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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13892 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-08-18 22:59:25 +00:00
parent 6da9e4c217
commit dc2ebd0393
2 changed files with 21 additions and 8 deletions
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28
src/fix_ave_chunk.cpp
View File

@ -132,6 +132,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
iarg++;
}
if (nvalues == 0) error->all(FLERR,"No values in fix ave/chunk command");
// optional args
normflag = ALL;
@ -144,6 +146,8 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
adof = domain->dimension;
cdof = 0.0;
overwrite = 0;
format_user = NULL;
format = (char *) " %g";
char *title1 = NULL;
char *title2 = NULL;
char *title3 = NULL;
@ -208,6 +212,14 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"overwrite") == 0) {
overwrite = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"format") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
delete [] format_user;
int n = strlen(arg[iarg+1]) + 2;
format_user = new char[n];
sprintf(format_user," %s",arg[iarg+1]);
format = format_user;
iarg += 2;
} else if (strcmp(arg[iarg],"title1") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
delete [] title1;
@ -881,7 +893,7 @@ void FixAveChunk::end_of_step()
for (m = 0; m < nchunk; m++) {
fprintf(fp," %d %g",m+1,count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 1) {
@ -889,7 +901,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %g %g",m+1,coord[m][0],
count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 2) {
@ -897,7 +909,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %g %g %g",m+1,coord[m][0],coord[m][1],
count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 3) {
@ -905,7 +917,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %g %g %g %g",m+1,
coord[m][0],coord[m][1],coord[m][2],count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
}
@ -915,7 +927,7 @@ void FixAveChunk::end_of_step()
for (m = 0; m < nchunk; m++) {
fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 1) {
@ -924,7 +936,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %d %g %g",m+1,j,coord[j-1][0],
count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 2) {
@ -933,7 +945,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %d %g %g %g",m+1,j,coord[j-1][0],coord[j-1][1],
count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
} else if (ncoord == 3) {
@ -942,7 +954,7 @@ void FixAveChunk::end_of_step()
fprintf(fp," %d %d %g %g %g %g",m+1,j,coord[j-1][0],
coord[j-1][1],coord[j-1][2],count_total[m]/normcount);
for (i = 0; i < nvalues; i++)
fprintf(fp," %g",values_total[m][i]/normcount);
fprintf(fp,format,values_total[m][i]/normcount);
fprintf(fp,"\n");
}
}

1
src/fix_ave_chunk.h
View File

@ -42,6 +42,7 @@ class FixAveChunk : public Fix {
int normflag,scaleflag,overwrite,biasflag,colextra;
bigint nvalid,nvalid_last;
double adof,cdof;
char *format,*format_user;
char *tstring,*sstring,*id_bias;
int *which,*argindex,*value2index;
char **ids;