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authorThomas White <taw@physics.org>2010-09-24 15:24:08 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:59 +0100
commit1375c1a6a8dc0d29a5aeedcb01ff218f440b9dc5 (patch)
treed68617f8688b77962860180150393d643175d99f /src
parentf82c4a761826f1efc98b7fe6f73e97b1b05da91a (diff)
compare_hkl: s/luzatti/shells/
Diffstat (limited to 'src')
-rw-r--r--src/compare_hkl.c21
1 files changed, 11 insertions, 10 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 42e40fc7..6cfcd5f4 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -28,7 +28,7 @@
#include "symmetry.h"
-/* Number of bins for Luzzati plot */
+/* Number of bins for plot of resolution shells */
#define NBINS (10)
@@ -42,12 +42,13 @@ static void show_help(const char *s)
" -o, --output=<filename> Specify output filename for correction factor.\n"
" -y, --symmetry=<sym> The symmetry of both the input files.\n"
" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n"
+" --shells Plot the figures of merit by resolution.\n"
"\n");
}
-static void plot_luzzati(const double *ref1, const double *ref2,
- ReflItemList *items, double scale, UnitCell *cell)
+static void plot_shells(const double *ref1, const double *ref2,
+ ReflItemList *items, double scale, UnitCell *cell)
{
double num[NBINS];
double den[NBINS];
@@ -56,13 +57,13 @@ static void plot_luzzati(const double *ref1, const double *ref2,
FILE *fh;
if ( cell == NULL ) {
- ERROR("Need the unit cell to plot the Luzzati plot.\n");
+ ERROR("Need the unit cell to plot resolution shells.\n");
return;
}
- fh = fopen("luzzati.dat", "w");
+ fh = fopen("shells.dat", "w");
if ( fh == NULL ) {
- ERROR("Couldn't open 'luzzati.dat'\n");
+ ERROR("Couldn't open 'shells.dat'\n");
return;
}
@@ -140,7 +141,7 @@ int main(int argc, char *argv[])
double scale, scale_r2, R1, R2, R1i, Rdiff, pearson;
int i, ncom;
ReflItemList *i1, *i2, *icommon;
- int config_luzzati = 0;
+ int config_shells = 0;
char *pdb = NULL;
double *esd1;
double *esd2;
@@ -152,7 +153,7 @@ int main(int argc, char *argv[])
{"help", 0, NULL, 'h'},
{"output", 1, NULL, 'o'},
{"symmetry", 1, NULL, 'y'},
- {"luzzati", 0, &config_luzzati, 1},
+ {"shells", 0, &config_shells, 1},
{"pdb", 1, NULL, 'p'},
{0, 0, NULL, 0}
};
@@ -306,8 +307,8 @@ int main(int argc, char *argv[])
STATUS("Pearson r(F) = %5.4f (zeroing negative intensities)\n",
pearson);
- if ( config_luzzati ) {
- plot_luzzati(ref1, ref2_transformed, icommon, scale_r2, cell);
+ if ( config_shells ) {
+ plot_shells(ref1, ref2_transformed, icommon, scale_r2, cell);
}
if ( outfile != NULL ) {