all of remaining USER package styles except AWPMD (9e52980a) · Commits · 郑智淋 / lammps

src/SPIN/atom_vec_spin.cpp

+7 −5

Original line number	Diff line number	Diff line
		@@ -62,14 +62,16 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
		}

		/* ----------------------------------------------------------------------
		clear all forces (mechanical and magnetic)
		clear extra forces starting at atom N
		nbytes = # of bytes to clear for a per-atom vector
		include f b/c this is invoked from within SPIN pair styles
		------------------------------------------------------------------------- */

		void AtomVecSpin::force_clear(int /n/, size_t nbytes)
		void AtomVecSpin::force_clear(int n, size_t nbytes)
		{
		memset(&atom->f[0][0],0,3*nbytes);
		memset(&atom->fm[0][0],0,3*nbytes);
		memset(&atom->fm_long[0][0],0,3*nbytes);
		memset(&atom->f[n][0],0,3*nbytes);
		memset(&atom->fm[n][0],0,3*nbytes);
		memset(&atom->fm_long[n][0],0,3*nbytes);
		}

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

+8 −9

Original line number	Diff line number	Diff line
		@@ -18,14 +18,8 @@
		#include "atom_vec_electron.h"
		#include <cstring>
		#include "atom.h"
		#include "comm.h"
		#include "domain.h"
		#include "modify.h"
		#include "fix.h"
		#include "citeme.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -46,6 +40,8 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp) : AtomVec(lmp)
		{
		if (lmp->citeme) lmp->citeme->add(cite_user_eff_package);

		mass_type = 1;
		molecular = 0;
		forceclearflag = 1;

		atom->ecp_flag = 0;
		@@ -75,11 +71,14 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp) : AtomVec(lmp)
		setup_fields();
		}

		/* ---------------------------------------------------------------------- */
		/* ----------------------------------------------------------------------
		clear extra forces starting at atom N
		nbytes = # of bytes to clear for a per-atom vector
		------------------------------------------------------------------------- */

		void AtomVecElectron::force_clear(int /n/, size_t nbytes)
		void AtomVecElectron::force_clear(int n, size_t nbytes)
		{
		memset(&atom->erforce[0],0,nbytes);
		memset(&atom->erforce[n],0,nbytes);
		}

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

+15 −5

Original line number	Diff line number	Diff line
		@@ -29,9 +29,6 @@ using namespace LAMMPS_NS;

		AtomVecEDPD::AtomVecEDPD(LAMMPS *lmp) : AtomVec(lmp)
		{
		if (strcmp(update->unit_style,"lj") != 0)
		error->all(FLERR,"Atom style edpd requires lj units");

		molecular = 0;
		mass_type = 1;
		forceclearflag = 1;
		@@ -62,9 +59,22 @@ AtomVecEDPD::AtomVecEDPD(LAMMPS *lmp) : AtomVec(lmp)

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

		void AtomVecEDPD::force_clear(int /n/, size_t nbytes)
		void AtomVecEDPD::init()
		{
		AtomVec::init();

		if (strcmp(update->unit_style,"lj") != 0)
		error->all(FLERR,"Atom style edpd requires lj units");
		}

		/* ----------------------------------------------------------------------
		clear extra forces starting at atom N
		nbytes = # of bytes to clear for a per-atom vector
		------------------------------------------------------------------------- */

		void AtomVecEDPD::force_clear(int n, size_t nbytes)
		{
		memset(&atom->edpd_flux[0],0,nbytes);
		memset(&atom->edpd_flux[n],0,nbytes);
		}

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

+1 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@ namespace LAMMPS_NS {
		class AtomVecEDPD : public AtomVec {
		public:
		AtomVecEDPD(class LAMMPS *);
		void init();
		void force_clear(int, size_t);
		void create_atom_post(int);
		void data_atom_post(int);

+34 −861

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