Merge pull request #474 from rbberger/dump_vtk_fixes

Various dump vtk fixes

examples/USER/vtk/.gitignore

@@ -0,0 +1 @@
+dump

examples/USER/vtk/in.vtk

@@ -0,0 +1,35 @@
+# 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

examples/USER/vtk/in.vtp

@@ -0,0 +1,35 @@
+# 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

src/USER-VTK/dump_vtk.cpp

@@ -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;
 }
 
 /* ---------------------------------------------------------------------- */

src/dump_custom.cpp

@@ -244,11 +244,15 @@ DumpCustom::~DumpCustom()
   for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
   delete [] typenames;
 
-  for (int i = 0; i < size_one; i++) delete [] vformat[i];
-  delete [] vformat;
+  if(vformat) {
+    for (int i = 0; i < size_one; i++) delete [] vformat[i];
+    delete [] vformat;
+  }
 
-  for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
-  delete [] format_column_user;
+  if(format_column_user) {
+    for (int i = 0; i < size_one; i++) delete [] format_column_user[i];
+    delete [] format_column_user;
+  }
 
   delete [] columns;
 }