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authorThomas White <taw@physics.org>2012-05-22 15:12:51 +0200
committerThomas White <taw@physics.org>2012-05-22 15:12:51 +0200
commit9af9d74f4d3260972566651f534e3e797da7543f (patch)
treec9b79cbcb85eb93dc9e99babb405bd30c4d6bd10 /doc/man/pattern_sim.1
parent8aae37896eab7414ab5f384e4152f72e57d0c788 (diff)
parentf080e3ac0a741e55d573e14c98c1e0250fb881df (diff)
Merge branch 'master' into tom/speed
Diffstat (limited to 'doc/man/pattern_sim.1')
-rw-r--r--doc/man/pattern_sim.1106
1 files changed, 106 insertions, 0 deletions
diff --git a/doc/man/pattern_sim.1 b/doc/man/pattern_sim.1
index b0d2fa06..bd2b35e4 100644
--- a/doc/man/pattern_sim.1
+++ b/doc/man/pattern_sim.1
@@ -30,6 +30,96 @@ The result will be written to an HDF5 file in the current directory with the nam
.SH OPTIONS
+.PD 0
+.IP "\fB-p\fR \fIunitcell.pdb\fR"
+.IP \fB--pdb=\fR\fIunitcell.pdb\fR
+.PD
+Specify the name of the PDB file containing at least a CRYST1 line describing the unit cell.
+
+.PD 0
+.IP \fB--gpu\fR
+.PD
+Use the GPU to speed up the calculation. Requires that OpenCL libraries and drivers are available, and that CrystFEL was compiled with OpenCL enabled.
+
+.PD 0
+.IP \fB--gpu-dev=\fRIn\fR
+.PD
+Use GPU device number \fIn\fR. If you omit this option, the list of GPU devices will be shown when you run pattern_sim.
+
+.PD 0
+.IP "\fB-g\fR \fIfilename\fR"
+.IP \fB--geometry=\fR\fIfilename\fR
+.PD
+Read the detector geometry description from \fIfilename\fR. See \fBman crystfel_geometry\fR for more information.
+
+.PD 0
+.IP "\fB-b\fR \fIfilename\fR"
+.IP \fB--beam=\fR\fIfilename\fR
+.PD
+Read the beam description from \fIfilename\fR. See \fBman crystfel_geometry\fR for more information.
+
+.PD 0
+.IP "\fB-n\fR \fn\fR"
+.IP \fB--number=\fR\fIn\fR
+.PD
+Simulate \fIn\fR patterns. Default: \fB-n 1\fR.
+
+.PD 0
+.IP \fB--no-images\fR
+.PD
+Do not save any HDF5 files apart from the powder pattern (if requested).
+
+.PD 0
+.IP "\fB-o\fR \fIfilename\fR"
+.IP \fB--output=\fR\fIfilename\fR
+.PD
+Write the pattern to \fIfilename\fR. The default is \fB--output=sim.5\fR. If more than one pattern is to be simulated (see \fB--number\fR), the filename will be postfixed with a hyphen, the image number and then '.h5'.
+
+.PD 0
+.IP \fB-r\fR
+.IP \fB--random-orientation\fR
+.PD
+Make up a random orientation for each pattern simulated.
+
+.PD 0
+.IP \fB--powder=\fR\fIfilename\fR
+.PD
+Write the sum of all patterns to \fIfilename\fR.
+
+.PD 0
+.IP "\fB-i\fR \ffilename\fR"
+.IP \fB--intensities=\fR\fIfilename\fR
+.PD
+Get the intensities and phases at the reciprocal lattice points from \fIfilename\fR.
+
+.PD 0
+.IP "\fB-y\fR \fIpointgroup\fR"
+.IP \fB--symmetry=\fR\fIpointgroup\fR
+.PD
+Use \fIpointgroup\fR as the symmetry of the intensity list (see \fB--intensities\fR).
+
+.PD 0
+.IP "\fB-t\fR \fImethod\fR"
+.IP \fB--gradients=\fR\fImethod\fR
+.PD
+Use \fImethod\fR as way of calculating the molecular transform between reciprocal lattice points. See the section \fBGRADIENT METHODS\fR below.
+
+.PD 0
+.IP \fB--really-random\fR
+.PD
+Seed the random number generator using the kernel random number generator (/dev/urandom). This means that truly random numbers for the orientation and crystal size, instead of the same sequence being used for each new run.
+
+.PD 0
+.IP \fB--min-size=\fR\fImin\fR
+.IP \fB--min-size=\fR\fImax\fR
+.PD
+Generate random crystal sizes between \fImin\fR and \fImax\fR nanometres. These options must be used together.
+
+.PD 0
+.IP \fB--no-noise\fR
+.PD
+Do not calculate Poisson noise.
+
.SH REFLECTION LISTS
@@ -76,6 +166,22 @@ algorithm. When the intensity is sufficiently high that Knuth's algorithm
would result in machine precision problems, a normal distribution with
standard deviation sqrt(I) is used instead.
+.SH GRADIENT METHODS
+
+The available options for \fB--gradients\fR as as follows:
+
+.IP \fBmosaic\fR
+.PD
+Take the intensity of the nearest Bragg position. This is the fastest method and the only one supported on the GPU, but the least accurate.
+
+.IP \fBinterpolate\fR
+.PD
+Interpolate trilinearly between six adjacent Bragg intensities. This method has intermediate accuracy.
+
+.IP \fBphased\fR
+.PD
+As 'interpolate', but take phase values into account. This is the most accurate method, but the slowest.
+
.SH AUTHOR
This page was written by Thomas White.