git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8321 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_ave_correlate.cpp

@@ -99,6 +99,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
   startstep = 0;
   prefactor = 1.0;
   fp = NULL;
+  overwrite = 0;
   char *title1 = NULL;
   char *title2 = NULL;
   char *title3 = NULL;
@@ -139,6 +140,9 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
         }
       }
       iarg += 2;
+    } else if (strcmp(arg[iarg],"rewrite") == 0) {
+      overwrite = 1;
+      iarg += 1;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command");
       delete [] title1;
@@ -172,6 +176,8 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
     error->all(FLERR,"Illegal fix ave/correlate command");
   if (ave == ONE && nfreq < (nrepeat-1)*nevery)
     error->all(FLERR,"Illegal fix ave/correlate command");
+  if (ave != RUNNING && overwrite)
+    error->all(FLERR,"Illegal fix ave/correlate command");
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == COMPUTE) {
@@ -255,6 +261,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
             fprintf(fp," %s*%s",arg[6+i],arg[6+j]);
       fprintf(fp,"\n");
     }
+    filepos = ftell(fp);
   }
 
   delete [] title1;
@@ -461,9 +468,10 @@ void FixAveCorrelate::end_of_step()
         save_corr[i][j] = 0.0;
   }
 
-  // output to file
+  // output result to file
 
   if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
     fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrepeat);
     for (i = 0; i < nrepeat; i++) {
       fprintf(fp,"%d %d %d",i+1,i*nevery,count[i]);

src/fix_ave_correlate.h

@@ -44,9 +44,10 @@ class FixAveCorrelate : public Fix {
   char **ids;
   FILE *fp;
 
-  int type,ave,startstep;
+  int type,ave,startstep,overwrite;
   double prefactor;
   char *title1,*title2,*title3;
+  long filepos;
 
   int firstindex;      // index in values ring of earliest time sample
   int lastindex;       // index in values ring of latest time sample

src/fix_ave_histo.cpp

@@ -241,6 +241,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix ave/histo command");
   if (lo >= hi) error->all(FLERR,"Illegal fix ave/histo command");
   if (nbins <= 0) error->all(FLERR,"Illegal fix ave/histo command");
+  if (ave != RUNNING && overwrite)
+    error->all(FLERR,"Illegal fix ave/histo command");
 
   int kindflag;
   for (int i = 0; i < nvalues; i++) {
@@ -419,6 +421,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
                  "Total-counts Missing-counts Min-value Max-value\n");
     if (title3) fprintf(fp,"%s\n",title3);
     else fprintf(fp,"# Bin Coord Count Count/Total\n");
+    filepos = ftell(fp);
   }
 
   delete [] title1;
@@ -780,6 +783,7 @@ void FixAveHisto::end_of_step()
   // output result to file
 
   if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
     fprintf(fp,BIGINT_FORMAT " %d %g %g %g %g\n",ntimestep,nbins,
             stats_total[0],stats_total[1],stats_total[2],stats_total[3]);
     if (stats_total[0] != 0.0)
@@ -886,6 +890,7 @@ void FixAveHisto::options(int narg, char **arg)
   startstep = 0;
   mode = SCALAR;
   beyond = IGNORE;
+  overwrite = 0;
   title1 = NULL;
   title2 = NULL;
   title3 = NULL;
@@ -935,6 +940,9 @@ void FixAveHisto::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"extra") == 0) beyond = EXTRA;
       else error->all(FLERR,"Illegal fix ave/histo command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"rewrite") == 0) {
+      overwrite = 1;
+      iarg += 1;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title1;

src/fix_ave_histo.h

@@ -45,7 +45,8 @@ class FixAveHisto : public Fix {
   char **ids;
   FILE *fp;
   double lo,hi,binsize,bininv;
-  int kind,beyond;
+  int kind,beyond,overwrite;
+  long filepos;
 
   double stats[4],stats_total[4],stats_all[4];
   double **stats_list;

src/fix_ave_spatial.cpp

@@ -165,6 +165,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
   fp = NULL;
   ave = ONE;
   nwindow = 0;
+  overwrite = 0;
   char *title1 = NULL;
   char *title2 = NULL;
   char *title3 = NULL;
@@ -217,6 +218,9 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
       if (ave == WINDOW) iarg++;
+    } else if (strcmp(arg[iarg],"rewrite") == 0) {
+      overwrite = 1;
+      iarg += 1;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title1;
@@ -252,6 +256,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix ave/spatial command");
   if (ndim == 3 && delta[2] <= 0.0)
     error->all(FLERR,"Illegal fix ave/spatial command");
+  if (ave != RUNNING && overwrite)
+    error->all(FLERR,"Illegal fix ave/spatial command");
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == COMPUTE) {
@@ -313,6 +319,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
       for (int i = 0; i < nvalues; i++) fprintf(fp," %s",arg[6+3*ndim+i]);
       fprintf(fp,"\n");
     }
+    filepos = ftell(fp);
   }
 
   delete [] title1;
@@ -790,6 +797,7 @@ void FixAveSpatial::end_of_step()
   // output result to file
 
   if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
     fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nbins);
     if (ndim == 1)
       for (m = 0; m < nbins; m++) {

src/fix_ave_spatial.h

@@ -41,7 +41,7 @@ class FixAveSpatial : public Fix {
   int me,nvalues;
   int nrepeat,nfreq,irepeat;
   bigint nvalid;
-  int ndim,normflag,regionflag,iregion;
+  int ndim,normflag,regionflag,iregion,overwrite;
   char *tstring,*sstring,*idregion;
   int *which,*argindex,*value2index;
   char **ids;
@@ -53,6 +53,7 @@ class FixAveSpatial : public Fix {
   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];

src/fix_ave_time.cpp

@@ -169,6 +169,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Illegal fix ave/time command");
   if (nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
     error->all(FLERR,"Illegal fix ave/time command");
+  if (ave != RUNNING && overwrite)
+    error->all(FLERR,"Illegal fix ave/time command");
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == COMPUTE && mode == SCALAR) {
@@ -220,7 +222,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols)
         error->all(FLERR,"Fix ave/time fix array is accessed out-of-range");
       if (nevery % modify->fix[ifix]->global_freq)
-        error->all(FLERR,"Fix for fix ave/time not computed at compatible time");
+        error->all(FLERR,
+                   "Fix for fix ave/time not computed at compatible time");
 
     } else if (which[i] == VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
@@ -281,6 +284,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
       }
       fprintf(fp,"\n");
     }
+    filepos = ftell(fp);
   }
 
   delete [] title1;
@@ -626,6 +630,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
   // output result to file
 
   if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
     fprintf(fp,BIGINT_FORMAT,ntimestep);
     for (i = 0; i < nvalues; i++) fprintf(fp," %g",vector_total[i]/norm);
     fprintf(fp,"\n");
@@ -764,6 +769,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
   // output result to file
 
   if (fp && me == 0) {
+    if (overwrite) fseek(fp,filepos,SEEK_SET);
     fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrows);
     for (i = 0; i < nrows; i++) {
       fprintf(fp,"%d",i+1);
@@ -821,6 +827,7 @@ void FixAveTime::options(int narg, char **arg)
   mode = SCALAR;
   noff = 0;
   offlist = NULL;
+  overwrite = 0;
   title1 = NULL;
   title2 = NULL;
   title3 = NULL;
@@ -868,6 +875,9 @@ void FixAveTime::options(int narg, char **arg)
       memory->grow(offlist,noff+1,"ave/time:offlist");
       offlist[noff++] = atoi(arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"rewrite") == 0) {
+      overwrite = 1;
+      iarg += 1;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title1;

src/fix_ave_time.h

@@ -48,9 +48,10 @@ class FixAveTime : public Fix {
   int nrows;
 
   int ave,nwindow,nsum,startstep,mode;
-  int noff;
+  int noff,overwrite;
   int *offlist;
   char *title1,*title2,*title3;
+  long filepos;
 
   int norm,iwindow,window_limit;
   double *vector;