added respa to fix_flow_gauss, not fully understood yet (23781d6e) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_flow_gauss.cpp

+29 −1

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@
		#include "domain.h"
		#include "error.h"
		#include "citeme.h"
		#include "respa.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -63,6 +64,8 @@ FixFlowGauss::FixFlowGauss(LAMMPS lmp, int narg, char *arg) :
		extvector = 1;
		size_vector = 3;
		global_freq = 1; //data available every timestep
		respa_level_support = 1;
		ilevel_respa = 0; //default= innermost respa level

		dimension = domain->dimension;

		@@ -109,9 +112,23 @@ int FixFlowGauss::setmask()
		int mask = 0;
		mask \|= POST_FORCE;
		mask \|= THERMO_ENERGY;
		mask \|= POST_FORCE_RESPA;
		return mask;
		}

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

		void FixFlowGauss::init()
		{
		//if respa level specified by fix_modify, then override default here
		//if specified level too high, set to max level
		if (strstr(update->integrate_style,"respa")) {
		int max_respa = ((Respa *) update->integrate)->nlevels-1;
		if (respa_level >= 0)
		ilevel_respa = MIN(respa_level,max_respa);
		}
		}

		/* ----------------------------------------------------------------------
		setup is called after the initial evaluation of forces before a run, so we
		must remove the total force here too
		@@ -127,7 +144,13 @@ void FixFlowGauss::setup(int vflag)
		if (mTot <= 0.0)
		error->all(FLERR,"Invalid group mass in fix flow/gauss");

		if (strstr(update->integrate_style,"verlet"))
		post_force(vflag);
		else {
		((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
		post_force_respa(vflag,ilevel_respa,0);
		((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
		}
		}

		/* ----------------------------------------------------------------------
		@@ -201,6 +224,11 @@ void FixFlowGauss::post_force(int vflag)

		}

		void FixFlowGauss::post_force_respa(int vflag, int ilevel, int iloop)
		{
		if (ilevel == ilevel_respa) post_force(vflag);
		}

		/* ----------------------------------------------------------------------
		negative of work done by this fix
		This is only computed if requested, either with fix_modify energy yes, or with the energy keyword. Otherwise returns 0.

src/USER-MISC/fix_flow_gauss.h

+5 −2

Original line number	Diff line number	Diff line
		@@ -30,10 +30,12 @@ FixStyle(flow/gauss,FixFlowGauss)
		public:
		FixFlowGauss(class LAMMPS , int, char *);
		int setmask();
		void init();
		void setup(int);
		void post_force(int);
		void post_force_respa(int, int, int);
		double compute_scalar();
		double compute_vector(int n);
		void post_force(int);
		void setup(int);

		protected:
		int dimension;
		@@ -44,6 +46,7 @@ FixStyle(flow/gauss,FixFlowGauss)
		double pe_tot; //total added energy
		double dt; //timestep
		bool workflag; //if calculate work done by fix
		int ilevel_respa;

		};

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