# ------------------------------------------------------------------------ # 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 libin on localhost.local # File creation date: Tue May 09 10:58:46 CST 2017 # ------------------------------------------------------------------------ # ======================================================================== # # # # STRUCTURE-PART OF THE FILE # # # # ======================================================================== # # ------------------------------------------------------------------------ # BEGIN: XSF structure data # ------------------------------------------------------------------------ # Store the content of the XSF file in the xsfStructure variable set xsfStructure { CRYSTAL PRIMVEC 2.5221000000 2.5221000000 0.0000000000 -2.5221000000 2.5221000000 0.0000000000 0.0000000000 0.0000000000 3.5667900000 CONVVEC 2.5221000000 2.5221000000 0.0000000000 -2.5221000000 2.5221000000 0.0000000000 0.0000000000 0.0000000000 3.5667900000 PRIMCOORD 18 1 6 0.0000000000 0.0000000000 0.0000000000 6 0.0000000000 0.0000000000 3.5667901040 6 -2.5221014700 2.5221014700 0.0000000000 6 -2.5221014700 2.5221014700 3.5667901040 6 2.5221014700 2.5221014700 0.0000000000 6 2.5221014700 2.5221014700 3.5667901040 6 0.0000000000 5.0442029390 0.0000000000 6 0.0000000000 5.0442029390 3.5667901040 6 -1.2610507350 1.2610507350 1.7833950520 6 1.2610507350 3.7831522040 1.7833950520 6 1.2610507350 1.2610507350 1.7833950520 6 -1.2610507350 3.7831522040 1.7833950520 6 0.0000000000 2.5221014700 0.0000000000 6 0.0000000000 2.5221014700 3.5667901040 6 -1.2610507350 2.5221014700 0.8916975260 6 1.2610507350 2.5221014700 0.8916975260 6 -0.0000000000 3.7831522040 2.6750925780 6 0.0000000000 1.2610507350 2.6750925780 } # 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 {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 1280x800 gif_encoder convert mencoder /usr/local/bin/mencoder status_init_label {Building GUI ...} wm_rootYshift 0 movie_encoder mencoder debug 0 convert /usr/local/bin/convert titlefile /var/folders/1l/r30wfjxd56l5zff8s0gpdhk80000gn/T//xc_58358/cry_tmp_xsf58320.xsf xwd /opt/X11/bin/xwd resolution_ratio1 1.0 resolutionX 1280 resolution_ratio2 1.0 wm_rootXshift 0 resolutionY 800 ImageMagick.convert /usr/local/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 . 780x720 # ------------------------------------------------------------------------ # BEGIN: create fonts # ------------------------------------------------------------------------ saveState:fontCreate font10 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font1 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font11 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font2 -family helvetica -size 7 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font12 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font3 -family helvetica -size 11 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font13 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font4 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkDefaultFont -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkMenuFont -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font14 -family courier -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font5 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font6 -family helvetica -size 7 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font7 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkHeadingFont -family helvetica -size 9 -weight bold -slant roman -underline 0 -overstrike 0 saveState:fontCreate font8 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate font9 -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkTooltipFont -family helvetica -size 8 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkTextFont -family helvetica -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkCaptionFont -family helvetica -size 11 -weight bold -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkSmallCaptionFont -family helvetica -size 8 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkFixedFont -family courier -size 9 -weight normal -slant roman -underline 0 -overstrike 0 saveState:fontCreate TkIconFont -family helvetica -size 9 -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 {atomFont {} globalFont {} atomFont.brightColor {1.0 1.0 1.0} globalFont.brightColor {1.0 1.0 1.0} atomFont.do_display 1 atomFont.label {} globalFont.do_display 1 atomFont.darkColor {0.0 0.0 0.0} atomFont.id {} globalFont.darkColor {0.0 0.0 0.0} fontBrowser {Simple Font Browser}} set t [ModAtomLabels] .mesa xc_setfont {} {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 0.100000 0.100000 0.100000 xc_newvalue .mesa 8 2 0.900000 0.900000 0.100000 xc_newvalue .mesa 8 3 0.100000 0.900000 0.900000 xc_newvalue .mesa 8 4 0.900000 0.100000 0.900000 xc_newvalue .mesa 8 5 0.100000 0.100000 0.900000 xc_newvalue .mesa 8 6 0.100000 0.100000 0.900000 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 0 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 1.078000 xc_newvalue .mesa 4 2 1.078000 xc_newvalue .mesa 4 3 1.078000 xc_newvalue .mesa 4 4 1.078000 xc_newvalue .mesa 4 5 1.078000 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 1.078000 xc_newvalue .mesa 10004 2 1.078000 xc_newvalue .mesa 10004 3 1.078000 xc_newvalue .mesa 10004 4 1.078000 xc_newvalue .mesa 10004 5 1.078000 xc_newvalue .mesa 10004 6 1.078000 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 1.100000000000000e+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