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-rw-r--r--src/powder_plot.c32
1 files changed, 19 insertions, 13 deletions
diff --git a/src/powder_plot.c b/src/powder_plot.c
index 736a9b99..d8a3f6d7 100644
--- a/src/powder_plot.c
+++ b/src/powder_plot.c
@@ -693,13 +693,13 @@ static void show_help(const char *s)
" -p, --pdb=<file> Get unit cell from PDB file. (.hkl files only)\n"
" -y, --symmetry=<sym> The symmetry of crystal (.hkl files only)\n"
" -s, --bins=n Makes histogram with n bins (default is 100).\n"
-" --spacing=<type> Use 'type' to select the q spacing.\n"
+" --spacing=<type> Use 'type' to select the 1/d spacing.\n"
" Choose from:\n"
" linear : linear (default)\n"
-" q2 : even spacing in Wilson plots\n"
+" wilson : even spacing in Wilson plots\n"
" volume : constant volume\n"
-" --q-max=n The maximum q to be considered in plot.\n"
-" --q-min=n The minimum q to be considered in plot.\n"
+" --max=n The maximum 1/d to be considered in plot.\n"
+" --min=n The minimum 1/d to be considered in plot.\n"
" -d, --data=<type> Use to select the kind of stream data in histogram.\n"
" Choose from:\n"
" reflection : uses peak positons from indexed\n"
@@ -716,8 +716,8 @@ static void show_help(const char *s)
" table included in the HDF5 file.\n"
" --only-indexed Use with -data=peaks or h5 if you want to use the\n"
" peak list of only indexed patterns\n"
-" --no-q-scaling Use with .hkl files if you want to not scale the\n"
-" powder by 1/q^2\n"
+" --no-d-scaling Use with .hkl files if you want to not scale the\n"
+" powder by d^2\n"
" --ring-corr Use if you want to scale the powder plot to\n"
" correct for the fractional area sampled of the\n"
" powder ring\n"
@@ -785,13 +785,13 @@ int main(int argc, char *argv[])
{"pdb", 1, NULL, 'p'},
{"symmetry", 1, NULL, 'y'},
{"bins", 1, NULL, 's'},
- {"q-max", 1, NULL, 1 },
- {"q-min", 1, NULL, 2 },
+ {"max", 1, NULL, 1 },
+ {"min", 1, NULL, 2 },
{"spacing", 1, NULL, 3 },
{"no-sat-corr", 0, &config_satcorr, 0 },
{"sat-corr", 0, &config_satcorr, 1 },
{"only-indexed", 0, &only_indexed, 1 },
- {"no-q-scaling", 0, &q_scaling, 0 },
+ {"no-d-scaling", 0, &q_scaling, 0 },
{"ring-corr", 0, &ring_corr, 1 },
{"use-redundancy", 0, &use_redundancy, 1 },
{"data", 1, NULL, 'd'},
@@ -853,7 +853,7 @@ int main(int argc, char *argv[])
case 3 :
if (strcmp(optarg, "linear") == 0 ) {
hist_info.spacing = LINEAR;
- } else if (strcmp(optarg, "q2") == 0 ) {
+ } else if (strcmp(optarg, "wilson") == 0 ) {
hist_info.spacing = q2;
} else if (strcmp(optarg, "volume") == 0) {
hist_info.spacing = VOLUME;
@@ -1095,8 +1095,8 @@ int main(int argc, char *argv[])
}
if ( hist_info.q_min >= hist_info.q_max ) {
- ERROR("the minimum q value of: %e "
- "is greator then your max q value of: %e\n",
+ ERROR("the minimum 1/d value of: %e "
+ "is greator then your max 1/d value of: %e\n",
hist_info.q_min, hist_info.q_max);
return 1;
}
@@ -1207,8 +1207,14 @@ int main(int argc, char *argv[])
fh = stdout;
}
+ /* Print header */
+ fprintf(fh, "Command line:");
+ for ( i=0; i<argc; i++ ) {
+ fprintf(fh, " %s", argv[i]);
+ }
+ fprintf(fh, "\n");
fprintf(fh, "I read %i patterns with %i peaks\n", n_patterns, n_peaks);
- fprintf(fh, "q\tN\ttotal\tmean\tstd dev\t std dev of mean\n");
+ fprintf(fh, "1/d(m^-1)\tN\ttotal\tmean\tstd dev\t std dev of mean\n");
for( i=0; i<hist_info.histsize; i++ ) {
fprintf(fh, "%5e\t%i\t%5e\t%5e\t%5e\t%5e\n",