(25c17663) · Commits · 郑智淋 / lammps

src/atom.cpp

+3 −5

Original line number	Diff line number	Diff line
		@@ -60,8 +60,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)

		molecule = NULL;
		q = NULL;
		mu = omega = torque = NULL;
		phix = phiv = phia = NULL;
		mu = NULL;
		xphi = omega = torque = NULL;
		radius = density = rmass = vfrac = NULL;

		maxspecial = 1;
		@@ -142,11 +142,9 @@ Atom::~Atom()

		memory->sfree(q);
		memory->destroy_2d_double_array(mu);
		memory->destroy_2d_double_array(xphi);
		memory->destroy_2d_double_array(omega);
		memory->destroy_2d_double_array(torque);
		memory->destroy_2d_double_array(phix);
		memory->destroy_2d_double_array(phiv);
		memory->destroy_2d_double_array(phia);
		memory->sfree(radius);
		memory->sfree(density);
		memory->sfree(rmass);

+1 −2

Original line number	Diff line number	Diff line
		@@ -43,9 +43,8 @@ class Atom : protected Pointers {

		int *molecule;
		double q,*mu;
		double omega,torque;
		double xphi,omega,**torque;
		double radius,density,rmass,vfrac;
		double phix,phiv,**phia;

		int maxspecial;
		int nspecial,special;

+14 −15

Original line number	Diff line number	Diff line
		@@ -41,13 +41,6 @@ int FixEnforce2D::setmask()

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

		void FixEnforce2D::init()
		{
		granular = atom->check_style("granular");
		}

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

		void FixEnforce2D::setup()
		{
		if (strcmp(update->integrate_style,"verlet") == 0)
		@@ -74,7 +67,9 @@ void FixEnforce2D::min_setup()
		void FixEnforce2D::post_force(int vflag)
		{
		double **v = atom->v;
		double **omega = atom->omega;
		double **f = atom->f;
		double **torque = atom->torque;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		@@ -84,17 +79,21 @@ void FixEnforce2D::post_force(int vflag)
		f[i][2] = 0.0;
		}

		// for granular systems, zero xy rotational componenets
		// for omega/torque systems, zero xy rotation

		if (omega) {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		omega[i][0] = 0.0;
		omega[i][1] = 0.0;
		}
		}

		if (granular) {
		double **phiv = atom->phiv;
		double **phia = atom->phia;
		if (torque) {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		phiv[i][0] = 0.0;
		phiv[i][1] = 0.0;
		phia[i][0] = 0.0;
		phia[i][1] = 0.0;
		torque[i][0] = 0.0;
		torque[i][1] = 0.0;
		}
		}
		}

+0 −4

Original line number	Diff line number	Diff line
		@@ -22,15 +22,11 @@ class FixEnforce2D : public Fix {
		public:
		FixEnforce2D(class LAMMPS , int, char *);
		int setmask();
		void init();
		void setup();
		void min_setup();
		void post_force(int);
		void post_force_respa(int, int, int);
		void min_post_force(int);

		private:
		int granular;
		};

		}