git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4505 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/domain.cpp

@@ -912,6 +912,7 @@ void Domain::delete_region(int narg, char **arg)
   int iregion = find_region(arg[0]);
   if (iregion == -1) error->all("Delete region ID does not exist");
 
+  delete regions[iregion];
   regions[iregion] = regions[nregion-1];
   nregion--;
 }

src/fix_addforce.cpp

@@ -72,6 +72,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   // optional args
 
   iregion = -1;
+  idregion = NULL;
   estr = NULL;
 
   int iarg = 6;
@@ -79,7 +80,11 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix addforce command");
       iregion = domain->find_region(arg[iarg+1]);
-      if (iregion == -1) error->all("Fix addforce region ID does not exist");
+      if (iregion == -1)
+	error->all("Region ID for fix addforce does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"energy") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix addforce command");
@@ -107,6 +112,7 @@ FixAddForce::~FixAddForce()
   delete [] ystr;
   delete [] zstr;
   delete [] estr;
+  delete [] idregion;
   memory->destroy_2d_double_array(sforce);
 }
 
@@ -156,6 +162,13 @@ void FixAddForce::init()
     else error->all("Variable for fix setforce is invalid style");
   } else estyle = NONE;
 
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1) error->all("Region ID for fix addforce does not exist");
+  }
+
   if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM) 
     varflag = ATOM;
   else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)

src/fix_addforce.h

@@ -43,6 +43,7 @@ class FixAddForce : public Fix {
   double xvalue,yvalue,zvalue;
   int varflag,iregion;
   char *xstr,*ystr,*zstr,*estr;
+  char *idregion;
   int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle;
   double foriginal[4],foriginal_all[4];
   int force_flag;

src/fix_aveforce.cpp

@@ -76,13 +76,18 @@ FixAveForce::FixAveForce(LAMMPS *lmp, int narg, char **arg) :
   // optional args
 
   iregion = -1;
+  idregion = NULL;
 
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix aveforce command");
       iregion = domain->find_region(arg[iarg+1]);
-      if (iregion == -1) error->all("Fix aveforce region ID does not exist");
+      if (iregion == -1)
+	error->all("Region ID for fix aveforce does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
       iarg += 2;
     } else error->all("Illegal fix aveforce command");
 
@@ -99,6 +104,7 @@ FixAveForce::~FixAveForce()
   delete [] xstr;
   delete [] ystr;
   delete [] zstr;
+  delete [] idregion;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -137,6 +143,13 @@ void FixAveForce::init()
     else error->all("Variable for fix aveforce is invalid style");
   }
 
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1) error->all("Region ID for fix aveforce does not exist");
+  }
+
   if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
   else varflag = CONSTANT;
 

src/fix_aveforce.h

@@ -41,6 +41,7 @@ class FixAveForce : public Fix {
   double xvalue,yvalue,zvalue;
   int varflag;
   char *xstr,*ystr,*zstr;
+  char *idregion;
   int xvar,yvar,zvar,xstyle,ystyle,zstyle;
   int iregion;
   double foriginal_all[4];

src/fix_deposit.cpp

@@ -53,6 +53,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
   // set defaults
 
   iregion = -1;
+  idregion = NULL;
   globalflag = localflag = 0;
   lo = hi = deltasq = 0.0;
   nearsq = 0.0;
@@ -142,6 +143,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
 FixDeposit::~FixDeposit()
 {
   delete random;
+  delete [] idregion;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,6 +155,16 @@ int FixDeposit::setmask()
   return mask;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixDeposit::init()
+{
+  // set index and check validity of region
+
+  iregion = domain->find_region(idregion);
+  if (iregion == -1) error->all("Region ID for fix deposit does not exist");
+}
+
 /* ----------------------------------------------------------------------
    perform particle insertion
 ------------------------------------------------------------------------- */
@@ -350,7 +362,11 @@ void FixDeposit::options(int narg, char **arg)
     if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix deposit command");
       iregion = domain->find_region(arg[iarg+1]);
-      if (iregion == -1) error->all("Fix deposit region ID does not exist");
+      if (iregion == -1)
+	error->all("Region ID for fix deposit does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"global") == 0) {
       if (iarg+3 > narg) error->all("Illegal fix deposit command");

src/fix_deposit.h

@@ -30,6 +30,7 @@ class FixDeposit : public Fix {
   FixDeposit(class LAMMPS *, int, char **);
   ~FixDeposit();
   int setmask();
+  void init();
   void pre_exchange();
   void write_restart(FILE *);
   void restart(char *);
@@ -37,6 +38,7 @@ class FixDeposit : public Fix {
  private:
   int ninsert,ntype,nfreq,seed;
   int iregion,globalflag,localflag,maxattempt,rateflag,scaleflag;
+  char *idregion;
   double lo,hi,deltasq,nearsq,rate;
   double vxlo,vxhi,vylo,vyhi,vzlo,vzhi;
   double xlo,xhi,ylo,yhi,zlo,zhi;

src/fix_evaporate.cpp

@@ -46,10 +46,13 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) :
   nevery = atoi(arg[3]);
   nflux = atoi(arg[4]);
   iregion = domain->find_region(arg[5]);
+  int n = strlen(arg[5]) + 1;
+  idregion = new char[n];
+  strcpy(idregion,arg[5]);
   int seed = atoi(arg[6]);
 
   if (nevery <= 0 || nflux <= 0) error->all("Illegal fix evaporate command");
-  if (iregion == -1) error->all("Fix evaporate region ID does not exist");
+  if (iregion == -1) error->all("Region ID for fix evaporate does not exist");
   if (seed <= 0) error->all("Illegal fix evaporate command");
 
   // random number generator, same for all procs
@@ -86,6 +89,7 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) :
 
 FixEvaporate::~FixEvaporate()
 {
+  delete [] idregion;
   delete random;
   memory->sfree(list);
   memory->sfree(mark);
@@ -104,6 +108,12 @@ int FixEvaporate::setmask()
 
 void FixEvaporate::init()
 {
+  // set index and check validity of region
+
+  iregion = domain->find_region(idregion);
+  if (iregion == -1)
+    error->all("Region ID for fix evaporate does not exist");
+
   // check that no deletable atoms are in atom->firstgroup
   // deleting such an atom would not leave firstgroup atoms first
 

src/fix_evaporate.h

@@ -38,6 +38,7 @@ class FixEvaporate : public Fix {
   int nevery,nflux,iregion;
   int molflag;
   int ndeleted;
+  char *idregion;
 
   int nmax;
   int *list,*mark;

src/fix_heat.cpp

@@ -47,13 +47,17 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   // optional args
 
   iregion = -1;
+  idregion = NULL;
 
   int iarg = 5;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix heat command");
       iregion = domain->find_region(arg[iarg+1]);
-      if (iregion == -1) error->all("Fix heat region ID does not exist");
+      if (iregion == -1) error->all("Region ID for fix heat does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
       iarg += 2;
     } else error->all("Illegal fix heat command");
   }
@@ -63,6 +67,13 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
 /* ---------------------------------------------------------------------- */
 
+FixHeat::~FixHeat()
+{
+  delete [] idregion;
+}
+
+/* ---------------------------------------------------------------------- */
+
 int FixHeat::setmask()
 {
   int mask = 0;
@@ -74,6 +85,13 @@ int FixHeat::setmask()
 
 void FixHeat::init()
 {
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1) error->all("Region ID for fix heat does not exist");
+  }
+
   // cannot have 0 atoms in group
 
   if (group->count(igroup) == 0.0) error->all("Fix heat group has no atoms");

src/fix_heat.h

@@ -27,6 +27,7 @@ namespace LAMMPS_NS {
 class FixHeat : public Fix {
  public:
   FixHeat(class LAMMPS *, int, char **);
+  ~FixHeat();
   int setmask();
   void init();
   void end_of_step();
@@ -37,6 +38,7 @@ class FixHeat : public Fix {
   double heat_input;
   double masstotal;
   double scale;
+  char *idregion;
 };
 
 }

src/fix_setforce.cpp

@@ -76,13 +76,18 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
   // optional args
 
   iregion = -1;
+  idregion = NULL;
 
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"region") == 0) {
       if (iarg+2 > narg) error->all("Illegal fix setforce command");
       iregion = domain->find_region(arg[iarg+1]);
-      if (iregion == -1) error->all("Fix setforce region ID does not exist");
+      if (iregion == -1)
+	error->all("Region ID for fix setforce does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
       iarg += 2;
     } else error->all("Illegal fix setforce command");
   }
@@ -101,6 +106,7 @@ FixSetForce::~FixSetForce()
   delete [] xstr;
   delete [] ystr;
   delete [] zstr;
+  delete [] idregion;
   memory->destroy_2d_double_array(sforce);
 }
 
@@ -143,6 +149,13 @@ void FixSetForce::init()
     else error->all("Variable for fix setforce is invalid style");
   }
 
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1) error->all("Region ID for fix setforce does not exist");
+  }
+
   if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM) 
     varflag = ATOM;
   else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)

src/fix_setforce.h

@@ -42,6 +42,7 @@ class FixSetForce : public Fix {
   double xvalue,yvalue,zvalue;
   int varflag,iregion;
   char *xstr,*ystr,*zstr;
+  char *idregion;
   int xvar,yvar,zvar,xstyle,ystyle,zstyle;
   double foriginal[3],foriginal_all[3];
   int force_flag;

src/fix_wall_region.cpp

@@ -46,7 +46,11 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   // parse args
 
   iregion = domain->find_region(arg[3]);
-  if (iregion == -1) error->all("Fix wall/region region ID does not exist");
+  if (iregion == -1)
+    error->all("Region ID for fix wall/region does not exist");
+  int n = strlen(arg[3]) + 1;
+  idregion = new char[n];
+  strcpy(idregion,arg[3]);
 
   if (strcmp(arg[4],"lj93") == 0) style = LJ93;
   else if (strcmp(arg[4],"lj126") == 0) style = LJ126;
@@ -66,6 +70,13 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
 
 /* ---------------------------------------------------------------------- */
 
+FixWallRegion::~FixWallRegion()
+{
+  delete [] idregion;
+}
+
+/* ---------------------------------------------------------------------- */
+
 int FixWallRegion::setmask()
 {
   int mask = 0;
@@ -80,6 +91,12 @@ int FixWallRegion::setmask()
 
 void FixWallRegion::init()
 {
+  // set index and check validity of region
+
+  iregion = domain->find_region(idregion);
+  if (iregion == -1)
+    error->all("Region ID for fix wall/region does not exist");
+
   // error checks for style COLLOID
   // insure all particle shapes are spherical
   // can be polydisperse

src/fix_wall_region.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 class FixWallRegion : public Fix {
  public:
   FixWallRegion(class LAMMPS *, int, char **);
-  ~FixWallRegion() {}
+  ~FixWallRegion();
   int setmask();
   void init();
   void setup(int);
@@ -45,6 +45,7 @@ class FixWallRegion : public Fix {
   double ewall[4],ewall_all[4];
   int nlevels_respa;
   double dt;
+  char *idregion;
 
   double coeff1,coeff2,coeff3,coeff4,offset;
   double eng,fwall;