git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13102 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_com_chunk.cpp

@@ -112,6 +112,7 @@ void ComputeCOMChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -222,7 +223,7 @@ void ComputeCOMChunk::allocate()
   memory->destroy(masstotal);
   memory->destroy(com);
   memory->destroy(comall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"com/chunk:massproc");
   memory->create(masstotal,maxchunk,"com/chunk:masstotal");
   memory->create(com,maxchunk,3,"com/chunk:com");

src/compute_gyration_chunk.cpp

@@ -216,6 +216,8 @@ void ComputeGyrationChunk::com_chunk()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  if (tensor) size_array_rows = nchunk;
+  else size_vector = nchunk;
 
   // zero local per-chunk values
 
@@ -327,7 +329,7 @@ void ComputeGyrationChunk::allocate()
   memory->destroy(rgall);
   memory->destroy(rgt);
   memory->destroy(rgtall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"gyration/chunk:massproc");
   memory->create(masstotal,maxchunk,"gyration/chunk:masstotal");
   memory->create(com,maxchunk,3,"gyration/chunk:com");

src/compute_inertia_chunk.cpp

@@ -99,6 +99,7 @@ void ComputeInertiaChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -233,7 +234,7 @@ void ComputeInertiaChunk::allocate()
   memory->destroy(comall);
   memory->destroy(inertia);
   memory->destroy(inertiaall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"inertia/chunk:massproc");
   memory->create(masstotal,maxchunk,"inertia/chunk:masstotal");
   memory->create(com,maxchunk,3,"inertia/chunk:com");

src/compute_msd_chunk.cpp

@@ -115,8 +115,10 @@ void ComputeMSDChunk::compute_array()
   // first time call, allocate per-chunk arrays
   // thereafter, require nchunk remain the same
 
-  if (firstflag) allocate(n);
-  else if (n != nchunk) 
+  if (firstflag) {
+    nchunk = n;
+    allocate();
+  } else if (n != nchunk) 
     error->all(FLERR,"Compute msd/chunk nchunk is not static");
 
   // zero local per-chunk values
@@ -236,9 +238,8 @@ void ComputeMSDChunk::unlock(Fix *fixptr)
    one-time allocate of per-chunk arrays
 ------------------------------------------------------------------------- */
 
-void ComputeMSDChunk::allocate(int n)
+void ComputeMSDChunk::allocate()
 {
-  size_array_rows = nchunk = n;
   memory->create(massproc,nchunk,"msd/chunk:massproc");
   memory->create(masstotal,nchunk,"msd/chunk:masstotal");
   memory->create(com,nchunk,3,"msd/chunk:com");

src/compute_msd_chunk.h

@@ -51,7 +51,7 @@ class ComputeMSDChunk : public Compute {
 
   int firstflag;
 
-  void allocate(int);
+  void allocate();
 };
 
 }

src/compute_property_chunk.cpp

@@ -134,6 +134,8 @@ void ComputePropertyChunk::compute_vector()
 
   nchunk = cchunk->setup_chunks();
   if (nchunk > maxchunk) allocate();
+  if (nvalues == 1) size_vector = nchunk;
+  else size_array_rows = nchunk;
 
   if (countflag) {
     cchunk->compute_ichunk();
@@ -158,6 +160,8 @@ void ComputePropertyChunk::compute_array()
 
   nchunk = cchunk->setup_chunks();
   if (nchunk > maxchunk) allocate();
+  if (nvalues == 1) size_vector = nchunk;
+  else size_array_rows = nchunk;
 
   if (countflag) {
     cchunk->compute_ichunk();
@@ -237,12 +241,9 @@ void ComputePropertyChunk::allocate()
   memory->destroy(array);
   memory->destroy(count_one);
   memory->destroy(count_all);
-
-  if (nvalues == 1) size_vector = maxchunk = nchunk;
-  else size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector");
   else memory->create(array,maxchunk,nvalues,"property/chunk:array");
-
   if (countflag) {
     memory->create(count_one,maxchunk,"property/chunk:count_one");
     memory->create(count_all,maxchunk,"property/chunk:count_all");

src/compute_temp_chunk.cpp

@@ -32,7 +32,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command");
 
   vector_flag = 1;
-  size_vector = 1;
+  size_vector = 0;
   size_vector_variable = 1;
   extvector = 0;
 
@@ -163,6 +163,7 @@ void ComputeTempChunk::compute_vector()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_vector = nchunk;
 
   // calculate COM velocity for each chunk
 
@@ -372,7 +373,7 @@ void ComputeTempChunk::allocate()
   memory->destroy(keall);
   memory->destroy(count);
   memory->destroy(countall);
-  size_vector = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(ke,maxchunk,"temp/chunk:ke");
   memory->create(keall,maxchunk,"temp/chunk:keall");
   memory->create(count,maxchunk,"temp/chunk:count");

src/compute_torque_chunk.cpp

@@ -99,6 +99,7 @@ void ComputeTorqueChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -229,7 +230,7 @@ void ComputeTorqueChunk::allocate()
   memory->destroy(comall);
   memory->destroy(torque);
   memory->destroy(torqueall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"torque/chunk:massproc");
   memory->create(masstotal,maxchunk,"torque/chunk:masstotal");
   memory->create(com,maxchunk,3,"torque/chunk:com");

src/compute_vcm_chunk.cpp

@@ -111,6 +111,7 @@ void ComputeVCMChunk::compute_array()
   int *ichunk = cchunk->ichunk;
 
   if (nchunk > maxchunk) allocate();
+  size_array_rows = nchunk;
 
   // zero local per-chunk values
 
@@ -217,7 +218,7 @@ void ComputeVCMChunk::allocate()
   memory->destroy(masstotal);
   memory->destroy(vcm);
   memory->destroy(vcmall);
-  size_array_rows = maxchunk = nchunk;
+  maxchunk = nchunk;
   memory->create(massproc,maxchunk,"vcm/chunk:massproc");
   memory->create(masstotal,maxchunk,"vcm/chunk:masstotal");
   memory->create(vcm,maxchunk,3,"vcm/chunk:vcm");