git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_reduce.cpp

@@ -50,11 +50,16 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
   int iarg;
   if (strcmp(style,"reduce") == 0) {
     if (narg < 5) error->all("Illegal compute reduce command");
+    idregion = NULL;
     iarg = 3;
   } else if (strcmp(style,"reduce/region") == 0) {
     if (narg < 6) error->all("Illegal compute reduce/region command");
     iregion = domain->find_region(arg[3]);
-    if (iregion == -1) error->all("Compute reduce region ID does not exist");
+    if (iregion == -1)
+      error->all("Region ID for compute reduce/region does not exist");
+    int n = strlen(arg[3]) + 1;
+    idregion = new char[n];
+    strcpy(idregion,arg[3]);
     iarg = 4;
   }
 
@@ -281,6 +286,7 @@ ComputeReduce::~ComputeReduce()
   delete [] ids;
   delete [] value2index;
   delete [] replace;
+  delete [] idregion;
 
   delete [] vector;
   delete [] onevec;
@@ -317,6 +323,12 @@ void ComputeReduce::init()
 
     } else value2index[m] = -1;
   }
+
+  // set index and check validity of region
+
+  iregion = domain->find_region(idregion);
+  if (iregion == -1)
+    error->all("Region ID for compute reduce/region does not exist");
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_reduce.h

@@ -41,6 +41,7 @@ class ComputeReduce : public Compute {
   double *onevec;
   int *replace,*indices,*owner;
   int index;
+  char *idregion;
 
   int maxatom;
   double *varatom;

src/compute_temp_region.cpp

@@ -33,7 +33,11 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 4) error->all("Illegal compute temp/region command");
 
   iregion = domain->find_region(arg[3]);
-  if (iregion == -1) error->all("Temperature region ID does not exist");
+  if (iregion == -1) 
+    error->all("Region ID for compute temp/region does not exist");
+  int n = strlen(arg[3]) + 1;
+  idregion = new char[n];
+  strcpy(idregion,arg[3]);
 
   scalar_flag = vector_flag = 1;
   size_vector = 6;
@@ -51,6 +55,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeTempRegion::~ComputeTempRegion()
 {
+  delete [] idregion;
   memory->destroy_2d_double_array(vbiasall);
   delete [] vector;
 }
@@ -59,6 +64,12 @@ ComputeTempRegion::~ComputeTempRegion()
 
 void ComputeTempRegion::init()
 {
+  // set index and check validity of region
+
+  iregion = domain->find_region(idregion);
+  if (iregion == -1)
+    error->all("Region ID for temp reduce/region does not exist");
+
   dof = 0.0;
 }
 

src/compute_temp_region.h

@@ -41,6 +41,7 @@ class ComputeTempRegion : public Compute {
 
  private:
   int iregion;
+  char *idregion;
 };
 
 }

src/domain.cpp

@@ -863,13 +863,18 @@ void Domain::set_lattice(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   create a new region 
+   create a new region
 ------------------------------------------------------------------------- */
 
 void Domain::add_region(int narg, char **arg)
 {
   if (narg < 2) error->all("Illegal region command");
 
+  if (strcmp(arg[1],"delete") == 0) {
+    delete_region(narg,arg);
+    return;
+  }
+
   if (find_region(arg[0]) >= 0) error->all("Reuse of region ID");
 
   // extend Region list if necessary
@@ -896,6 +901,21 @@ void Domain::add_region(int narg, char **arg)
   nregion++;
 }
 
+/* ----------------------------------------------------------------------
+   delete a region
+------------------------------------------------------------------------- */
+
+void Domain::delete_region(int narg, char **arg)
+{
+  if (narg != 2) error->all("Illegal region command");
+
+  int iregion = find_region(arg[0]);
+  if (iregion == -1) error->all("Delete region ID does not exist");
+
+  regions[iregion] = regions[nregion-1];
+  nregion--;
+}
+
 /* ----------------------------------------------------------------------
    return region index if name matches existing region ID
    return -1 if no such region

src/domain.h

@@ -101,6 +101,7 @@ class Domain : protected Pointers {
   void minimum_image(double *);
   void set_lattice(int, char **);
   void add_region(int, char **);
+  void delete_region(int, char **);
   int find_region(char *);
   void set_boundary(int, char **);
   void print_box(const char *);

src/dump_cfg.cpp

@@ -180,6 +180,13 @@ void DumpCFG::init()
     if (ivariable < 0) error->all("Could not find dump cfg variable name");
     variable[i] = ivariable;
   }
+
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1) error->all("Region ID for dump cfg does not exist");
+  }
 }
 
 /* ---------------------------------------------------------------------- */

src/dump_custom.cpp

@@ -60,6 +60,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
   vtype = new int[nfield];
 
   iregion = -1;
+  idregion = NULL;
   nthresh = 0;
   thresh_array = NULL;
   thresh_op = NULL;
@@ -127,6 +128,7 @@ DumpCustom::~DumpCustom()
   memory->sfree(field2index);
   memory->sfree(argindex);
 
+  delete [] idregion;
   memory->sfree(thresh_array);
   memory->sfree(thresh_op);
   memory->sfree(thresh_value);
@@ -1143,6 +1145,9 @@ int DumpCustom::modify_param(int narg, char **arg)
     else {
       iregion = domain->find_region(arg[1]);
       if (iregion == -1) error->all("Dump_modify region ID does not exist");
+      int n = strlen(arg[1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[1]);
     }
     return 2;
     

src/dump_custom.h

@@ -34,6 +34,7 @@ class DumpCustom : public Dump {
  protected:
   int nevery;                // dump frequency to check Fix against
   int iregion;               // -1 if no region, else which region
+  char *idregion;            // region ID
   int nthresh;               // # of defined threshholds
   int *thresh_array;         // array to threshhhold on for each nthresh
   int *thresh_op;            // threshhold operation for each nthresh