Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes (cfeb9b5b) · Commits · 郑智淋 / lammps

doc/src/fix_deform.txt

+4 −2

Original line number	Diff line number	Diff line
		@@ -565,8 +565,10 @@ more instructions on how to use the accelerated styles effectively.

		[Restart, fix_modify, output, run start/stop, minimize info:]

		No information about this fix is written to "binary restart
		files"_restart.html. None of the "fix_modify"_fix_modify.html options
		This fix will restore the initial box settings from "binary restart
		files"_restart.html, which allows the fix to be properly continue
		deformation, when using the start/stop options of the "run"_run.html
		command. None of the "fix_modify"_fix_modify.html options
		are relevant to this fix. No global or per-atom quantities are stored
		by this fix for access by various "output
		commands"_Section_howto.html#howto_15.

src/compute_orientorder_atom.cpp

+16 −17

Original line number	Diff line number	Diff line
		@@ -102,7 +102,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		if (qlist[iw] > qmax) qmax = qlist[iw];
		}
		iarg += nqlist;
		if (strcmp(arg[iarg],"components") == 0) {
		} else if (strcmp(arg[iarg],"components") == 0) {
		qlcompflag = 1;
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		@@ -118,7 +118,6 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		if (iqlcomp < 0)
		error->all(FLERR,"Illegal compute orientorder/atom command");
		iarg += 2;
		}
		} else if (strcmp(arg[iarg],"cutoff") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute orientorder/atom command");

src/fix_deform.cpp

+43 −12

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ using namespace LAMMPS_NS;
		using namespace FixConst;
		using namespace MathConst;

		enum{NONE,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
		enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
		enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};

		// same as domain.cpp, fix_nvt_sllod.cpp, compute_temp_deform.cpp
		@@ -52,6 +52,7 @@ rfix(NULL), irregular(NULL), set(NULL)
		if (narg < 4) error->all(FLERR,"Illegal fix deform command");

		no_change_box = 1;
		restart_global = 1;

		nevery = force->inumeric(FLERR,arg[3]);
		if (nevery <= 0) error->all(FLERR,"Illegal fix deform command");
		@@ -59,12 +60,7 @@ rfix(NULL), irregular(NULL), set(NULL)
		// set defaults

		set = new Set[6];
		set[0].style = set[1].style = set[2].style =
		set[3].style = set[4].style = set[5].style = NONE;
		set[0].hstr = set[1].hstr = set[2].hstr =
		set[3].hstr = set[4].hstr = set[5].hstr = NULL;
		set[0].hratestr = set[1].hratestr = set[2].hratestr =
		set[3].hratestr = set[4].hratestr = set[5].hratestr = NULL;
		memset(set,0,6*sizeof(Set));

		// parse arguments

		@@ -343,11 +339,9 @@ rfix(NULL), irregular(NULL), set(NULL)
		set[i].hi_initial = domain->boxhi[i];
		set[i].vol_initial = domain->xprd * domain->yprd * domain->zprd;
		}
		for (int i = 3; i < 6; i++) {
		if (i == 5) set[i].tilt_initial = domain->xy;
		else if (i == 4) set[i].tilt_initial = domain->xz;
		else if (i == 3) set[i].tilt_initial = domain->yz;
		}
		set[3].tilt_initial = domain->yz;
		set[4].tilt_initial = domain->xz;
		set[5].tilt_initial = domain->xy;

		// reneighboring only forced if flips can occur due to shape changes

		@@ -955,6 +949,43 @@ void FixDeform::end_of_step()
		if (kspace_flag) force->kspace->setup();
		}

		/* ----------------------------------------------------------------------
		write Set data to restart file
		------------------------------------------------------------------------- */

		void FixDeform::write_restart(FILE *fp)
		{
		if (comm->me == 0) {
		int size = 6*sizeof(Set);
		fwrite(&size,sizeof(int),1,fp);
		fwrite(set,sizeof(Set),6,fp);
		}
		}

		/* ----------------------------------------------------------------------
		use selected state info from restart file to restart the Fix
		------------------------------------------------------------------------- */

		void FixDeform::restart(char *buf)
		{
		int samestyle = 1;
		Set set_restart = (Set ) buf;
		for (int i=0; i<6; ++i) {
		// restore data from initial state
		set[i].lo_initial = set_restart[i].lo_initial;
		set[i].hi_initial = set_restart[i].hi_initial;
		set[i].vol_initial = set_restart[i].vol_initial;
		set[i].tilt_initial = set_restart[i].tilt_initial;
		// check if style settings are consitent (should do the whole set?)
		if (set[i].style != set_restart[i].style)
		samestyle = 0;
		if (set[i].substyle != set_restart[i].substyle)
		samestyle = 0;
		}
		if (!samestyle)
		error->all(FLERR,"Fix deform settings not consistent with restart");
		}

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

		void FixDeform::options(int narg, char **arg)

src/fix_deform.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,8 @@ class FixDeform : public Fix {
		void init();
		virtual void pre_exchange();
		virtual void end_of_step();
		virtual void write_restart(FILE *);
		virtual void restart(char *buf);
		double memory_usage();

		protected:

Admin message