forked from lijiext/lammps
242 lines
4.4 KiB
Groff
Executable File
242 lines
4.4 KiB
Groff
Executable File
.if !'\*(.T'ps' .if !'\*(.T'html' .tm warning: eqn should have been given a `-T\*(.T' option
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.if '\*(.T'html' .if !'ps'ps' .tm warning: eqn should have been given a `-Tps' option
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.if '\*(.T'html' .if !'ps'ps' .tm warning: (it is advisable to invoke groff via: groff -Thtml -e)
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.lf 1 /usr/share/groff/1.18.1.1/tmac/eqnrc
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.\" Startup file for eqn.
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.EQ
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.nr 0C \n(.C
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.cp 0
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.ds 10
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.cp \n(0C
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.lf 63
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.EN
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.lf 1 asphere_vis.manpage
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.TH asphere_vis 1 "October 22, 2007" "asphere_vis (Graphics Utilities) 0.2" "Graphics Utilities"
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.SH NAME
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\fBasphere_vis\fR - Tools for ellipsoid visualization in PyMol of a LAMMPS trajectory.
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.PD 2
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.SH VERSION
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.PD 1
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Version 0.2
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.PD 2
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.SH SYNOPSIS
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.PD 1
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.TP
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\fBasphere_vis\fR flavor_file dump_file output_py_file [\fB-b\fR] [\fB-f\fR \fImax_frame\fR] [\fB-h\fR] [\fB-i\fR \fIstart_frame\fR \fIskip\fR \fIend_frame\fR] [\fB-n\fR \fInotice_level\fR] [\fB-o\fR] [\fB-r\fR \fIellip_res\fR] [\fB-s\fR]
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.br
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.PD 2
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.SH DESCRIPTION
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.PD 1
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Tool for converting LAMMPS trajectories into compiled graphics objects for visualization in PyMol. The \fIflavor_file\fR is an input file that describes the color, transparency, and size/shape of each atom type. The \fIflavor_file\fR consists of two possible line formats. For spherical particles, the format is:
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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\fIatom_type color alpha diameter\fR
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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where alpha is used to adjust the transparency of the particle. For ellipsoidal particles, the format is:
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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\fIatom_type color alpha diameter_x diameter_y diameter_z\fR
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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Ellipsoidal and spherical line formats can be mixed in the same \fIflavor_file\fR For any atom type not listed in the \fIflavor_file\fR a blue sphere of size 1 is assumed.
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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The \fIdump_file\fR is a LAMMPS trajectory. For atom types specified as spherical in the \fIflavor_file\fR, the \fIdump_file\fR must contain \fItag type x y z\fR as the first columns. For atom types specified as ellipsoidal in the \fIflavor_file\fR, the columns are \fItag type x y z quatw quati quatj quatk\fR.The latter can be gerenated, for example, with the LAMMPS dump_style custom command with the following arguments in order:
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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\fItag type x y z quatw quati quatj quatk\fR
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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The output file is a python file for input to Pymol. This can be viewed from the command line using \fIpymol output.py\fR or by using the \fIrun\fR command from within Pymol.
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.PD 2
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.SH PARAMETERS
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.PD 1
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.TP
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\fB-b\fR
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When used with \fB-s\fR, the option will number the filenames based on the frame number. By default, they are numbered consequtively from zero.
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.TP
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\fB-f\fR \fImax_frame\fR
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.PD 0
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.TP
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.PP
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.PD 1
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Do not write more than \fImax_frame\fR frames to the output file.
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.TP
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\fB-h\fR
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Print out the man page for help
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.TP
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\fB-i\fR \fIstart_frame\fR \fIskip\fR \fIend_frame\fR
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.PD 0
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.TP
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.PP
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.PD 1
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Render the specified frame interval inclusive between \fIstart_frame\fR and \fIend_frame\fR. \fIskip\fR gives the number of frames to \fIskip\fR between each rendered frame. A value of 0 outputs every frame between \fIstart_frame\fR and \fIend_frame\fR. The first frame in the dump file is frame 0.
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.TP
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\fB-n\fR \fInotice_level\fR
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.PD 0
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.TP
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.PP
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.PD 1
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Set the degree of program output. Use:
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.PD 0
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.PP
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.PD 1
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.PD 0
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.PP
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.PD 1
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\fB-n\fR 0 No output
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.PD 0
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.PP
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.PD 1
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\fB-n\fR 10 Normal program output
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.PD 0
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.PP
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.PD 1
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\fB-n\fR 20 Parameters useful for reproducing the results
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.PD 0
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.PP
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.PD 1
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\fB-n\fR 30 All output
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.TP
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\fB-o\fR
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Do not output the outline for the simulation box.
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.TP
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\fB-r\fR \fIellip_res\fR
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.PD 0
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.TP
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.PP
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.PD 1
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Resolution of ellipsoids in PyMol. The number of triangles per ellipsoid is equal to 2*(\fIellip_res\fR^2). Default is 10.
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.TP
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\fB-s\fR
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Output the results into separate .py files. The filename and extension for the output files is taken from \fIoutput_py_file\fR.
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.PD 2
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.SH AVAILABLE COLORS
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.PD 1
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.PD 0
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.PP
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.PD 1
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black
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.PD 0
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.PP
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.PD 1
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blue
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.PD 0
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.PP
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.PD 1
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brown
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.PD 0
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.PP
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.PD 1
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cmyk_blue
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.PD 0
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.PP
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.PD 1
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cmyk_marine
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.PD 0
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.PP
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.PD 1
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deep
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.PD 0
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.PP
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.PD 1
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forest
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.PD 0
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.PP
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.PD 1
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green
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.PD 0
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.PP
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.PD 1
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grey
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.PD 0
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.PP
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.PD 1
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hotpink
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.PD 0
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.PP
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.PD 1
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magenta
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.PD 0
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.PP
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.PD 1
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marine
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.PD 0
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.PP
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.PD 1
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orange
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.PD 0
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.PP
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.PD 1
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purple
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.PD 0
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.PP
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.PD 1
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red
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.PD 0
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.PP
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.PD 1
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slate
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.PD 0
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.PP
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.PD 1
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teal
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.PD 0
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.PP
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.PD 1
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wheat
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.PD 0
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.PP
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.PD 1
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white
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.PD 0
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.PP
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.PD 1
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yellow
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.PD 0
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.PP
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.PD 1
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.PD 2
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.SH AUTHORS
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.PD 1
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W. Michael Brown
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