[xcrysden] can not open saved xcrysden script files (version 1.5.53)
wangyx
wyxphy at yahoo.com.cn
Fri Jan 11 04:00:36 CET 2013
Dear Dr. Anton Kokalj,
Thank you!
It happens for all cases.
The attached file is the script file.
Yuanxu WANG
在 2013年1月10日 星期四 13:55:02，Tone Kokalj 写道：
> On Tue, 2013-01-08 at 08:31 +0800, Yuanxu Wang wrote:
> > Dear users,
> >
> > I installed semishared xcrysden (version 1.5.53). After I modified
> > structure (labels et al.), I saved it as xcrysden script file. Then I
> > open it by using "xcrysden -s o.xcrysden". Xcrysden is closed
> > suddenly.
>
> Does it happen with all the scripts or with just the particulate one you
> are mentioning? If the latter applies, please send me the script.
>
> Regards,
-------------- next part --------------
# ------------------------------------------------------------------------
# This is the script saved via the XCRYSDEN "File-->Save Current State
# and Structure" menu. This feature saves the currently displayed
# structure. When it will be loaded again it will recall all the
# display parameters, such as orientation, zoom, perspective, ...
#
# Execute this script as: xcrysden --script this_file_name
#
# File created by wyx on wyxphy.site
# File creation date: Xxx Xxx XX XX:XX:XX CEST 20XX
# ------------------------------------------------------------------------
# ======================================================================== #
# #
# STRUCTURE-PART OF THE FILE #
# #
# ======================================================================== #
# ------------------------------------------------------------------------
# BEGIN: XSF structure data
# ------------------------------------------------------------------------
# Store the content of the XSF file in the xsfStructure variable
set xsfStructure {
CRYSTAL
PRIMVEC
8.2960630000 0.0377060000 0.0000000000
0.0450170000 9.9085740000 0.0000000000
0.0000000000 0.0000000000 5.4472440000
CONVVEC
8.2960630000 0.0377060000 0.0000000000
0.0450170000 9.9085740000 0.0000000000
0.0000000000 0.0000000000 5.4472440000
PRIMCOORD
48 1
1 0.0460680000 9.8989490000 5.3609320000
1 0.0460680000 9.8989490000 2.8099340000
1 8.3137110000 4.9831420000 5.4238050000
1 8.3137110000 4.9831420000 2.7470610000
1 4.1497620000 0.0345160000 0.0878150000
1 4.1497620000 0.0345160000 2.6358070000
1 4.1923010000 4.9933230000 0.1184830000
1 4.1923010000 4.9933230000 2.6051390000
1 2.0457120000 2.4877870000 1.3618110000
1 2.0755590000 2.4873090000 4.0854330000
1 2.0834160000 7.4485640000 1.3618110000
1 2.1792890000 7.4810230000 4.0854330000
1 6.2559490000 2.4924470000 1.3618110000
1 6.1933730000 2.5106610000 4.0854330000
1 6.3025400000 7.4541160000 1.3618110000
1 6.2293300000 7.4616010000 4.0854330000
2 0.5266650000 1.9921530000 0.0047390000
2 0.5266650000 1.9921530000 2.7188830000
2 0.5764820000 6.9571460000 0.0023040000
2 0.5764820000 6.9571460000 2.7213180000
2 4.6632180000 2.0371410000 5.4465140000
2 4.6632180000 2.0371410000 2.7243520000
2 4.7476670000 7.0014000000 0.0198120000
2 4.7476670000 7.0014000000 2.7038100000
2 3.6174250000 2.9895170000 0.0136620000
2 3.6174250000 2.9895170000 2.7099600000
2 3.6676720000 7.9394320000 0.0142830000
2 3.6676720000 7.9394320000 2.7093390000
2 7.7383540000 2.9680090000 0.0149690000
2 7.7383540000 2.9680090000 2.7086530000
2 7.8211950000 7.9381160000 5.4350810000
2 7.8211950000 7.9381160000 2.7357860000
2 1.5405250000 4.4924610000 1.3618110000
2 1.2373380000 4.1992320000 4.0854330000
2 1.5407560000 9.4480340000 1.3618110000
2 1.6492370000 9.4433950000 4.0854330000
2 5.7389230000 4.4897940000 1.3618110000
2 5.6817180000 4.5198940000 4.0854330000
2 5.7907140000 9.4583540000 1.3618110000
2 5.6853070000 9.4692890000 4.0854330000
2 2.5494030000 0.4859600000 1.3618110000
2 2.6635080000 0.4629070000 4.0854330000
2 2.6016160000 5.4541350000 1.3618110000
2 6.8125540000 0.4839340000 1.3618110000
2 6.6975560000 0.4986310000 4.0854330000
2 6.7960880000 5.4345470000 1.3618110000
2 6.7415230000 5.4650540000 4.0854330000
3 2.9729780000 5.6158930000 4.0854330000
}
# END of defintion of xsfStructure variable
WriteFile $system(SCRDIR)/xc_xsf.$system(PID) $xsfStructure w
::scripting::open --xsf $system(SCRDIR)/xc_xsf.$system(PID)
# ------------------------------------------------------------------------
# END: XSF structure data
# ------------------------------------------------------------------------
# ======================================================================== #
# #
# STATE-PART OF THE FILE #
# #
# ======================================================================== #
# ------------------------------------------------------------------------
# definition of xcMisc array
# ------------------------------------------------------------------------
array set xcMisc {ImageMagick.import /usr/bin/import reduce_to {} rescale_image_list {up down left right center rotXY rotXZ rotYZ rotAB rotAC rotBC wireframes_2d pointlines_2d pipeballs_2d ballsticks2_2d ballsticks1_2d spacefills_2d spacefills_3d ballsticks_3d pipeballs_3d sticks_3d dm_wire dm_solid dm_anaglyph dm_stereo dm_smooth dm_flat rep_unit rep_asym} resolution 1920x1200 gif_encoder convert status_init_label {Building GUI ...} wm_rootYshift 0 debug 0 convert /usr/bin/convert titlefile /home/wyx/xcrys_tmp/xc_9999/p.xsf xwd /usr/bin/xwd resolution_ratio1 1.0 resolutionX 1920 resolution_ratio2 1.0 wm_rootXshift 0 resolutionY 1200 ImageMagick.convert /usr/bin/convert}
# ------------------------------------------------------------------------
# display "waiting" toplevel and watch-cursor
# ------------------------------------------------------------------------
set wait_window [DisplayUpdateWidget "Reconstructing" "Reconstructing the structure and display parameters. Please wait"]
SetWatchCursor
set xcCursor(dont_update) 1
# ------------------------------------------------------------------------
# size of the main window fonts
# ------------------------------------------------------------------------
wm geometry . 1920x1136
# ------------------------------------------------------------------------
# BEGIN: create fonts
# ------------------------------------------------------------------------
saveState:fontCreate font10 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font1 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font11 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font2 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font12 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font3 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font13 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font4 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkDefaultFont -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkMenuFont -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font14 -family {DejaVu Sans Mono} -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font5 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font15 -family {Nimbus Roman No9 L} -size 47 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font6 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font7 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkHeadingFont -family Arial -size -12 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate font8 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate font9 -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkTooltipFont -family Arial -size -10 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkTextFont -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkCaptionFont -family Arial -size -14 -weight bold -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkSmallCaptionFont -family Arial -size -10 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkFixedFont -family {DejaVu Sans Mono} -size -12 -weight normal -slant roman -underline 0 -overstrike 0
saveState:fontCreate TkIconFont -family Arial -size -12 -weight normal -slant roman -underline 0 -overstrike 0
# ------------------------------------------------------------------------
# END: create fonts
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: take care of display-mode
# ------------------------------------------------------------------------
set translationStep 0.05
set rotstep 10
set light On
Lighting On
array set mode2D {PL Off SF Off WF Off BS1 Off PB Off BS2 Off}
array set mode3D {space Off sticks On pipe Off balls On}
array set dispmode {mode3D_name BS mode3D Preset mode3D_f2_packinfo {-in .ctrl.c.f.fr3 -anchor center -expand 1 -fill x -ipadx 0 -ipady 0 -padx 0 -pady 0 -side top} style 3D mode3D_ModeFrame .ctrl.c.f.fr3.2.a0}
saveState:displayMode
set style3D(draw) solid; Style3D draw solid
set style3D(shade) smooth; Style3D shade smooth
set viewer(rot_zoom_button_mode) Discrete; Viewer:rotZoomButtonMode
# ------------------------------------------------------------------------
# END: take care of display-mode
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# Number of Units Drawn
# ------------------------------------------------------------------------
set nxdir 1
set nydir 1
set nzdir 1
# ------------------------------------------------------------------------
# BEGIN: Atomic-Labels/Fonts
# ------------------------------------------------------------------------
array set atomLabel {globalFont {-*-Nimbus Roman No9 L-medium-r-*-*-47-*-*-*-*-*-*-*} lastfont font15 atomFont.brightID 3 fontBrowser {Simple Font Browser} globalFont.darkID 2 globalFont.brightColor {1.0 1.0 1.0} atomFont.label {} atomFont.do_display 1 atomFont.darkColor {0.0 0.0 0.0} atomFont.entry .atom_label.nb.fatomLabel.atom.e1 atomFont {} atomFont.id {} globalFont.brightID 1 atomTypes.do_not_display {} atomFont.darkID 4 atomFont.brightColor {1.0 1.0 1.0} globalFont.do_display 1 atomIDs.do_not_display {} globalFont.darkColor {0.0 0.0 0.0}}
set t [ModAtomLabels]
.mesa xc_setfont {-*-Nimbus Roman No9 L-medium-r-*-*-47-*-*-*-*-*-*-*} {1.0 1.0 1.0} {0.0 0.0 0.0}
ModAtomLabels:advancedCheckButton default
ModAtomLabels:advancedCheckButton custom
ModAtomLabels:advancedCloseUpdate dummy update
CancelProc $t
# ------------------------------------------------------------------------
# END: Atomic-Labels/Fonts
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Various colors
# ------------------------------------------------------------------------
xc_newvalue .mesa 8 0 0.770000 1.000000 0.420000
xc_newvalue .mesa 8 1 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 2 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 3 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 4 0.707900 0.707900 0.707900
xc_newvalue .mesa 8 5 0.707900 0.707900 0.707900
xc_newvalue .mesa 8 6 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 7 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 8 0.700000 0.000000 0.000000
xc_newvalue .mesa 8 9 0.834500 0.950000 0.950000
xc_newvalue .mesa 8 10 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 11 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 12 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 13 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 14 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 15 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 16 0.950000 0.950000 0.450000
xc_newvalue .mesa 8 17 0.710000 1.000000 0.000000
xc_newvalue .mesa 8 18 0.950000 0.950000 0.950000
xc_newvalue .mesa 8 19 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 20 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 21 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 22 0.600000 0.600000 0.600000
xc_newvalue .mesa 8 23 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 24 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 25 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 26 0.950000 0.000000 0.000000
xc_newvalue .mesa 8 27 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 28 0.644500 0.804700 0.856900
xc_newvalue .mesa 8 29 0.820000 0.450000 0.140000
xc_newvalue .mesa 8 30 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 31 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 32 0.950000 0.000000 0.950000
xc_newvalue .mesa 8 33 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 34 0.950000 0.950000 0.000000
xc_newvalue .mesa 8 35 0.950000 0.000000 0.000000
xc_newvalue .mesa 8 36 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 37 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 38 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 39 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 40 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 41 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 42 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 43 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 44 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 45 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 46 1.000000 1.000000 1.000000
xc_newvalue .mesa 8 47 1.000000 1.000000 1.000000
xc_newvalue .mesa 8 48 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 49 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 50 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 51 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 52 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 53 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 54 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 55 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 56 0.000000 0.950000 0.950000
xc_newvalue .mesa 8 57 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 58 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 59 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 60 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 61 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 62 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 63 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 64 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 65 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 66 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 67 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 68 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 69 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 70 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 71 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 72 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 73 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 74 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 75 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 76 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 77 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 78 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 79 1.000000 0.850000 0.000000
xc_newvalue .mesa 8 80 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 81 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 82 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 83 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 84 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 85 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 86 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 87 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 88 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 89 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 90 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 91 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 92 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 93 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 94 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 95 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 96 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 97 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 98 0.750000 0.750000 0.750000
xc_newvalue .mesa 8 99 0.931400 0.875500 0.801000
xc_newvalue .mesa 8 100 0.931400 0.875500 0.801000
xc_newvalue .mesa 26 1.000000 1.000000 1.000000 1.0
xc_newvalue .mesa 17 0.880000 1.000000 0.670000
# ------------------------------------------------------------------------
# END: Various colors
# ------------------------------------------------------------------------
xc_newvalue .mesa 0
# ------------------------------------------------------------------------
# Various parameters
# ------------------------------------------------------------------------
xc_newvalue .mesa 13 1.050000000000000
xc_newvalue .mesa 6 0.400000000000000
xc_newvalue .mesa 7 0.600000000000000
xc_newvalue .mesa 9 1.000000000000000
xc_newvalue .mesa 10 1.000000000000000
xc_newvalue .mesa 18 1.000000000000000
xc_newvalue .mesa 10010 1.000000000000000
xc_newvalue .mesa 10009 1.000000000000000
xc_newvalue .mesa 11 6.000000000000000
xc_newvalue .mesa 19 0.100000000000000
xc_newvalue .mesa 24 30.000000000000000
xc_newvalue .mesa 28 3.000000000000000
xc_newvalue .mesa 29 2.500000000000000
xc_newvalue .mesa 10029 1.000000000000000
xc_newvalue .mesa 23 0.000000 0.000000 0.000000 1.000000
# ------------------------------------------------------------------------
# Various displays (i.e. checkbuttons of DISPLAY menu)
# ------------------------------------------------------------------------
array set check {pseudoDens 0 perspective 0 labels 1 depthcuing 0 crds 0 wigner 0 antialias 0 Hbonds 0 forces 0 frames 1 unibond 0 perpective 0}
CrdSist
AtomLabels
CrysFrames
Unibond
forceVectors .mesa
Hbonds .mesa
WignerSeitz
Perspective
# ------------------------------------------------------------------------
# Various displays (i.e. radiobuttons DISPLAY menu)
# ------------------------------------------------------------------------
array set radio {space {SpaceFill based on covalent radii} .mesa,bg #000000 cellmode conv frames rods unitrep cell hexamode parapipedal ball {Balls based on covalent radii}}
CellMode 1
DispFramesAs
xc_newvalue .mesa 2
# ------------------------------------------------------------------------
# BEGIN: Wigner-Seitz Cell
# ------------------------------------------------------------------------
set check(wigner) 1
WignerSeitz
array set ws {rcc 9 rpcc 11 transparent 0 pc 1 ic 6 bc 3 rc 7 hcc 10 not_config_yet 1 selected_pos_color #33ff66 normal_pos_color #ef0000 fc 5 can_disable_color #eeeeee hc 8 ac 2 cc 4 color #55eeff}
array set wsp {sel,10 0 sel,11 0 sel,12 0 sel,13 0 sel,14 0 sel,15 0 sel,16 0 sel,0 0 sel,17 0 sel,1 0 sel,18 0 sel,2 0 sel,19 0 sel,20 0 sel,3 0 sel,21 0 sel,4 0 sel,22 0 sel,5 0 sel,23 0 sel,6 0 sel,24 0 sel,7 0 sel,25 0 sel,8 0 sel,26 0 sel,9 0 sel,27 0 sel,28 0 sel,29 0 sel,30 0 sel,31 0 sel,32 0 sel,33 0 sel,34 0 sel,35 0 sel,36 0 sel,37 0 sel,38 0 sel,39 0 sel,40 0 sel,41 0 sel,42 0 sel,43 0 sel,44 0 sel,45 0 sel,46 0 sel,47 0 sel,48 0 sel,49 0}
array set wsc {sel,10 0 sel,11 0 sel,12 0 sel,13 0 sel,14 0 sel,15 0 sel,16 0 sel,0 0 sel,17 0 sel,1 0 sel,18 0 sel,2 0 sel,19 0 sel,20 0 sel,3 0 sel,21 0 sel,4 0 sel,22 0 sel,5 0 sel,23 0 sel,6 0 sel,24 0 sel,7 0 sel,25 0 sel,8 0 sel,26 0 sel,9 0 sel,27 0 sel,28 0 sel,29 0 sel,30 0 sel,31 0 sel,32 0 sel,33 0 sel,34 0 sel,35 0 sel,36 0 sel,37 0 sel,38 0 sel,39 0 sel,40 0 sel,41 0 sel,42 0 sel,43 0 sel,44 0 sel,45 0 sel,46 0 sel,47 0 sel,48 0 sel,49 0}
SetWignerSeitzInit; update; SetWignerSeitz_OK test; SetWignerSeitz_Cancel .wgnset
# ------------------------------------------------------------------------
# END: Wigner-Seitz Cell
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# BEGIN: Atomic radii
# ------------------------------------------------------------------------
xc_newvalue .mesa 4 0 0.532000
xc_newvalue .mesa 4 1 0.532000
xc_newvalue .mesa 4 2 0.532000
xc_newvalue .mesa 4 3 1.722000
xc_newvalue .mesa 4 4 1.246000
xc_newvalue .mesa 4 5 1.274000
xc_newvalue .mesa 4 6 1.078000
xc_newvalue .mesa 4 7 1.050000
xc_newvalue .mesa 4 8 1.022000
xc_newvalue .mesa 4 9 0.994000
xc_newvalue .mesa 4 10 0.994000
xc_newvalue .mesa 4 11 2.240000
xc_newvalue .mesa 4 12 1.960000
xc_newvalue .mesa 4 13 1.750000
xc_newvalue .mesa 4 14 1.554000
xc_newvalue .mesa 4 15 1.400000
xc_newvalue .mesa 4 16 1.456000
xc_newvalue .mesa 4 17 1.386000
xc_newvalue .mesa 4 18 1.372000
xc_newvalue .mesa 4 19 2.982000
xc_newvalue .mesa 4 20 2.436000
xc_newvalue .mesa 4 21 2.240000
xc_newvalue .mesa 4 22 1.960000
xc_newvalue .mesa 4 23 1.890000
xc_newvalue .mesa 4 24 1.960000
xc_newvalue .mesa 4 25 1.960000
xc_newvalue .mesa 4 26 1.960000
xc_newvalue .mesa 4 27 1.890000
xc_newvalue .mesa 4 28 1.890000
xc_newvalue .mesa 4 29 1.890000
xc_newvalue .mesa 4 30 1.890000
xc_newvalue .mesa 4 31 1.820000
xc_newvalue .mesa 4 32 1.750000
xc_newvalue .mesa 4 33 1.610000
xc_newvalue .mesa 4 34 1.610000
xc_newvalue .mesa 4 35 1.596000
xc_newvalue .mesa 4 36 1.568000
xc_newvalue .mesa 4 37 3.080000
xc_newvalue .mesa 4 38 2.800000
xc_newvalue .mesa 4 39 2.590000
xc_newvalue .mesa 4 40 2.170000
xc_newvalue .mesa 4 41 2.030000
xc_newvalue .mesa 4 42 2.030000
xc_newvalue .mesa 4 43 1.890000
xc_newvalue .mesa 4 44 1.820000
xc_newvalue .mesa 4 45 1.890000
xc_newvalue .mesa 4 46 1.960000
xc_newvalue .mesa 4 47 2.240000
xc_newvalue .mesa 4 48 2.170000
xc_newvalue .mesa 4 49 2.170000
xc_newvalue .mesa 4 50 1.974000
xc_newvalue .mesa 4 51 2.030000
xc_newvalue .mesa 4 52 1.960000
xc_newvalue .mesa 4 53 1.960000
xc_newvalue .mesa 4 54 1.834000
xc_newvalue .mesa 4 55 3.640000
xc_newvalue .mesa 4 56 2.800000
xc_newvalue .mesa 4 57 2.450000
xc_newvalue .mesa 4 58 2.170000
xc_newvalue .mesa 4 59 2.170000
xc_newvalue .mesa 4 60 2.170000
xc_newvalue .mesa 4 61 2.170000
xc_newvalue .mesa 4 62 2.170000
xc_newvalue .mesa 4 63 2.170000
xc_newvalue .mesa 4 64 2.170000
xc_newvalue .mesa 4 65 2.170000
xc_newvalue .mesa 4 66 2.170000
xc_newvalue .mesa 4 67 2.170000
xc_newvalue .mesa 4 68 2.170000
xc_newvalue .mesa 4 69 2.170000
xc_newvalue .mesa 4 70 2.170000
xc_newvalue .mesa 4 71 2.170000
xc_newvalue .mesa 4 72 2.170000
xc_newvalue .mesa 4 73 2.030000
xc_newvalue .mesa 4 74 1.890000
xc_newvalue .mesa 4 75 1.890000
xc_newvalue .mesa 4 76 1.820000
xc_newvalue .mesa 4 77 1.890000
xc_newvalue .mesa 4 78 1.890000
xc_newvalue .mesa 4 79 1.890000
xc_newvalue .mesa 4 80 2.100000
xc_newvalue .mesa 4 81 2.660000
xc_newvalue .mesa 4 82 2.520000
xc_newvalue .mesa 4 83 2.240000
xc_newvalue .mesa 4 84 2.170000
xc_newvalue .mesa 4 85 2.170000
xc_newvalue .mesa 4 86 2.170000
xc_newvalue .mesa 4 87 3.920000
xc_newvalue .mesa 4 88 2.016000
xc_newvalue .mesa 4 89 2.730000
xc_newvalue .mesa 4 90 2.170000
xc_newvalue .mesa 4 91 2.170000
xc_newvalue .mesa 4 92 2.170000
xc_newvalue .mesa 4 93 2.170000
xc_newvalue .mesa 4 94 2.170000
xc_newvalue .mesa 4 95 2.170000
xc_newvalue .mesa 4 96 2.170000
xc_newvalue .mesa 4 97 2.170000
xc_newvalue .mesa 4 98 2.170000
xc_newvalue .mesa 4 99 2.170000
xc_newvalue .mesa 4 100 2.170000
xc_newvalue .mesa 10004 0 0.000000
xc_newvalue .mesa 10004 1 0.399000
xc_newvalue .mesa 10004 2 0.399000
xc_newvalue .mesa 10004 3 1.291500
xc_newvalue .mesa 10004 4 0.934500
xc_newvalue .mesa 10004 5 0.955500
xc_newvalue .mesa 10004 6 0.808500
xc_newvalue .mesa 10004 7 0.787500
xc_newvalue .mesa 10004 8 0.766500
xc_newvalue .mesa 10004 9 0.745500
xc_newvalue .mesa 10004 10 0.745500
xc_newvalue .mesa 10004 11 1.680000
xc_newvalue .mesa 10004 12 1.470000
xc_newvalue .mesa 10004 13 1.312500
xc_newvalue .mesa 10004 14 1.165500
xc_newvalue .mesa 10004 15 1.050000
xc_newvalue .mesa 10004 16 1.092000
xc_newvalue .mesa 10004 17 1.039500
xc_newvalue .mesa 10004 18 1.029000
xc_newvalue .mesa 10004 19 2.236500
xc_newvalue .mesa 10004 20 1.827000
xc_newvalue .mesa 10004 21 1.680000
xc_newvalue .mesa 10004 22 1.470000
xc_newvalue .mesa 10004 23 1.417500
xc_newvalue .mesa 10004 24 1.470000
xc_newvalue .mesa 10004 25 1.470000
xc_newvalue .mesa 10004 26 1.470000
xc_newvalue .mesa 10004 27 1.417500
xc_newvalue .mesa 10004 28 1.417500
xc_newvalue .mesa 10004 29 1.417500
xc_newvalue .mesa 10004 30 1.417500
xc_newvalue .mesa 10004 31 1.365000
xc_newvalue .mesa 10004 32 1.312500
xc_newvalue .mesa 10004 33 1.207500
xc_newvalue .mesa 10004 34 1.207500
xc_newvalue .mesa 10004 35 1.197000
xc_newvalue .mesa 10004 36 1.176000
xc_newvalue .mesa 10004 37 2.310000
xc_newvalue .mesa 10004 38 2.100000
xc_newvalue .mesa 10004 39 1.942500
xc_newvalue .mesa 10004 40 1.627500
xc_newvalue .mesa 10004 41 1.522500
xc_newvalue .mesa 10004 42 1.522500
xc_newvalue .mesa 10004 43 1.417500
xc_newvalue .mesa 10004 44 1.365000
xc_newvalue .mesa 10004 45 1.417500
xc_newvalue .mesa 10004 46 1.470000
xc_newvalue .mesa 10004 47 1.680000
xc_newvalue .mesa 10004 48 1.627500
xc_newvalue .mesa 10004 49 1.627500
xc_newvalue .mesa 10004 50 1.480500
xc_newvalue .mesa 10004 51 1.522500
xc_newvalue .mesa 10004 52 1.470000
xc_newvalue .mesa 10004 53 1.470000
xc_newvalue .mesa 10004 54 1.375500
xc_newvalue .mesa 10004 55 2.730000
xc_newvalue .mesa 10004 56 2.100000
xc_newvalue .mesa 10004 57 1.837500
xc_newvalue .mesa 10004 58 1.627500
xc_newvalue .mesa 10004 59 1.627500
xc_newvalue .mesa 10004 60 1.627500
xc_newvalue .mesa 10004 61 1.627500
xc_newvalue .mesa 10004 62 1.627500
xc_newvalue .mesa 10004 63 1.627500
xc_newvalue .mesa 10004 64 1.627500
xc_newvalue .mesa 10004 65 1.627500
xc_newvalue .mesa 10004 66 1.627500
xc_newvalue .mesa 10004 67 1.627500
xc_newvalue .mesa 10004 68 1.627500
xc_newvalue .mesa 10004 69 1.627500
xc_newvalue .mesa 10004 70 1.627500
xc_newvalue .mesa 10004 71 1.627500
xc_newvalue .mesa 10004 72 1.627500
xc_newvalue .mesa 10004 73 1.522500
xc_newvalue .mesa 10004 74 1.417500
xc_newvalue .mesa 10004 75 1.417500
xc_newvalue .mesa 10004 76 1.365000
xc_newvalue .mesa 10004 77 1.417500
xc_newvalue .mesa 10004 78 1.417500
xc_newvalue .mesa 10004 79 1.417500
xc_newvalue .mesa 10004 80 1.575000
xc_newvalue .mesa 10004 81 1.995000
xc_newvalue .mesa 10004 82 1.890000
xc_newvalue .mesa 10004 83 1.680000
xc_newvalue .mesa 10004 84 1.627500
xc_newvalue .mesa 10004 85 1.627500
xc_newvalue .mesa 10004 86 1.627500
xc_newvalue .mesa 10004 87 2.940000
xc_newvalue .mesa 10004 88 1.512000
xc_newvalue .mesa 10004 89 2.047500
xc_newvalue .mesa 10004 90 1.627500
xc_newvalue .mesa 10004 91 1.627500
xc_newvalue .mesa 10004 92 1.627500
xc_newvalue .mesa 10004 93 1.627500
xc_newvalue .mesa 10004 94 1.627500
xc_newvalue .mesa 10004 95 1.627500
xc_newvalue .mesa 10004 96 1.627500
xc_newvalue .mesa 10004 97 1.627500
xc_newvalue .mesa 10004 98 1.627500
xc_newvalue .mesa 10004 99 1.627500
xc_newvalue .mesa 10004 100 1.627500
# ------------------------------------------------------------------------
# END: Atomic radii
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# load appropriate color-scheme
# ------------------------------------------------------------------------
array set colSh {slab_dir -z slabrange_min 0.00 slabrange_max 1.00 scheme atomic slab_colbas monochrome dist_r 1.0 dist_coltyp combined dist_alpha 0.65 dist_x 0.0 slab_fractional 1 slab_coltyp combined dist_y 0.0 dist_z 0.0 slab_alpha 0.65 dist_colbas monochrome}
ColorSchemeUpdate .mesa
# ------------------------------------------------------------------------
# BEGIN: Isosurface colors/transparency ...
# ------------------------------------------------------------------------
xc_setGLparam material -what isosurf pos front \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam material -what isosurf pos back \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam material -what isosurf neg front \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam material -what isosurf neg back \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam material -what isosurf one front \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam material -what isosurf one back \
-shininess 0.000000 \
-specular {0.000000 0.000000 0.000000 0.000000} \
-ambient {0.000000 0.000000 0.000000 0.000000} \
-diffuse {0.000000 0.000000 0.000000 0.000000} \
-emission {0.000000 0.000000 0.000000 0.000000}
xc_setGLparam blendfunc -what isosurf -sfunc GL_SRC_ALPHA -dfunc GL_ONE_MINUS_SRC_ALPHA
# ------------------------------------------------------------------------
# END: Isosurface colors/transparency ...
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# rotation matrix and zooming factor, and translation displacements
# ------------------------------------------------------------------------
xc_rotationmatrix set 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00
xc_translparam set 0.000000000000000e+00 0.000000000000000e+00 1.881373293927946e+00
# this is used to force the update of display
.mesa cry_toglzoom 0.0
# ------------------------------------------------------------------------
# Anti-Aliasing & Depth-Cuing & PseudoDensity (these are time consuming)
# ------------------------------------------------------------------------
DepthCuing; PseudoDensity; AntiAlias
# ------------------------------------------------------------------------
# reset cursor
# ------------------------------------------------------------------------
set xcCursor(dont_update) 0
ResetCursor
destroy $wait_window
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