Added option to impose fix propel/self only to specific types (2430c7bc) · Commits · 郑智淋 / lammps

examples/USER/misc/fix_propel_self/2d_velocity/in.2d_langevin

+17 −0

Original line number	Diff line number	Diff line
		@@ -30,8 +30,25 @@ thermo_style custom time step pe ke etotal temp
		thermo 1000
		run 25000

		group one type 1
		group two type 2

		compute ke1 one ke
		compute ke2 two ke

		thermo_style custom time step pe ke etotal temp c_ke1 c_ke2

		fix active all propel/self velocity 1.0

		# With active force there is more motion so increase bin size:
		neighbor 1.0 bin
		run 25000

		# Only make type 1 active:
		fix active all propel/self velocity 1.0 types 1

		# With active force there is more motion so increase bin size:
		neighbor 1.0 bin
		run 25000

src/USER-MISC/fix_propel_self.cpp

+11 −5

Original line number	Diff line number	Diff line
		@@ -88,8 +88,10 @@ FixPropelSelf::FixPropelSelf( LAMMPS lmp, int narg, char *argv )
		// In this case we need to allocate the type list.
		// First find the largest given type:
		int max_type_in_list = 0;
		while (!isalpha(arg[iarg + n_types_filter][0])) {
		int curr_type = force->numeric(FLERR, arg[iarg + n_types_filter]);
		++iarg;
		while ( (iarg + n_types_filter < narg) &&
		(!isalpha(argv[iarg + n_types_filter][0]))) {
		int curr_type = force->numeric(FLERR, argv[iarg + n_types_filter]);
		if (curr_type > max_type_in_list) max_type_in_list = curr_type;
		++n_types_filter;
		}
		@@ -110,10 +112,11 @@ FixPropelSelf::FixPropelSelf( LAMMPS lmp, int narg, char *argv )
		}

		for (int i = 0; i < n_types_filter; ++i) {
		int curr_type = force->numeric(FLERR, arg[iarg + i]);
		int curr_type = force->numeric(FLERR, argv[iarg + i]);
		apply_to_type[curr_type] = 1;
		}
		// Done handling types argument.
		iarg += n_types_filter; // -1 because we incremented by 1 previously.
		} else {
		char msg[2048];
		sprintf(msg, "Illegal fix propel/self command: "
		@@ -158,6 +161,7 @@ void FixPropelSelf::post_force(int vflag )
		case VELOCITY:
		if (n_types_filter) post_force_velocity<1>(vflag);
		else post_force_velocity<0>(vflag);
		break;
		default:
		error->all(FLERR, "reached statement that should be unreachable");
		}
		@@ -173,6 +177,8 @@ void FixPropelSelf::post_force_quaternion(int /* vflag */ )

		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		int *type = atom->type;
		int* ellipsoid = atom->ellipsoid;

		AtomVecEllipsoid::Bonus *bonus = av->bonus;
		// Add the active force to the atom force:
		@@ -185,7 +191,6 @@ void FixPropelSelf::post_force_quaternion(int /* vflag */ )
		double f_act[3] = { 0.0, 0.0, 1.0 };
		double f_rot[3];

		int* ellipsoid = atom->ellipsoid;
		double *quat = bonus[ellipsoid[i]].quat;
		tagint *tag = atom->tag;

		@@ -228,6 +233,7 @@ void FixPropelSelf::post_force_velocity(int /vflag/ )
		int *mask = atom->mask;
		int nlocal = atom->nlocal;
		tagint *tag = atom->tag;
		int *type = atom->type;

		// Add the active force to the atom force:
		for( int i = 0; i < nlocal; ++i ){

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