remove static class members. some cosmetic changes (c9b7a30e) · Commits · 郑智淋 / lammps

src/fix_nh.cpp

+38 −34

Original line number	Diff line number	Diff line
		@@ -46,10 +46,6 @@ enum{NOBIAS,BIAS};
		enum{NONE,XYZ,XY,YZ,XZ};
		enum{ISO,ANISO,TRICLINIC};

		int FixNH::restartPK;
		int FixNH::restart_stored=0;
		double FixNH::setPKinit[6];

		/* ----------------------------------------------------------------------
		NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
		---------------------------------------------------------------------- */
		@@ -63,8 +59,6 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");

		usePK = 1;
		restart_global = 1;
		dynamic_group_allow = 1;
		time_integrate = 1;
		scalar_flag = 1;
		@@ -73,6 +67,12 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		extscalar = 1;
		extvector = 0;

		// for CauchyStat

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

		// default values

		pcouple = NONE;
		@@ -2247,6 +2247,7 @@ void FixNH::compute_press_target()

		// CauchyStat: call CauchyStat to modify p_target[i] and p_hydro,
		// if CauchyStat enabled and pressure->vector computation has been initiated

		if ((usePK == 0) && (initRUN == 1)) CauchyStat();
		if (initRUN == 0) {
		for (int i=0; i < 6; i++) {
		@@ -2254,7 +2255,9 @@ void FixNH::compute_press_target()
		}
		}

		initRUN=1; // when run is initialized tensor[] not available (pressure on cell wall)
		// when run is initialized tensor[] not available (pressure on cell wall)

		initRUN=1;

		// if deviatoric, recompute sigma each time p_target changes

		@@ -2419,8 +2422,7 @@ void FixNH::CauchyStat_init()
		fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha);
		if (restartPK==1) {
		fprintf(screen," (this is a continuation fix)\n");
		}
		else {
		} else {
		fprintf(screen," (this is NOT a continuation fix)\n");
		}
		}
		@@ -2428,19 +2430,19 @@ void FixNH::CauchyStat_init()
		fprintf(logfile,"Using the Cauchystat with alpha=%f\n",alpha);
		if (restartPK==1) {
		fprintf(logfile," this is a continuation run\n");
		}
		else {
		} else {
		fprintf(logfile," this is NOT a continuation run\n");
		}
		}
		}
		if(restartPK==1 && restart_stored==0) {

		if (restartPK==1 && restart_stored==0)
		error->all(FLERR,"Illegal cauchystat command. Continuation run"
		" must follow a previously equilibrated Cauchystat run");
		}
		if(alpha<=0.0) {
		error->all(FLERR,"Illegal cauchystat command. Alpha cannot be zero or negative");
		}

		if (alpha<=0.0)
		error->all(FLERR,"Illegal cauchystat command: "
		" Alpha cannot be zero or negative.");

		initRUN = 0;
		initPK = 1;
		@@ -2600,6 +2602,7 @@ void FixNH::CauchyStat()
		p_hydro /= pdim;

		// save information for Cauchystat restart

		setPKinit[0] = setcauchy(1,1);
		setPKinit[1] = setcauchy(1,2);
		setPKinit[2] = setcauchy(1,3);
		@@ -2621,8 +2624,6 @@ void FixNH::CauchyStat()

		}



		/* ----------------------------------------------------------------------
		CauchyStat_Step

		@@ -2644,10 +2645,13 @@ void FixNH::CauchyStat()
		setPK(3,3) : PK stress tensor at the next time step
		------------------------------------------------------------------------- */

		void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, double volume0, double deltat, double alpha)
		void FixNH::CauchyStat_Step(bigint step, double (&F)[3][3],
		double (&Fi)[3][3], double (&Fdot)[3][3],
		double (&cauchy)[3][3], double (&setcauchy)[3][3],
		double (&setPK)[3][3], double volume,
		double volume0, double deltat, double alpha)
		{


		//macros to go from c to fortran style for arrays:
		#define F(row,col) (F[(row-1)][(col-1)])
		#define Fi(row,col) (Fi[(row-1)][(col-1)])

src/fix_nh.h

+25 −17

Original line number	Diff line number	Diff line
		@@ -142,22 +142,30 @@ class FixNH : public Fix {

		// Implementation of CauchyStat
		double H0[3][3]; // shape matrix for the undeformed cell
		double h_old[6]; //previous time step shape matrix for the undeformed cell
		double h_old[6]; // previous time step shape matrix for
		// the undeformed cell
		double invH0[3][3]; // inverse of H0;
		double CSvol0; // volume of undeformed cell
		double setPK[3][3]; //current set values of the PK stress (this is modified until the cauchy stress converges)
		static double setPKinit[6]; // initialization value of setPK for continuation runs
		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
		int initPK; // 1 if setPK needs to be initialized either
		// from cauchy or restart, else 0
		int usePK; // 0 if use CauchyStat else 1
		static int restartPK; // Read PK stress from the previous step
		static int restart_stored; // Read PK stress from the previous step
		int initRUN; // 0 if run not initialized (pressure->vector not computed yet), else 1 (pressure->vector available)

		virtual void CauchyStat_init();
		virtual void CauchyStat();
		virtual void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3], double (&Fdot)[3][3],
		double (&cauchy)[3][3], double (&setcauchy)[3][3], double (&setPK)[3][3],
		int restartPK; // Read PK stress from the previous run
		int restart_stored; // values of PK stress from the previous step stored
		int initRUN; // 0 if run not initialized
		// (pressure->vector not computed yet),
		// else 1 (pressure->vector available)

		void CauchyStat_init();
		void CauchyStat();
		void CauchyStat_Step(bigint step, double (&F)[3][3], double (&Fi)[3][3],
		double (&Fdot)[3][3], double (&cauchy)[3][3],
		double (&setcauchy)[3][3], double (&setPK)[3][3],
		double volume, double volume0, double deltat, double alpha);

		};

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