ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2012-06-19 14:01:40 +00:00
parent 3b8898e7e9
commit 023ccd9d7c
8 changed files with 44 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/fix_ave_spatial.cpp
View File

@ -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++) {