {return 0;}
void data_vel(int, char **);
void pack_data(double **);
void write_data(FILE *, int, double **);
void pack_vel(double **);
void write_vel(FILE *, int, double **);
int property_atom(char *);
void pack_property_atom(int, double *, int, int);
bigint memory_usage();
private:
tagint *tag;
int *type,*mask;
imageint *image;
double **x,**v,**f;
double **omega,**angmom;
int nallstyles;
char **allstyles;
void concatenate_fields();
void concatenate(char *&, char *);
void build_styles();
int known_style(char *);
};

80
src/atom_vec_sphere.cpp
View File

@ -19,6 +19,7 @@
#include "fix_adapt.h"
#include "math_const.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -54,58 +55,61 @@ AtomVecSphere::AtomVecSphere(LAMMPS *lmp) : AtomVec(lmp)
setup_fields();
}
/* ----------------------------------------------------------------------
process sub-style args
optional arg = 0/1 for static/dynamic particle radii
------------------------------------------------------------------------- */
void AtomVecSphere::process_args(int narg, char **arg)
{
if (narg == 0) return;
if (narg != 1) error->all(FLERR,"Illegal atom_style sphere command");
radvary = utils::numeric(FLERR,arg[0],true,lmp);
if (radvary < 0 || radvary > 1)
error->all(FLERR,"Illegal atom_style sphere command");
if (radvary == 0) return;
// dynamic particle radius and mass must be communicated every step
fields_comm = (char *) "radius rmass";
fields_comm_vel = (char *) "radius rmass omega";
}
/* ---------------------------------------------------------------------- */
void AtomVecSphere::init()
{
AtomVec::init();
// set radvary if particle diameters are time-varying due to fix adapt
// NOTE: change this to a atom_style sphere optional arg
radvary = 0;
//comm_x_only = 1;
//size_forward = 3;
// check if optional radvary setting should have been set to 1
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"adapt") == 0) {
FixAdapt *fix = (FixAdapt *) modify->fix[i];
if (fix->diamflag) {
radvary = 1;
comm_x_only = 0;
size_forward = 5;
if (fix->diamflag && radvary == 0)
error->all(FLERR,"Fix adapt changes particle radii "
"but atom_style sphere is not dynamic");
}
}
//fields_comm = (char *) "radius rmass";
//fields_comm_vel = (char *) "radius rmass";
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
modify what default AtomVec::create_atom() just created
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSphere::create_atom(int itype, double *coord)
void AtomVecSphere::create_atom_post(int ilocal)
{
AtomVec::create_atom(itype,coord);
int ilocal = atom->nlocal-1;
atom->radius[ilocal] = 0.5;
atom->rmass[ilocal] = 4.0*MY_PI/3.0 * 0.5*0.5*0.5;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
modify what default AtomVec::data_atom() just unpacked
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
void AtomVecSphere::data_atom_post(int ilocal)
{
AtomVec::data_atom(coord,imagetmp,values);
int ilocal = atom->nlocal-1;
double radius = 0.5 * atom->radius[ilocal];
atom->radius[ilocal] = radius;
if (radius > 0.0)
@ -115,3 +119,27 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values)
if (atom->rmass[ilocal] <= 0.0)
error->one(FLERR,"Invalid mass in Atoms section of data file");
}
/* ----------------------------------------------------------------------
modify values for AtomVec::pack_data() to pack
------------------------------------------------------------------------- */
void AtomVecSphere::pack_data_pre(int ilocal)
{
radius = atom->radius[ilocal];
rmass = atom->rmass[ilocal];
atom->radius[ilocal] *= 2.0;
if (radius == 0.0)
atom->rmass[ilocal] = rmass / (4.0*MY_PI/3.0 * radius*radius*radius);
}
/* ----------------------------------------------------------------------
unmodify values packed by AtomVec::pack_data()
------------------------------------------------------------------------- */
void AtomVecSphere::pack_data_post(int ilocal)
{
atom->radius[ilocal] = radius;
atom->rmass[ilocal] = rmass;
}

8
src/atom_vec_sphere.h
View File

@ -27,12 +27,16 @@ namespace LAMMPS_NS {
class AtomVecSphere : public AtomVec {
public:
AtomVecSphere(class LAMMPS *);
void process_args(int, char **);
void init();
void create_atom(int, double *);
void data_atom(double *, imageint, char **);
void create_atom_post(int);
void data_atom_post(int);
void pack_data_pre(int);
void pack_data_post(int);
private:
int radvary;
double radius,rmass;
};
}

1
src/special.cpp
View File

@ -715,7 +715,6 @@ void Special::combine()
memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
}
atom->avec->grow_reset();
tagint **special = atom->special;
// ----------------------------------------------------