Commit 3736af0a authored by Steve Plimpton's avatar Steve Plimpton
Browse files

initial refactoring on AtomVec class

parent 738f155c

src/DIPOLE/atom_vec_dipole.cpp

+22 −862

File changed.

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src/DIPOLE/atom_vec_dipole.h

+0 −45
Changes for src/DIPOLE/atom_vec_dipole.h: 0 added lines, 45 removed lines.
Original line number Diff line number Diff line
@@ -27,43 +27,7 @@ namespace LAMMPS_NS { 
class AtomVecDipole : public AtomVec {

 public:

  AtomVecDipole(class LAMMPS *);

  void grow(int);

  void grow_reset();

  void copy(int, int, int);

  int pack_comm(int, int *, double *, int, int *);

  int pack_comm_vel(int, int *, double *, int, int *);

  int pack_comm_hybrid(int, int *, double *);

  void unpack_comm(int, int, double *);

  void unpack_comm_vel(int, int, double *);

  int unpack_comm_hybrid(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 *);

  int pack_border_hybrid(int, int *, double *);

  void unpack_border(int, int, double *);

  void unpack_border_vel(int, int, double *);

  int unpack_border_hybrid(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 **);

  void pack_data(double **);

  int pack_data_hybrid(int, double *);

  void write_data(FILE *, int, double **);

  int write_data_hybrid(FILE *, double *);

  bigint memory_usage();



 private:

  tagint *tag;

  int *type,*mask;

  imageint *image;

  double **x,**v,**f;

  double *q,**mu;

};



}
@@ -73,13 +37,4 @@ class AtomVecDipole : public AtomVec { 


/* ERROR/WARNING messages:



E: Per-processor system is too big



The number of owned atoms plus ghost atoms on a single

processor must fit in 32-bit integer.



E: Invalid atom type in Atoms section of data file



Atom types must range from 1 to specified # of types.



*/

src/MOLECULE/atom_vec_angle.cpp

+89 −851

File changed.

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src/MOLECULE/atom_vec_angle.h

+4 −49
Changes for src/MOLECULE/atom_vec_angle.h: 4 added lines, 49 removed lines.
Original line number Diff line number Diff line
@@ -27,50 +27,14 @@ namespace LAMMPS_NS { 
class AtomVecAngle : public AtomVec {

 public:

  AtomVecAngle(class LAMMPS *);

  virtual ~AtomVecAngle() {}

  void grow(int);

  void grow_reset();

  void copy(int, int, int);

  virtual int pack_comm(int, int *, double *, int, int *);

  virtual int pack_comm_vel(int, int *, double *, int, int *);

  virtual void unpack_comm(int, int, double *);

  virtual void unpack_comm_vel(int, int, double *);

  int pack_reverse(int, int, double *);

  void unpack_reverse(int, int *, double *);

  virtual int pack_border(int, int *, double *, int, int *);

  virtual int pack_border_vel(int, int *, double *, int, int *);

  int pack_border_hybrid(int, int *, double *);

  virtual void unpack_border(int, int, double *);

  virtual void unpack_border_vel(int, int, double *);

  int unpack_border_hybrid(int, int, double *);

  virtual int pack_exchange(int, double *);

  virtual int unpack_exchange(double *);

  int size_restart();

  ~AtomVecAngle();

  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 **);

  void pack_data(double **);

  int pack_data_hybrid(int, double *);

  void write_data(FILE *, int, double **);

  int write_data_hybrid(FILE *, double *);

  bigint memory_usage();



 protected:

  tagint *tag;

  int *type,*mask;

  imageint *image;

  double **x,**v,**f;

  tagint *molecule;

  int **nspecial;

  tagint **special;

  int *num_bond;

  int **bond_type;

  tagint **bond_atom;

  int *num_angle;

  int **angle_type;

  tagint **angle_atom1,**angle_atom2,**angle_atom3;

 private:

  int bond_per_atom,angle_per_atom;

  int *bond_negative,*angle_negative;

};



}
@@ -80,13 +44,4 @@ class AtomVecAngle : public AtomVec { 


/* ERROR/WARNING messages:



E: Per-processor system is too big



The number of owned atoms plus ghost atoms on a single

processor must fit in 32-bit integer.



E: Invalid atom type in Atoms section of data file



Atom types must range from 1 to specified # of types.



*/

src/MOLECULE/atom_vec_bond.cpp

+65 −788

File changed.

Preview size limit exceeded, changes collapsed.

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