Fixed initialization of arrays in computes

src/compute.cpp

@@ -38,10 +38,13 @@ int Compute::instance_total = 0;
 
 /* ---------------------------------------------------------------------- */
 
-Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
+Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp),
+  id(NULL), style(NULL),
+  vector(NULL), array(NULL), vector_atom(NULL), array_atom(NULL), vector_local(NULL), array_local(NULL),
+  tlist(NULL)
 {
   instance_me = instance_total++;
-
+  
   if (narg < 3) error->all(FLERR,"Illegal compute command");
 
   // compute ID, group, and style
@@ -93,8 +96,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // setup list of timesteps
 
   ntime = maxtime = 0;
-  tlist = NULL;
-
+  
   // data masks
 
   datamask = ALL_MASK;
@@ -105,11 +107,6 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   datamask_modify = ALL_MASK;
 
   copymode = 0;
-
-  // force init to zero in case these are used as logicals
-
-  vector = vector_atom = vector_local = NULL;
-  array = array_atom = array_local = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_angle.cpp

@@ -24,7 +24,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  emine(NULL)
 {
   if (narg != 3) error->all(FLERR,"Illegal compute angle command");
 

src/compute_angle_local.cpp

@@ -33,7 +33,8 @@ using namespace MathConst;
 /* ---------------------------------------------------------------------- */
 
 ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  vector(NULL), array(NULL)
 {
   if (narg < 4) error->all(FLERR,"Illegal compute angle/local command");
 
@@ -55,8 +56,6 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
   }
 
   nmax = 0;
-  vector = NULL;
-  array = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_angmom_chunk.cpp

@@ -26,7 +26,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  idchunk(NULL), massproc(NULL), masstotal(NULL), com(NULL), comall(NULL), angmom(NULL), angmomall(NULL)
 {
   if (narg != 4) error->all(FLERR,"Illegal compute angmom/chunk command");
 
@@ -48,9 +49,6 @@ ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) :
 
   nchunk = 1;
   maxchunk = 0;
-  massproc = masstotal = NULL;
-  com = comall = NULL;
-  angmom = angmomall = NULL;
   allocate();
 }
 

src/compute_bond.cpp

@@ -24,7 +24,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  emine(NULL)
 {
   if (narg != 3) error->all(FLERR,"Illegal compute bond command");
 

src/compute_bond_local.cpp

@@ -33,7 +33,8 @@ enum{DIST,ENG,FORCE};
 /* ---------------------------------------------------------------------- */
 
 ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  bstyle(NULL), vector(NULL), array(NULL)
 {
   if (narg < 4) error->all(FLERR,"Illegal compute bond/local command");
 
@@ -62,8 +63,6 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
     if (bstyle[i] != DIST) singleflag = 1;
 
   nmax = 0;
-  vector = NULL;
-  array = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_centro_atom.cpp

@@ -36,7 +36,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  distsq(NULL), nearest(NULL), centro(NULL)
 {
   if (narg < 4 || narg > 6) error->all(FLERR,"Illegal compute centro/atom command");
 
@@ -69,11 +70,7 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
   else size_peratom_cols = 10;
   
   nmax = 0;
-  centro = NULL;
   maxneigh = 0;
-  distsq = NULL;
-  nearest = NULL;
-  array_atom = NULL;
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_chunk_atom.cpp

@@ -56,7 +56,10 @@ ComputeChunkAtom *ComputeChunkAtom::cptr;
 /* ---------------------------------------------------------------------- */
 
 ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg)
+  Compute(lmp, narg, arg),
+  id_fix(NULL), chunk(NULL), ichunk(NULL), exclude(NULL),
+  chunk_volume_vec(NULL), coord(NULL), chunkID(NULL), idregion(NULL), cfvid(NULL), 
+  hash(NULL), varatom(NULL)
 {
   if (narg < 4) error->all(FLERR,"Illegal compute chunk/atom command");