(1ce4be99) · Commits · 郑智淋 / lammps

src/dump_custom.cpp

+97 −4

Original line number	Diff line number	Diff line
		@@ -34,7 +34,7 @@ using namespace LAMMPS_NS;

		enum{TAG,MOL,TYPE,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
		VX,VY,VZ,FX,FY,FZ,
		Q,MUX,MUY,MUZ,
		Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,
		QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
		COMPUTE,FIX,VARIABLE};
		enum{LT,LE,GT,GE,EQ,NEQ};
		@@ -442,6 +442,18 @@ int DumpCustom::count()
		} else if (thresh_array[ithresh] == MUZ) {
		ptr = &atom->mu[0][2];
		nstride = 3;
		} else if (thresh_array[ithresh] == RADIUS) {
		ptr = atom->radius;
		nstride = 1;
		} else if (thresh_array[ithresh] == OMEGAX) {
		ptr = &atom->omega[0][0];
		nstride = 3;
		} else if (thresh_array[ithresh] == OMEGAY) {
		ptr = &atom->omega[0][1];
		nstride = 3;
		} else if (thresh_array[ithresh] == OMEGAZ) {
		ptr = &atom->omega[0][2];
		nstride = 3;
		} else if (thresh_array[ithresh] == QUATW) {
		ptr = &atom->quat[0][0];
		nstride = 4;
		@@ -683,6 +695,27 @@ void DumpCustom::parse_fields(int narg, char **arg)
		pack_choice[i] = &DumpCustom::pack_muz;
		vtype[i] = DOUBLE;

		} else if (strcmp(arg[iarg],"radius") == 0) {
		if (!atom->radius_flag)
		error->all("Dumping an atom quantity that isn't allocated");
		pack_choice[i] = &DumpCustom::pack_radius;
		vtype[i] = DOUBLE;
		} else if (strcmp(arg[iarg],"omegax") == 0) {
		if (!atom->omega_flag)
		error->all("Dumping an atom quantity that isn't allocated");
		pack_choice[i] = &DumpCustom::pack_omegax;
		vtype[i] = DOUBLE;
		} else if (strcmp(arg[iarg],"omegay") == 0) {
		if (!atom->omega_flag)
		error->all("Dumping an atom quantity that isn't allocated");
		pack_choice[i] = &DumpCustom::pack_omegay;
		vtype[i] = DOUBLE;
		} else if (strcmp(arg[iarg],"omegaz") == 0) {
		if (!atom->omega_flag)
		error->all("Dumping an atom quantity that isn't allocated");
		pack_choice[i] = &DumpCustom::pack_omegaz;
		vtype[i] = DOUBLE;

		} else if (strcmp(arg[iarg],"quatw") == 0) {
		if (!atom->quat_flag)
		error->all("Dumping an atom quantity that isn't allocated");
		@@ -967,6 +1000,10 @@ int DumpCustom::modify_param(int narg, char **arg)
		else if (strcmp(arg[1],"mux") == 0) thresh_array[nthresh] = MUX;
		else if (strcmp(arg[1],"muy") == 0) thresh_array[nthresh] = MUY;
		else if (strcmp(arg[1],"muz") == 0) thresh_array[nthresh] = MUZ;
		else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS;
		else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
		else if (strcmp(arg[1],"omegay") == 0) thresh_array[nthresh] = OMEGAY;
		else if (strcmp(arg[1],"omegaz") == 0) thresh_array[nthresh] = OMEGAZ;
		else if (strcmp(arg[1],"quatw") == 0) thresh_array[nthresh] = QUATW;
		else if (strcmp(arg[1],"quati") == 0) thresh_array[nthresh] = QUATI;
		else if (strcmp(arg[1],"quatj") == 0) thresh_array[nthresh] = QUATJ;
		@@ -1562,6 +1599,62 @@ void DumpCustom::pack_muz(int n)

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

		void DumpCustom::pack_radius(int n)
		{
		double *radius = atom->radius;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++)
		if (choose[i]) {
		buf[n] = radius[i];
		n += size_one;
		}
		}

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

		void DumpCustom::pack_omegax(int n)
		{
		double **omega = atom->omega;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++)
		if (choose[i]) {
		buf[n] = omega[i][0];
		n += size_one;
		}
		}

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

		void DumpCustom::pack_omegay(int n)
		{
		double **omega = atom->omega;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++)
		if (choose[i]) {
		buf[n] = omega[i][1];
		n += size_one;
		}
		}

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

		void DumpCustom::pack_omegaz(int n)
		{
		double **omega = atom->omega;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++)
		if (choose[i]) {
		buf[n] = omega[i][2];
		n += size_one;
		}
		}

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

		void DumpCustom::pack_quatw(int n)
		{
		double **quat = atom->quat;

src/dump_custom.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -113,6 +113,10 @@ class DumpCustom : public Dump {
		void pack_mux(int);
		void pack_muy(int);
		void pack_muz(int);
		void pack_radius(int);
		void pack_omegax(int);
		void pack_omegay(int);
		void pack_omegaz(int);
		void pack_quatw(int);
		void pack_quati(int);
		void pack_quatj(int);

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