(655daa06) · Commits · 郑智淋 / lammps

src/dump_custom.cpp

+40 −1

Original line number	Diff line number	Diff line
		@@ -32,7 +32,7 @@ using namespace LAMMPS_NS;

		// customize by adding keyword to 1st enum

		enum{TAG,MOL,TYPE,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
		enum{TAG,MOL,TYPE,MASS,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
		VX,VY,VZ,FX,FY,FZ,
		Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
		QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
		@@ -339,6 +339,17 @@ int DumpCustom::count()
		for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
		ptr = dchoose;
		nstride = 1;
		} else if (thresh_array[ithresh] == MASS) {
		if (atom->mass) {
		double *mass = atom->mass;
		int *type = atom->type;
		for (i = 0; i < nlocal; i++) dchoose[i] = mass[type[i]];
		ptr = dchoose;
		nstride = 1;
		} else {
		ptr = atom->rmass;
		nstride = 1;
		}
		} else if (thresh_array[ithresh] == X) {
		ptr = &atom->x[0][0];
		nstride = 3;
		@@ -658,6 +669,9 @@ void DumpCustom::parse_fields(int narg, char **arg)
		} else if (strcmp(arg[iarg],"type") == 0) {
		pack_choice[i] = &DumpCustom::pack_type;
		vtype[i] = INT;
		} else if (strcmp(arg[iarg],"mass") == 0) {
		pack_choice[i] = &DumpCustom::pack_mass;
		vtype[i] = DOUBLE;

		} else if (strcmp(arg[iarg],"x") == 0) {
		pack_choice[i] = &DumpCustom::pack_x;
		@@ -1040,6 +1054,7 @@ int DumpCustom::modify_param(int narg, char **arg)
		if (strcmp(arg[1],"tag") == 0) thresh_array[nthresh] = TAG;
		else if (strcmp(arg[1],"mol") == 0) thresh_array[nthresh] = MOL;
		else if (strcmp(arg[1],"type") == 0) thresh_array[nthresh] = TYPE;
		else if (strcmp(arg[1],"mass") == 0) thresh_array[nthresh] = MASS;
		else if (strcmp(arg[1],"x") == 0) thresh_array[nthresh] = X;
		else if (strcmp(arg[1],"y") == 0) thresh_array[nthresh] = Y;
		else if (strcmp(arg[1],"z") == 0) thresh_array[nthresh] = Z;
		@@ -1341,6 +1356,30 @@ void DumpCustom::pack_type(int n)

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

		void DumpCustom::pack_mass(int n)
		{
		int *type = atom->type;
		double *mass = atom->mass;
		double *rmass = atom->rmass;
		int nlocal = atom->nlocal;

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

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

		void DumpCustom::pack_x(int n)
		{
		double **x = atom->x;

src/dump_custom.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -91,6 +91,7 @@ class DumpCustom : public Dump {
		void pack_tag(int);
		void pack_molecule(int);
		void pack_type(int);
		void pack_mass(int);
		void pack_x(int);
		void pack_y(int);
		void pack_z(int);

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