plot.xm

一个很好的分子动力学程序

#######################################################################
#                                                                     #
#  Example:  Making a PLOT                                            #
#                                                                     #
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#                                                                     #
#    XMD can produce plots on Postscript or Canon Laser printers.     #
#  This example generates a B2 lattice and prints two different       #
#  plots.  In the first example, some of the atoms are displaced,     #
#  and the original atoms are plotted along with "tails" showing the  #
#  displacements.  The second plot prints the original atoms with     #
#  bonds connecting those atoms separted by a 2nd neighbor distance   #
#                                                                     #
#######################################################################
#
#
#  Make B2 lattice
#
box 4 4 4
particle 2
1  0.25 0.25 0.25
2  0.75 0.75 0.75
dup  3  1 0 0
dup  3  0 1 0
dup  3  0 0 1
#
#  Save original positions as reference step
#
refstep
#
#  Displace some atoms
#
select box 1 1 1 3 3 3
move 0.125 0.125 0.0
#
#  Exchange current step (the displaced atoms) and original positions
#
refstep swap
#
#  Set up plot parameters required by both plots
#
# Postscript Printer
plot device postscript
# Number of pages
plot page 1
# Number of layers
plot layer 4
# Orientation of plot (vertical axis y, horizontal axis x)
plot orient y/x
# Atom symbols
select type 1
plot symbol fill cir 0.125
select type 2
plot symbol      cir 0.25
#
#  1st Plot: displacement plot with tails
#
# Use displacement
plot disp on
# Plot label
label 1
This is an example of a displacement plot (with tails).
# plot to output postscript file
plot write plot.ps
#
#  2nd Plot: Bond plot
#
# Shut off displacements
plot disp off
#  Turn on bonds
plot bond on 0.0 2.25
# Plot label
label 1
This is an example of a bond plot.
# append plot to end of postscript file
plot write +plot.ps