git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@595 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/domain.cpp

@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author (triclinic) : Pieter in 't Veld (SNL)
+------------------------------------------------------------------------- */
+
 #include "mpi.h"
 #include "stdlib.h"
 #include "string.h"
@@ -645,7 +649,7 @@ void Domain::unmap(double *x, int image)
 
 void Domain::set_lattice(int narg, char **arg)
 {
-  delete lattice;
+  if (lattice) delete lattice;
   lattice = new Lattice(lmp,narg,arg);
   if (lattice->style == 0) {
     delete lattice;
@@ -661,11 +665,7 @@ void Domain::add_region(int narg, char **arg)
 {
   if (narg < 2) error->all("Illegal region command");
 
-  // error checks
+  if (find_region(arg[0]) >= 0) error->all("Reuse of region ID");
-
-  for (int iregion = 0; iregion < nregion; iregion++)
-    if (strcmp(arg[0],regions[iregion]->id) == 0)
-      error->all("Reuse of region ID");
 
   // extend Region list if necessary
 
@@ -691,6 +691,18 @@ void Domain::add_region(int narg, char **arg)
   nregion++;
 }
 
+/* ----------------------------------------------------------------------
+   return region index if name matches existing region ID
+   return -1 if no such region
+------------------------------------------------------------------------- */
+
+int Domain::find_region(char *name)
+{
+  for (int iregion = 0; iregion < nregion; iregion++)
+    if (strcmp(name,regions[iregion]->id) == 0) return iregion;
+  return -1;
+}
+
 /* ----------------------------------------------------------------------
    boundary settings from the input script 
 ------------------------------------------------------------------------- */

src/domain.h

@@ -91,6 +91,7 @@ class Domain : protected Pointers {
   void minimum_image(double *);
   void set_lattice(int, char **);
   void add_region(int, char **);
+  int find_region(char *);
   void set_boundary(int, char **);
   void print_box(char *);
 

src/lattice.cpp

@@ -33,6 +33,9 @@ enum{NONE,SC,BCC,FCC,DIAMOND,SQ,SQ2,HEX,CUSTOM};
 
 Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 {
+  nbasis = 0;
+  basis = NULL;
+
   // parse style arg
 
   if (narg < 1) error->all("Illegal lattice command");
@@ -76,9 +79,6 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   // x,y,z = fractional coords within unit cell
   // style CUSTOM will be defined by optional args
 
-  nbasis = 0;
-  basis = NULL;
-
   if (style == SC) {
     add_basis(0.0,0.0,0.0);
   } else if (style == BCC) {
@@ -158,9 +158,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     } else if (strcmp(arg[iarg],"spacings") == 0) {
       if (iarg+4 > narg) error->all("Illegal lattice command");
       spaceflag = 1;
-      xlattice = atoi(arg[iarg+1]);
+      xlattice = atof(arg[iarg+1]);
-      ylattice = atoi(arg[iarg+2]);
+      ylattice = atof(arg[iarg+2]);
-      zlattice = atoi(arg[iarg+3]);
+      zlattice = atof(arg[iarg+3]);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"a1") == 0) {

src/lattice.h

@@ -22,9 +22,11 @@ class Lattice : protected Pointers {
  public:
   int style;                           // enum list of NONE,SC,FCC,etc
   double xlattice,ylattice,zlattice;   // lattice scale factors in 3 dims
+  double a1[3],a2[3],a3[3];            // vectors that bound unit cell
   int nbasis;                          // # of atoms in basis of unit cell
   double **basis;                      // fractional coords of each basis atom
                                        // within unit cell (0 <= coord < 1)
+
   Lattice(class LAMMPS *, int, char **);
   ~Lattice();
   void lattice2box(double &, double &, double &);
@@ -38,7 +40,6 @@ private:
   int orientx[3];                      // lattice orientation vecs
   int orienty[3];                      // orientx = what lattice dir lies
   int orientz[3];                      //           along x dim in box
-  double a1[3],a2[3],a3[3];            // vectors that bound unit cell
 
   double primitive[3][3];              // lattice <-> box transform matrices
   double priminv[3][3];