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| author | Thomas White <taw@physics.org> | 2012-04-03 14:36:58 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-04-03 14:36:58 +0200 |
| commit | 902378fa6beb49b171834ab2c9357f281824be30 (patch) | |
| tree | 390c66056af64c5f2f07f7832be7fa3fabe10dc1 | |
| parent | c876a962ba6ffa84233429928ec55f7326d8e5e5 (diff) | |
partial_sim: Document --pgraph
| -rw-r--r-- | doc/man/partial_sim.1 | 11 | ||||
| -rw-r--r-- | src/partial_sim.c | 4 |
2 files changed, 15 insertions, 0 deletions
diff --git a/doc/man/partial_sim.1 b/doc/man/partial_sim.1 index 5b44d34f..e41708ed 100644 --- a/doc/man/partial_sim.1 +++ b/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. diff --git a/src/partial_sim.c b/src/partial_sim.c index 31822eca..39621a6c 100644 --- a/src/partial_sim.c +++ b/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; |