(2243aca0) · Commits · 郑智淋 / lammps

src/fix_spring_self.cpp

+24 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,9 @@ FixSpringSelf::FixSpringSelf(LAMMPS lmp, int narg, char *arg) :
		if (narg != 4) error->all("Illegal fix spring/self command");

		restart_peratom = 1;
		scalar_flag = 1;
		scalar_vector_freq = 1;
		extscalar = 1;

		k = atof(arg[3]);
		if (k <= 0.0) error->all("Illegal fix spring/self command");
		@@ -92,6 +95,7 @@ int FixSpringSelf::setmask()
		int mask = 0;
		mask \|= POST_FORCE;
		mask \|= POST_FORCE_RESPA;
		mask \|= MIN_POST_FORCE;
		return mask;
		}

		@@ -131,6 +135,7 @@ void FixSpringSelf::post_force(int vflag)
		double zprd = domain->zprd;
		int xbox,ybox,zbox;
		double dx,dy,dz;
		double espring = 0.0;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		@@ -143,6 +148,7 @@ void FixSpringSelf::post_force(int vflag)
		f[i][0] -= k*dx;
		f[i][1] -= k*dy;
		f[i][2] -= k*dz;
		espring += k * (dxdx + dydy + dz*dz);
		}
		}

		@@ -153,6 +159,24 @@ void FixSpringSelf::post_force_respa(int vflag, int ilevel, int iloop)
		if (ilevel == nlevels_respa-1) post_force(vflag);
		}

		/* ----------------------------------------------------------------------
		energy of stretched springs
		------------------------------------------------------------------------- */

		double FixSpringSelf::compute_scalar()
		{
		double all;
		MPI_Allreduce(&espring,&all,1,MPI_DOUBLE,MPI_SUM,world);
		return all;
		}

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

		void FixSpringSelf::min_post_force(int vflag)
		{
		post_force(vflag);
		}

		/* ----------------------------------------------------------------------
		memory usage of local atom-based array
		------------------------------------------------------------------------- */

src/fix_spring_self.h

+3 −1

Original line number	Diff line number	Diff line
		@@ -27,6 +27,8 @@ class FixSpringSelf : public Fix {
		void setup(int);
		void post_force(int);
		void post_force_respa(int, int, int);
		void min_post_force(int);
		double compute_scalar();

		double memory_usage();
		void grow_arrays(int);
		@@ -39,7 +41,7 @@ class FixSpringSelf : public Fix {
		int maxsize_restart();

		private:
		double k;
		double k,espring;
		double **xoriginal; // original coords of atoms
		int nlevels_respa;
		};

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