diff options
| author | Thomas White <taw@physics.org> | 2010-09-24 15:24:08 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:59 +0100 |
| commit | 1375c1a6a8dc0d29a5aeedcb01ff218f440b9dc5 (patch) | |
| tree | d68617f8688b77962860180150393d643175d99f /src/compare_hkl.c | |
| parent | f82c4a761826f1efc98b7fe6f73e97b1b05da91a (diff) | |
compare_hkl: s/luzatti/shells/
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 21 |
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 ) { |