added atom styles with bonus data, also a few USER packages (4f6cb135) · Commits · 郑智淋 / lammps

src/MOLECULE/atom_vec_template.cpp

+1 −1

Changes for src/MOLECULE/atom_vec_template.cpp: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -97,7 +97,7 @@ void AtomVecTemplate::process_args(int narg, char **arg)
		}

		/* ----------------------------------------------------------------------
		initialize other atom quantities
		initialize non-zero atom quantities
		------------------------------------------------------------------------- */

		void AtomVecTemplate::create_atom_post(int ilocal)

src/PERI/atom_vec_peri.cpp

+5 −9

Changes for src/PERI/atom_vec_peri.cpp: 5 added lines, 9 removed lines.
Original line number	Diff line number	Diff line
		@@ -70,21 +70,17 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
		}

		/* ----------------------------------------------------------------------
		create one atom of itype at coord
		modify what default AtomVec::create_atom() just created
		initialize non-zero atom quantities
		------------------------------------------------------------------------- */

		void AtomVecPeri::create_atom(int itype, double *coord)
		void AtomVecPeri::create_atom_post(int ilocal)
		{
		AtomVec::create_atom(itype,coord);
		int ilocal = atom->nlocal-1;

		atom->vfrac[ilocal] = 1.0;
		atom->rmass[ilocal] = 1.0;
		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];
		}

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

src/PERI/atom_vec_peri.h

+1 −1

Changes for src/PERI/atom_vec_peri.h: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
		class AtomVecPeri : public AtomVec {
		public:
		AtomVecPeri(class LAMMPS *);
		void create_atom(int, double *);
		void create_atom_post(int);
		void data_atom_post(int);
		int property_atom(char *);
		void pack_property_atom(int, double *, int, int);

src/USER-DPD/atom_vec_dpd.cpp

+33 −888

File changed.

Preview size limit exceeded, changes collapsed.

src/USER-DPD/atom_vec_dpd.h

+2 −49

Changes for src/USER-DPD/atom_vec_dpd.h: 2 added lines, 49 removed lines.
Original line number	Diff line number	Diff line
		@@ -27,46 +27,8 @@ namespace LAMMPS_NS {
		class AtomVecDPD : public AtomVec {
		public:
		AtomVecDPD(class LAMMPS *);
		virtual ~AtomVecDPD() {}
		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 *);
		int pack_comm_hybrid(int, int , double );
		virtual void unpack_comm(int, int, double *);
		virtual 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 );
		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();
		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();
		double uCond,uMech,uChem,uCG,uCGnew,rho,*dpdTheta;
		double *duChem;

		protected:
		tagint *tag;
		int type,mask;
		imageint *image;
		double x,v,**f;

		void unpack_restart_init(int);
		void data_atom_post(int);
		};

		}
		@@ -76,15 +38,6 @@ class AtomVecDPD : 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.

		E: Internal temperature in Atoms section of data file must be > zero

		All internal temperatures must be > zero

Admin message