Merge pull request #1562 from athomps/langevin-rm-notemplate (61220f9b) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+0 −11

Original line number	Diff line number	Diff line
		@@ -304,7 +304,6 @@ void FixLangevin::post_force(int /vflag/)
		// this avoids testing them inside inner loop:
		// TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO

		#ifdef TEMPLATED_FIX_LANGEVIN
		if (tstyle == ATOM)
		if (gjfflag)
		if (tallyflag)
		@@ -431,10 +430,6 @@ void FixLangevin::post_force(int /vflag/)
		else
		if (zeroflag) post_force_templated<0,0,0,0,0,1>();
		else post_force_templated<0,0,0,0,0,0>();
		#else
		post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag,
		int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag);
		#endif
		}

		/* ---------------------------------------------------------------------- */
		@@ -448,15 +443,9 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /iloop/)
		modify forces using one of the many Langevin styles
		------------------------------------------------------------------------- */

		#ifdef TEMPLATED_FIX_LANGEVIN
		template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
		void FixLangevin::post_force_templated()
		#else
		void FixLangevin::post_force_untemplated
		(int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO)
		#endif
		{
		double gamma1,gamma2;

+1 −7

Original line number	Diff line number	Diff line
		@@ -72,16 +72,10 @@ class FixLangevin : public Fix {
		class RanMars *random;
		int seed;

		// comment next line to turn off templating
		#define TEMPLATED_FIX_LANGEVIN
		#ifdef TEMPLATED_FIX_LANGEVIN
		template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
		int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
		void post_force_templated();
		#else
		void post_force_untemplated(int, int, int,
		int, int, int);
		#endif

		void omega_thermostat();
		void angmom_thermostat();
		void compute_target();