Merge pull request #474 from rbberger/dump_vtk_fixes (d7f54464) · Commits · 郑智淋 / lammps

examples/USER/vtk/.gitignore

0 → 100644

+1 −0

Original line number	Diff line number	Diff line
		dump

0 → 100644

+35 −0

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		# 3d Lennard-Jones melt

		units lj
		atom_style atomic

		lattice fcc 0.8442
		region box block 0 10 0 10 0 10
		create_box 1 box
		create_atoms 1 box
		mass 1 1.0

		velocity all create 3.0 87287

		pair_style lj/cut 2.5
		pair_coeff 1 1 1.0 1.0 2.5

		neighbor 0.3 bin
		neigh_modify every 20 delay 0 check no

		fix 1 all nve

		shell mkdir dump

		dump dmpvtk all vtk 50 dump/dump*.vtk id type vx vy vz fx fy fz

		#dump 2 all image 25 image.*.jpg type type &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 2 pad 3

		#dump 3 all movie 25 movie.mpg type type &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 3 pad 3

		thermo 50
		run 250

0 → 100644

+35 −0

Original line number	Diff line number	Diff line
		# 3d Lennard-Jones melt

		units lj
		atom_style atomic

		lattice fcc 0.8442
		region box block 0 10 0 10 0 10
		create_box 1 box
		create_atoms 1 box
		mass 1 1.0

		velocity all create 3.0 87287

		pair_style lj/cut 2.5
		pair_coeff 1 1 1.0 1.0 2.5

		neighbor 0.3 bin
		neigh_modify every 20 delay 0 check no

		fix 1 all nve

		shell mkdir dump

		dump dmpvtk all vtk 50 dump/dump*.vtp id type vx vy vz fx fy fz

		#dump 2 all image 25 image.*.jpg type type &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 2 pad 3

		#dump 3 all movie 25 movie.mpg type type &
		# axes yes 0.8 0.02 view 60 -30
		#dump_modify 3 pad 3

		thermo 50
		run 250

+13 −0

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		@@ -94,6 +94,12 @@ enum{VTK,VTP,VTU,PVTP,PVTU}; // file formats
		#define ONEFIELD 32
		#define DELTA 1048576

		#if VTK_MAJOR_VERSION == 7
		#define InsertNextTupleValue InsertNextTypedTuple
		#elif VTK_MAJOR_VERSION > 7
		#error This code has only been tested with VTK 5, 6, and 7
		#endif

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

		DumpVTK::DumpVTK(LAMMPS lmp, int narg, char *arg) :
		@@ -161,6 +167,13 @@ DumpVTK::DumpVTK(LAMMPS lmp, int narg, char *arg) :
		header_choice = NULL;
		write_choice = NULL;
		boxcorners = NULL;

		// unsupported feature by dump vtk
		delete [] vformat;
		vformat = NULL;

		delete [] format_column_user;
		format_column_user = NULL;
		}

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

+8 −4

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		@@ -244,11 +244,15 @@ DumpCustom::~DumpCustom()
		for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
		delete [] typenames;

		if(vformat) {
		for (int i = 0; i < size_one; i++) delete [] vformat[i];
		delete [] vformat;
		}

		if(format_column_user) {
		for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
		delete [] format_column_user;
		}

		delete [] columns;
		}