partial_sim: Document --pgraph

doc/man/partial_sim.1

@@ -71,6 +71,17 @@ When combined with with \fB-i\fR, specifies the symmetry of the input reflection
 .PD
 Add random values with a flat distribution to the components of the reciprocal lattice vectors written to the stream, simulating indexing errors.  The maximum value that will be added is +/- \fIval\fR percent.
 
+.PD 0
+.B
+.IP "\fB--pgraph=\fR\fIfilename\fR
+.PD
+Write reflection statistics to \fifilename\fR.  The file consists of a one-line
+header and has columns as follows: the centre of the resolution bin (in inverse
+nanometres), the number of reflections in that bin across the whole simulated
+data set, the mean partiality for the bin, and the maximum partiality which was
+encountered in the bin.
+
+
 .SH AUTHOR
 This page was written by Thomas White.
 

src/partial_sim.c

@@ -178,6 +178,8 @@ static void show_help(const char *s)
 " -c, --cnoise=<val>       Add random noise, with a flat distribution, to the\n"
 "                          reciprocal lattice vector components given in the\n"
 "                          stream, with maximum error +/- <val> percent.\n"
+"     --pgraph=<file>      Write reflection counts and partiality statistics\n"
+"                           to <file>.\n"
 "\n"
 );
 }
@@ -538,6 +540,8 @@ int main(int argc, char *argv[])
 
 		if ( fh != NULL ) {
 
+			fprintf(fh, "1/d_nm #refl  pmean  pmax\n");
+
 			for ( i=0; i<NBINS; i++ ) {
 
 				double rcen;