Added type support. (dd0ceec0) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_propel_self.cpp

+63 −6

Original line number	Diff line number	Diff line
		@@ -49,7 +49,8 @@ static constexpr const bool debug_out = false;


		FixPropelSelf::FixPropelSelf( LAMMPS lmp, int narg, char *argv )
		: Fix(lmp, narg, argv)
		: Fix(lmp, narg, argv), magnitude(1.0), thermostat_orient(0),
		mode(VELOCITY), n_types_filter(0), apply_to_type(NULL)
		{
		if( narg < 5 ) error->all(FLERR, "Illegal fix propel/self command");

		@@ -78,6 +79,49 @@ FixPropelSelf::FixPropelSelf( LAMMPS lmp, int narg, char *argv )
		}

		magnitude = force->numeric( FLERR, argv[4] );

		// Handle rest of args:
		int iarg = 5;
		while (iarg < narg) {
		const char *arg = argv[iarg];
		if (strncmp(arg, "types", 5) == 0) {
		// 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]);
		if (curr_type > max_type_in_list) max_type_in_list = curr_type;
		++n_types_filter;
		}
		if (n_types_filter == 0) {
		error->all(FLERR, "\"types\" option requires at least one type");
		}

		// sanity check:
		if (max_type_in_list < n_types_filter) {
		error->warning(FLERR, "Found duplicate type in \"types\" option");
		}

		apply_to_type = new int[max_type_in_list+1];
		if (!apply_to_type) error->all(FLERR, "Failed to allocate type storage!");

		for (int i = 0; i < max_type_in_list+1; ++i) {
		apply_to_type[i] = 0;
		}

		for (int i = 0; i < n_types_filter; ++i) {
		int curr_type = force->numeric(FLERR, arg[iarg + i]);
		apply_to_type[curr_type] = 1;
		}
		// Done handling types argument.
		} else {
		char msg[2048];
		sprintf(msg, "Illegal fix propel/self command: "
		"Unrecognized argument %s", arg);
		error->all(FLERR, msg);
		}
		}

		}


		@@ -96,7 +140,10 @@ int FixPropelSelf::setmask()

		double FixPropelSelf::memory_usage()
		{
		double bytes = 0.0;
		// magnitude + thermostat_orient + mode + n_types_filter + apply_to_type
		double bytes = sizeof(double) + 3sizeof(int) + sizeof(int);
		bytes += sizeof(int)*n_types_filter;

		return bytes;
		}

		@@ -105,11 +152,12 @@ void FixPropelSelf::post_force(int vflag )
		{
		switch(mode) {
		case QUATERNION:
		post_force_quaternion(vflag);
		if (n_types_filter) post_force_quaternion<1>(vflag);
		else post_force_quaternion<0>(vflag);
		break;
		case VELOCITY:
		post_force_velocity(vflag);
		break;
		if (n_types_filter) post_force_velocity<1>(vflag);
		else post_force_velocity<0>(vflag);
		default:
		error->all(FLERR, "reached statement that should be unreachable");
		}
		@@ -117,6 +165,7 @@ void FixPropelSelf::post_force(int vflag )



		template <int filter_by_type>
		void FixPropelSelf::post_force_quaternion(int /* vflag */ )
		{
		double **f = atom->f;
		@@ -129,6 +178,10 @@ void FixPropelSelf::post_force_quaternion(int /* vflag */ )
		// Add the active force to the atom force:
		for( int i = 0; i < nlocal; ++i ){
		if( mask[i] & groupbit ){
		if (filter_by_type && !apply_to_type[type[i]]) {
		continue;
		}

		double f_act[3] = { 0.0, 0.0, 1.0 };
		double f_rot[3];

		@@ -167,7 +220,7 @@ void FixPropelSelf::post_force_quaternion(int /* vflag */ )
		}



		template <int filter_by_type>
		void FixPropelSelf::post_force_velocity(int /vflag/ )
		{
		double **f = atom->f;
		@@ -179,6 +232,10 @@ void FixPropelSelf::post_force_velocity(int /vflag/ )
		// Add the active force to the atom force:
		for( int i = 0; i < nlocal; ++i ){
		if( mask[i] & groupbit ){
		if (filter_by_type && !apply_to_type[type[i]]) {
		continue;
		}

		const double *vi = v[i];
		double f_act[3] = { vi[0], vi[1], vi[2] };
		double nv2 = vi[0]vi[0] + vi[1]vi[1] + vi[2]*vi[2];

src/USER-MISC/fix_propel_self.h

+10 −2

Original line number	Diff line number	Diff line
		@@ -45,9 +45,17 @@ private:
		int thermostat_orient;
		int mode;


		// If 0, apply fix to everything in group. If > 0, apply only to those
		// types i for which i <= n_types_filter _and_ apply_to_type[i] == 1:
		int n_types_filter;
		int *apply_to_type; //< Specifies, per type, if the fix applies to it or not.


		int verify_atoms_have_quaternion();
		void post_force_velocity(int);
		void post_force_quaternion(int);

		template <int filter_by_type> void post_force_velocity(int);
		template <int filter_by_type> void post_force_quaternion(int);


		};

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