From 4b29d253427e620ed549cb829d99c8f1b9b7af29 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Thu, 1 Mar 2012 18:04:22 +0100
Subject: More documentation work

---
 src/check_hkl.c   | 15 ++++++---------
 src/compare_hkl.c |  2 +-
 src/render_hkl.c  |  4 +++-
 3 files changed, 10 insertions(+), 11 deletions(-)

(limited to 'src')

diff --git a/src/check_hkl.c b/src/check_hkl.c
index bdcc838f..9473f9f6 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -53,9 +53,9 @@ static void show_help(const char *s)
 "\n"
 "  -h, --help                 Display this help message.\n"
 "  -y, --symmetry=<sym>       The symmetry of the input file.\n"
-"  -p, --pdb=<filename>       PDB file to use (default: molecule.pdb).\n"
-"      --rmin=<res>           Fix lower resolution limit for --shells (m^-1).\n"
-"      --rmax=<res>           Fix upper resolution limit for --shells (m^-1).\n"
+"  -p, --pdb=<filename>       PDB file to use.\n"
+"      --rmin=<res>           Fix lower resolution limit for resolution shells. (m^-1).\n"
+"      --rmax=<res>           Fix upper resolution limit for resolution shells. (m^-1).\n"
 "      --sigma-cutoff=<n>     Discard reflections with I/sigma(I) < n.\n"
 "\n");
 }
@@ -91,11 +91,6 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
 	double bsx, bsy, bsz;
 	double csx, csy, csz;
 
-	if ( cell == NULL ) {
-		ERROR("Need the unit cell to plot resolution shells.\n");
-		return;
-	}
-
 	fh = fopen("shells.dat", "w");
 	if ( fh == NULL ) {
 		ERROR("Couldn't open 'shells.dat'\n");
@@ -382,7 +377,9 @@ int main(int argc, char *argv[])
 	file = strdup(argv[optind++]);
 
 	if ( pdb == NULL ) {
-		pdb = strdup("molecule.pdb");
+		ERROR("You need to provide a PDB file containing"
+		       " the unit cell.\n");
+		return 1;
 	}
 	cell = load_cell_from_pdb(pdb);
 	free(pdb);
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 9d848fe1..3fc18fea 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -76,7 +76,7 @@ static void show_help(const char *s)
 "  -h, --help                 Display this help message.\n"
 "  -o, --ratio=<filename>     Specify output filename for ratios.\n"
 "  -y, --symmetry=<sym>       The symmetry of both the input files.\n"
-"  -p, --pdb=<filename>       PDB file to use (default: molecule.pdb).\n"
+"  -p, --pdb=<filename>       PDB file to use.\n"
 "      --shells=<FoM>         Plot this figure of merit in resolution shells.\n"
 "                              Choose from: 'Rsplit', 'R1f' and 'R1i'.\n"
 "      --rmin=<res>           Fix lower resolution limit for --shells (m^-1).\n"
diff --git a/src/render_hkl.c b/src/render_hkl.c
index ebb2947b..ceab672f 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -59,7 +59,7 @@ static void show_help(const char *s)
 "                           Default: 1,0,0.\n"
 "  -r, --right=<h>,<k>,<l> Indices for the axis in the 'right' (roughly)\n"
 "                           direction.  Default: 0,1,0.\n"
-"  -o, --output=<filename> Output filename (not for POV-ray).  Default: za.pdf\n"
+"  -o, --output=<filename> Output filename.  Default: za.pdf\n"
 "      --boost=<val>       Squash colour scale by <val>.\n"
 "  -p, --pdb=<file>        PDB file from which to get the unit cell.\n"
 "  -y, --symmetry=<sym>    Expand reflections according to point group <sym>.\n"
@@ -80,6 +80,8 @@ static void show_help(const char *s)
 "                                     reflection (no 'epsilon' correction).\n"
 "\n"
 "      --colour-key        Draw (only) the key for the current colour scale.\n"
+"                           The key will be written to 'key.pdf' in the\n"
+"                           current directory.\n"
 "\n"
 "  -h, --help              Display this help message.\n"
 );
-- 
cgit v1.2.3