git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15071 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_ave_spatial.h

@@ -28,56 +28,9 @@ namespace LAMMPS_NS {
 class FixAveSpatial : public Fix {
  public:
   FixAveSpatial(class LAMMPS *, int, char **);
-  ~FixAveSpatial();
+  ~FixAveSpatial() {}
-  int setmask();
+  int setmask() {}
-  void init();
+  void init() {}
-  void setup(int);
-  void end_of_step();
-  double compute_array(int,int);
-  double memory_usage();
-
- private:
-  int me,nvalues;
-  int nrepeat,nfreq,irepeat;
-  bigint nvalid,nvalid_last;
-  int ndim,normflag,regionflag,overwrite,discard;
-  char *tstring,*sstring,*idregion;
-  int *which,*argindex,*value2index;
-  char **ids;
-  FILE *fp;
-  class Region *region;
-
-  int ave,nwindow,scaleflag;
-  int norm,iwindow,window_limit;
-  double xscale,yscale,zscale;
-  double bin_volume;
-
-  long filepos;
-  int dim[3],originflag[3],nlayers[3];
-  double origin[3],delta[3];
-  double offset[3],invdelta[3];
-
-  int maxvar;
-  double *varatom;
-
-  int maxatom;
-  int *bin;
-
-  int nbins,maxbin;
-  double **coord;
-  double *count_one,*count_many,*count_sum;
-  double **values_one,**values_many,**values_sum;
-  double *count_total,**count_list;
-  double **values_total,***values_list;
-
-  int minflag[3],maxflag[3];
-  double minvalue[3],maxvalue[3];
-
-  void setup_bins();
-  void atom2bin1d();
-  void atom2bin2d();
-  void atom2bin3d();
-  bigint nextvalid();
 };
 
 }
@@ -87,106 +40,10 @@ class FixAveSpatial : public Fix {
 
 /* ERROR/WARNING messages:
 
-W: The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015
+E: The fix ave/spatial command has been removed from LAMMPS
 
-Self-explanatory.
+It has been replaced by the more flexible fix ave/chunk and compute
-
+chunk/atom commands.  All the fix ave/spatial keywords and options are
-E: Illegal ... command
+available in those two newer commands.
-
-Self-explanatory.  Check the input script syntax and compare to the
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Cannot use fix ave/spatial z for 2 dimensional model
-
-Self-explanatory.
-
-E: Same dimension twice in fix ave/spatial
-
-Self-explanatory.
-
-E: No input values for fix ave/spatial
-
-Self-explanatory.
-
-E: Region ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-E: Cannot open fix ave/spatial file %s
-
-The specified file cannot be opened.  Check that the path and name are
-correct.
-
-E: Compute ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-E: Fix ave/spatial compute does not calculate per-atom values
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-E: Fix ave/spatial compute does not calculate a per-atom vector
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-E: Fix ave/spatial compute does not calculate a per-atom array
-
-Self-explanatory.
-
-E: Fix ave/spatial compute vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-E: Fix ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-E: Fix ave/spatial fix does not calculate per-atom values
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-E: Fix ave/spatial fix does not calculate a per-atom vector
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-E: Fix ave/spatial fix does not calculate a per-atom array
-
-Self-explanatory.
-
-E: Fix ave/spatial fix vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-E: Variable name for fix ave/spatial does not exist
-
-Self-explanatory.
-
-E: Fix ave/spatial variable is not atom-style variable
-
-A variable used by fix ave/spatial must generate per-atom values.
-
-E: Fix ave/spatial for triclinic boxes requires units reduced
-
-Self-explanatory.
-
-E: Fix ave/spatial settings invalid with changing box size
-
-If the box size changes, only the units reduced option can be
-used.
-
-E: Fix for fix ave/spatial not computed at compatible time
-
-Fixes generate their values on specific timesteps.  Fix ave/spatial is
-requesting a value on a non-allowed timestep.
-
-E: Invalid timestep reset for fix ave/spatial
-
-Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.
-
-E: Invalid bin bounds in fix ave/spatial
-
-The lo/hi values are inconsistent.
 
 */

src/pair_table.cpp

@@ -63,6 +63,7 @@ void PairTable::compute(int eflag, int vflag)
   int i,j,ii,jj,inum,jnum,itype,jtype,itable;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,factor_lj,fraction,value,a,b;
+  char estr[128];
   int *ilist,*jlist,*numneigh,**firstneigh;
   Table *tb;
 
@@ -109,25 +110,37 @@ void PairTable::compute(int eflag, int vflag)
 
       if (rsq < cutsq[itype][jtype]) {
         tb = &tables[tabindex[itype][jtype]];
-        if (rsq < tb->innersq)
+        if (rsq < tb->innersq) {
-          error->one(FLERR,"Pair distance < table inner cutoff");
+          sprintf(estr,"Pair distance < table inner cutoff: " 
+                  "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+          error->one(FLERR,estr);
+        }
 
         if (tabstyle == LOOKUP) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1)
+          if (itable >= tlm1) {
-            error->one(FLERR,"Pair distance > table outer cutoff");
+            sprintf(estr,"Pair distance > table outer cutoff: " 
+                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+            error->one(FLERR,estr);
+          }
           fpair = factor_lj * tb->f[itable];
         } else if (tabstyle == LINEAR) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1)
+          if (itable >= tlm1) {
-            error->one(FLERR,"Pair distance > table outer cutoff");
+            sprintf(estr,"Pair distance > table outer cutoff: " 
+                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+            error->one(FLERR,estr);
+          }
           fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
           value = tb->f[itable] + fraction*tb->df[itable];
           fpair = factor_lj * value;
         } else if (tabstyle == SPLINE) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1)
+          if (itable >= tlm1) {
-            error->one(FLERR,"Pair distance > table outer cutoff");
+            sprintf(estr,"Pair distance > table outer cutoff: " 
+                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+            error->one(FLERR,estr);
+          }
           b = (rsq - tb->rsq[itable]) * tb->invdelta;
           a = 1.0 - b;
           value = a * tb->f[itable] + b * tb->f[itable+1] +