(0c0d7359) · Commits · 郑智淋 / lammps

src/atom.cpp

+22 −5

Original line number	Diff line number	Diff line
		@@ -1036,6 +1036,8 @@ void Atom::set_mass(const char *str)

		mass[itype] = mass_one;
		mass_setflag[itype] = 1;

		if (mass[itype] <= 0.0) error->all("Invalid mass value");
		}

		/* ----------------------------------------------------------------------
		@@ -1050,6 +1052,8 @@ void Atom::set_mass(int itype, double value)

		mass[itype] = value;
		mass_setflag[itype] = 1;

		if (mass[itype] <= 0.0) error->all("Invalid mass value");
		}

		/* ----------------------------------------------------------------------
		@@ -1068,6 +1072,8 @@ void Atom::set_mass(int narg, char **arg)
		for (int itype = lo; itype <= hi; itype++) {
		mass[itype] = atof(arg[1]);
		mass_setflag[itype] = 1;

		if (mass[itype] <= 0.0) error->all("Invalid mass value");
		}
		}

		@@ -1116,6 +1122,9 @@ void Atom::set_shape(const char *str)
		shape[itype][1] = 0.5*b;
		shape[itype][2] = 0.5*c;
		shape_setflag[itype] = 1;

		if (shape[itype][0] < 0.0 \|\| shape[itype][1] < 0.0 \|\| shape[itype][2] < 0.0)
		error->all("Invalid shape value");
		}

		/* ----------------------------------------------------------------------
		@@ -1139,6 +1148,10 @@ void Atom::set_shape(int narg, char **arg)
		shape[itype][1] = 0.5*atof(arg[2]);
		shape[itype][2] = 0.5*atof(arg[3]);
		shape_setflag[itype] = 1;

		if (shape[itype][0] < 0.0 \|\| shape[itype][1] < 0.0 \|\|
		shape[itype][2] < 0.0)
		error->all("Invalid shape value");
		}
		}

		@@ -1176,13 +1189,15 @@ void Atom::set_dipole(const char *str)
		{
		if (dipole == NULL) error->all("Cannot set dipole for this atom style");

		int i;
		int itype;
		double dipole_one;
		int n = sscanf(str,"%d %lg",&i,&dipole_one);
		if (n != 2) error->all("Invalid shape line in data file");
		int n = sscanf(str,"%d %lg",&itype,&dipole_one);
		if (n != 2) error->all("Invalid dipole line in data file");

		dipole[itype] = dipole_one;
		dipole_setflag[itype] = 1;

		dipole[i] = dipole_one;
		dipole_setflag[i] = 1;
		if (dipole[itype] < 0.0) error->all("Invalid dipole value");
		}

		/* ----------------------------------------------------------------------
		@@ -1201,6 +1216,8 @@ void Atom::set_dipole(int narg, char **arg)
		for (int itype = lo; itype <= hi; itype++) {
		dipole[itype] = atof(arg[1]);
		dipole_setflag[itype] = 1;

		if (dipole[itype] < 0.0) error->all("Invalid dipole value");
		}
		}

src/compute_erotate_sphere.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -66,7 +66,7 @@ void ComputeERotateSphere::init()
		for (int i = 1; i <= atom->ntypes; i++) {
		if (shape[i][0] != shape[i][1] \|\| shape[i][0] != shape[i][2])
		error->all("Compute erotate/sphere requires spherical particle shapes");
		inertia[i] = 0.25shape[i][0]shape[i][0] * mass[i];
		inertia[i] = shape[i][0]shape[i][0] mass[i];
		}
		}
		}

src/compute_temp_sphere.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -98,7 +98,7 @@ void ComputeTempSphere::init()
		for (int i = 1; i <= atom->ntypes; i++) {
		if (shape[i][0] != shape[i][1] \|\| shape[i][0] != shape[i][2])
		error->all("Compute temp/sphere requires spherical particle shapes");
		inertia[i] = INERTIA * 0.25shape[i][0]shape[i][0] * mass[i];
		inertia[i] = INERTIA * shape[i][0]shape[i][0] mass[i];
		}
		}
		}

src/verlet.cpp

+62 −18

Original line number	Diff line number	Diff line
		@@ -221,9 +221,10 @@ void Verlet::force_clear()
		{
		int i;

		// clear global force array
		// nall includes ghosts only if either newton flag is set
		// clear force on all particles
		// if either newton flag is set, also include ghosts

		if (neighbor->includegroup == 0) {
		int nall;
		if (force->newton) nall = atom->nlocal + atom->nghost;
		else nall = atom->nlocal;
		@@ -243,4 +244,47 @@ void Verlet::force_clear()
		torque[i][2] = 0.0;
		}
		}

		// neighbor includegroup flag is set
		// clear force only on initial nfirst particles
		// if either newton flag is set, also include ghosts

		} else {
		int nall = atom->nfirst;

		double **f = atom->f;
		for (i = 0; i < nall; i++) {
		f[i][0] = 0.0;
		f[i][1] = 0.0;
		f[i][2] = 0.0;
		}

		if (torqueflag) {
		double **torque = atom->torque;
		for (i = 0; i < nall; i++) {
		torque[i][0] = 0.0;
		torque[i][1] = 0.0;
		torque[i][2] = 0.0;
		}
		}

		if (force->newton) {
		nall = atom->nlocal + atom->nghost;

		for (i = atom->nlocal; i < nall; i++) {
		f[i][0] = 0.0;
		f[i][1] = 0.0;
		f[i][2] = 0.0;
		}

		if (torqueflag) {
		double **torque = atom->torque;
		for (i = atom->nlocal; i < nall; i++) {
		torque[i][0] = 0.0;
		torque[i][1] = 0.0;
		torque[i][2] = 0.0;
		}
		}
		}
		}
		}

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