complete implementation of using an instance of fix STORE for persistent storage (a20c38af) · Commits · 郑智淋 / lammps

src/fix_nh.cpp

+47 −26

Original line number	Diff line number	Diff line
		@@ -71,6 +71,7 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		// for CauchyStat

		usePK = 1;
		restartPK = 0;
		restart_global = 1;
		restart_stored = 0;

		@@ -79,7 +80,6 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		pcouple = NONE;
		drag = 0.0;
		allremap = 1;
		id_dilate = NULL;
		mtchain = mpchain = 3;
		nc_tchain = nc_pchain = 1;
		mtk_flag = 1;
		@@ -94,8 +94,6 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :

		tcomputeflag = 0;
		pcomputeflag = 0;
		id_temp = NULL;
		id_press = NULL;

		// turn on tilt factor scaling, whenever applicable

		@@ -348,14 +346,15 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		} else error->all(FLERR,"Illegal fix nvt/npt/nph command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"cauchystat") == 0) {
		usePK = 0;
		if (iarg+3 > narg) error->all(FLERR,
		"Illegal fix npt cauchystat command:"
		" wrong number of arguments");
		if (strcmp(arg[iarg+2],"yes") != 0 && strcmp(arg[iarg+2],"no") != 0)
		error->all(FLERR,"Illegal cauchystat continue value. Must be 'yes' or 'no'");
		error->all(FLERR,"Illegal cauchystat continue value. "
		"Must be 'yes' or 'no'");
		alpha = force->numeric(FLERR,arg[iarg+1]);
		restartPK = !strcmp(arg[iarg+2],"yes");
		CauchyStat_init();
		iarg += 3;
		} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
		@@ -594,6 +593,14 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :

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

		void FixNH::post_constructor()
		{
		if (!usePK) CauchyStat_init();
		else CauchyStat_cleanup();
		}

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

		FixNH::~FixNH()
		{
		if (copymode) return;
		@@ -2439,12 +2446,11 @@ void FixNH::CauchyStat_init()
		}

		if (!id_store) {
		int n = strlen(id) + 11;
		int n = strlen(id) + 14;
		id_store = new char[n];
		strcpy(id_store,id);
		strcat(id_store,"_FIX_STORE");
		strcat(id_store,"_FIX_NH_STORE");
		}

		restart_stored = modify->find_fix(id_store);

		if (restartPK==1 && restart_stored < 0)
		@@ -2455,8 +2461,6 @@ void FixNH::CauchyStat_init()
		error->all(FLERR,"Illegal cauchystat command: "
		" Alpha cannot be zero or negative.");


		if (restartPK == 0) {
		if (restart_stored < 0) {
		char *newarg = new char [6];
		newarg[0] = id_store;
		@@ -2467,14 +2471,12 @@ void FixNH::CauchyStat_init()
		newarg[5] = (char *) "6";
		modify->add_fix(6,newarg);
		delete[] newarg;
		restart_stored = modify->find_fix(id_store);
		}
		int n = modify->find_fix(id_store);
		init_store = (FixStore *)modify->fix[n];
		}
		init_store = (FixStore *)modify->fix[restart_stored];

		initRUN = 0;
		initPK = 1;
		usePK = 0;

		#define H0(row,col) (H0[(row-1)][(col-1)])
		#define invH0(row,col) (invH0[(row-1)][(col-1)])
		@@ -2498,7 +2500,26 @@ void FixNH::CauchyStat_init()
		#undef invH0
		}

		/* ----------------------------------------------------------------------
		cleanup when not using Cauchystat
		------------------------------------------------------------------------- */

		void FixNH::CauchyStat_cleanup()
		{
		if (id_store) {
		modify->delete_fix(id_store);
		delete[] id_store;
		} else {
		int n = strlen(id) + 14;
		id_store = new char[n];
		strcpy(id_store,id);
		strcat(id_store,"_FIX_NH_STORE");
		modify->delete_fix(id_store);
		delete[] id_store;
		}
		id_store = NULL;
		restart_stored = -1;
		}

		/* ----------------------------------------------------------------------
		Cauchystat
		@@ -2589,6 +2610,7 @@ void FixNH::CauchyStat()
		//initialize:
		if (initPK==1) {
		if (restartPK==1) {
		double *setPKinit = init_store->astore[0];
		setPK(1,1)=setPKinit[0]; setPK(1,2)=setPKinit[1]; setPK(1,3)=setPKinit[2];
		setPK(2,1)=setPKinit[1]; setPK(2,2)=setPKinit[3]; setPK(2,3)=setPKinit[4];
		setPK(3,1)=setPKinit[2]; setPK(3,2)=setPKinit[4]; setPK(3,3)=setPKinit[5];
		@@ -2623,14 +2645,13 @@ void FixNH::CauchyStat()
		p_hydro /= pdim;

		// save information for Cauchystat restart

		double *setPKinit = init_store->astore[0];
		setPKinit[0] = setcauchy(1,1);
		setPKinit[1] = setcauchy(1,2);
		setPKinit[2] = setcauchy(1,3);
		setPKinit[3] = setcauchy(2,2);
		setPKinit[4] = setcauchy(2,3);
		setPKinit[5] = setcauchy(3,3);
		restart_stored=1;

		#undef H
		#undef Hdot

src/fix_nh.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@ namespace LAMMPS_NS {
		class FixNH : public Fix {
		public:
		FixNH(class LAMMPS , int, char *);
		virtual void post_constructor();
		virtual ~FixNH();
		int setmask();
		virtual void init();
		@@ -151,8 +152,6 @@ class FixNH : public Fix {
		double setPK[3][3]; // current set values of the PK stress
		// (this is modified until the cauchy
		// stress converges)
		double setPKinit[6]; // initialization value of setPK for
		// continuation runs
		double alpha; // integration parameter for the cauchystat
		int initPK; // 1 if setPK needs to be initialized either
		// from cauchy or restart, else 0
		@@ -164,6 +163,7 @@ class FixNH : public Fix {
		// else 1 (pressure->vector available)

		void CauchyStat_init();
		void CauchyStat_cleanup();
		void CauchyStat();
		void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3],
		double (&cauchy)[3][3], double (&setcauchy)[3][3],

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