(19e8c92a) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_erotate_asphere.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@ ComputeERotateAsphere::
		ComputeERotateAsphere(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		{
		if (narg != 3) error->all("Illegal compute erotate/asphere command");
		if (narg != 3) error->all(FLERR,"Illegal compute erotate/asphere command");

		scalar_flag = 1;
		extscalar = 1;
		@@ -38,7 +38,7 @@ ComputeERotateAsphere(LAMMPS lmp, int narg, char *arg) :

		avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
		if (!avec)
		error->all("Compute erotate/asphere requires atom style ellipsoid");
		error->all(FLERR,"Compute erotate/asphere requires atom style ellipsoid");
		}

		/* ---------------------------------------------------------------------- */
		@@ -55,7 +55,7 @@ void ComputeERotateAsphere::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		if (ellipsoid[i] < 0)
		error->one("Compute erotate/asphere requires extended particles");
		error->one(FLERR,"Compute erotate/asphere requires extended particles");

		pfactor = 0.5 * force->mvv2e;
		}

src/ASPHERE/compute_temp_asphere.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -41,7 +41,7 @@ enum{ROTATE,ALL};
		ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		{
		if (narg < 3) error->all("Illegal compute temp/asphere command");
		if (narg < 3) error->all(FLERR,"Illegal compute temp/asphere command");

		scalar_flag = vector_flag = 1;
		size_vector = 6;
		@@ -56,19 +56,19 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :
		int iarg = 3;
		while (iarg < narg) {
		if (strcmp(arg[iarg],"bias") == 0) {
		if (iarg+2 > narg) error->all("Illegal compute temp/asphere command");
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/asphere command");
		tempbias = 1;
		int n = strlen(arg[iarg+1]) + 1;
		id_bias = new char[n];
		strcpy(id_bias,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"dof") == 0) {
		if (iarg+2 > narg) error->all("Illegal compute temp/asphere command");
		if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/asphere command");
		if (strcmp(arg[iarg+1],"rotate") == 0) mode = ROTATE;
		else if (strcmp(arg[iarg+1],"all") == 0) mode = ALL;
		else error->all("Illegal compute temp/asphere command");
		else error->all(FLERR,"Illegal compute temp/asphere command");
		iarg += 2;
		} else error->all("Illegal compute temp/asphere command");
		} else error->all(FLERR,"Illegal compute temp/asphere command");
		}

		vector = new double[6];
		@@ -77,7 +77,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :

		avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
		if (!avec)
		error->all("Compute temp/asphere requires atom style ellipsoid");
		error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
		}

		/* ---------------------------------------------------------------------- */
		@@ -101,18 +101,18 @@ void ComputeTempAsphere::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		if (ellipsoid[i] < 0)
		error->one("Compute temp/asphere requires extended particles");
		error->one(FLERR,"Compute temp/asphere requires extended particles");

		if (tempbias) {
		int i = modify->find_compute(id_bias);
		if (i < 0) error->all("Could not find compute ID for temperature bias");
		if (i < 0) error->all(FLERR,"Could not find compute ID for temperature bias");
		tbias = modify->compute[i];
		if (tbias->tempflag == 0)
		error->all("Bias compute does not calculate temperature");
		error->all(FLERR,"Bias compute does not calculate temperature");
		if (tbias->tempbias == 0)
		error->all("Bias compute does not calculate a velocity bias");
		error->all(FLERR,"Bias compute does not calculate a velocity bias");
		if (tbias->igroup != igroup)
		error->all("Bias compute group does not match compute group");
		error->all(FLERR,"Bias compute group does not match compute group");
		tbias->init();
		if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
		else tempbias = 1;

src/ASPHERE/fix_nh_asphere.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -35,7 +35,7 @@ FixNHAsphere::FixNHAsphere(LAMMPS lmp, int narg, char *arg) :
		{
		avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
		if (!avec)
		error->all("Compute nvt/nph/npt asphere requires atom style ellipsoid");
		error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
		}

		/* ---------------------------------------------------------------------- */
		@@ -52,7 +52,7 @@ void FixNHAsphere::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		if (ellipsoid[i] < 0)
		error->one("Fix nvt/nph/npt asphere requires extended particles");
		error->one(FLERR,"Fix nvt/nph/npt asphere requires extended particles");

		FixNH::init();
		}

src/ASPHERE/fix_nph_asphere.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -24,9 +24,9 @@ FixNPHAsphere::FixNPHAsphere(LAMMPS lmp, int narg, char *arg) :
		FixNHAsphere(lmp, narg, arg)
		{
		if (tstat_flag)
		error->all("Temperature control can not be used with fix nph/asphere");
		error->all(FLERR,"Temperature control can not be used with fix nph/asphere");
		if (!pstat_flag)
		error->all("Pressure control must be used with fix nph/asphere");
		error->all(FLERR,"Pressure control must be used with fix nph/asphere");

		// create a new compute temp style
		// id = fix-ID + temp

src/ASPHERE/fix_npt_asphere.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -24,9 +24,9 @@ FixNPTAsphere::FixNPTAsphere(LAMMPS lmp, int narg, char *arg) :
		FixNHAsphere(lmp, narg, arg)
		{
		if (!tstat_flag)
		error->all("Temperature control must be used with fix npt/asphere");
		error->all(FLERR,"Temperature control must be used with fix npt/asphere");
		if (!pstat_flag)
		error->all("Pressure control must be used with fix npt/asphere");
		error->all(FLERR,"Pressure control must be used with fix npt/asphere");

		// create a new compute temp style
		// id = fix-ID + temp

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