/usr/share/xcrysden/Tcl/menu.tcl is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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#############################################################################
# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 #
# Jozef Stefan Institute Fax: x 386 1 477 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/Tcl/menu.tcl
# ------ #
# Copyright (c) 1996-2014 by Anton Kokalj #
#############################################################################
proc ViewMolMenu {w can} {
global radio check
# load constant values for xc_newvalue, xc_resetvar, xc_getvalue
# and xc_getdefault
# $w --- widget to place MENU in
# $can - widget where STRUCTURE is displayed
# colors image
#image create photo colors -format gif -file $system(BMPDIR)/jpaint.gif
menubutton $w.vmcolor -image colors -menu $w.vmcolor.menu
menubutton $w.vmfile -text "File" -menu $w.vmfile.menu -underline 0
menubutton $w.vmdis -text "Display" -menu $w.vmdis.menu -underline 0
menubutton $w.vmmod -text "Modify" -menu $w.vmmod.menu -underline 0
menubutton $w.vmadvg -text "AdvGeom" -menu $w.vmadvg.menu -underline 0
menubutton $w.vmpro -text "Properties" -menu $w.vmpro.menu -underline 0
menubutton $w.vmdat -text "Tools" -menu $w.vmdat.menu -underline 0
menubutton $w.vmhelp -text "Help" -menu $w.vmhelp.menu -underline 0
pack $w.vmcolor -side left -padx 3
pack $w.vmfile $w.vmdis $w.vmmod $w.vmadvg $w.vmpro $w.vmdat $w.vmhelp \
-side left -padx 10 -pady 3
#################################################################
set check(crds) 0
set check(labels) 0
set check(frames) 1
set check(unibond) 0
set check(perpective) 0
set radio(cellmode) "conv"
set radio(ball) "Balls based on covalent radii"
set radio(space) "SpaceFill based on covalent radii"
set radio(frames) rods
set radio(hexamode) "parapipedal"
set radio(unitrep) "cell"
########################################################################
set mcolor [menu $w.vmcolor.menu]
set mfile [menu $w.vmfile.menu]
set mmod [menu $w.vmmod.menu]
set mdis [menu $w.vmdis.menu]
set madvg [menu $w.vmadvg.menu]
set mpro [menu $w.vmpro.menu]
set mdat [menu $w.vmdat.menu]
set mhelp [menu $w.vmhelp.menu]
mainMenu $can $mcolor $mfile $mmod $mdis $madvg $mpro $mdat $mhelp
### accelerators
bind . p {ToggleMenuCheckbutton perspective Perspective}
bind . d {ToggleMenuCheckbutton depthcuing DepthCuing}
bind . a {ToggleMenuCheckbutton antialias AntiAlias}
bind . y {ToggleMenuCheckbutton crds CrdSist}
bind . s {ToggleMenuCheckbutton labels AtomLabels}
bind . c {ToggleMenuCheckbutton frames CrysFrames}
bind . u {ToggleMenuCheckbutton unibond Unibond}
bind . h {ToggleMenuCheckbutton Hbonds Hbonds .mesa}
bind . f {ToggleMenuCheckbutton forces forceVectors .mesa}
bind . w {ToggleMenuCheckbutton wigner WignerSeitz}
bind . m {ToggleMenuCheckbutton pseudoDens PseudoDensity}
bind . <F1> {DisplayMode3D}
bind . <F2> {DisplayMode2D}
bind . <F3> {ToggleMenuRadiobutton cellmode prim CellMode 1}
bind . <F4> {ToggleMenuRadiobutton cellmode conv CellMode 1}
}
proc mainMenu {can mcolor mfile mmod mdis madvg mpro mdat mhelp} {
global mody ball radio check species mesa_bg xcColors system \
undoMenu undoAdvGeom light
#------------------------------------------------------------------------
# COLOR MENU (i.e. Palette)
#------------------------------------------------------------------------
ColorMenu $can $mcolor
#------------------------------------------------------------------------
# FILE MENU
#------------------------------------------------------------------------
$mfile add command -label "New CRYSTAL Input" -command new_file
$mfile add separator
#$mfile add command -label "Open Structure" \
# -command [list OpenStruct $can]
$mfile add cascade -label "Open Structure ..." -menu $mfile.opstr
$mfile add cascade -label "Open PWscf ..." -menu $mfile.pwscf
$mfile add cascade -label "Open CRYSTAL ..." -menu $mfile.crystal
$mfile add cascade -label "Open WIEN2k ..." -menu $mfile.wien
#$mfile add command -label "Band Path Selection - Test" \
# -command Bz_MakeToplevel
$mfile add separator
$mfile add command -label "Close" -command CloseCase -accelerator "Crlt-w"
bind . <Control-w> CloseCase
$mfile add separator
$mfile add command -label "Save XSF Structure" -command SaveStruct -accelerator "Ctrl-s"
$mfile add command -label "Save Current State and Structure" -command saveState -accelerator "Ctrl-Alt-s"
bind . <Control-s> SaveStruct
bind . <Control-Alt-s> saveState
$mfile add command -label "Save CRYSTAL Input" \
-command SaveCrystalInput
$mfile add command -label "Save WIEN2k Struct File" -command wnSaveSFile
$mfile add separator
$mfile add command -label "Print " -command {printTogl .mesa} -accelerator "Ctlr-p"
bind . <Control-p> {printTogl .mesa}
#$mfile add command -label "Print " -command PrintStructure
$mfile add command -label "Print Setup" -command printSetup -accelerator "Ctlr-Alt-p"
bind . <Control-Alt-p> printSetup
$mfile add separator
$mfile add cascade -label "Utilities ..." -menu $mfile.util
$mfile add cascade -label "XCrySDen Examples ..." -menu $mfile.examples
$mfile add separator
$mfile add command -label "Exit" -command exit_pr -underline 1 -accelerator "Ctrl-q"
trace variable species w xcTrace
# Open Structure ...
set opstr [menu $mfile.opstr -tearoff 0]
$opstr add command -label "Open XSF (XCrySDen Structure File)" \
-command [list xsfOpenMenu $can]
$opstr add command -label "Open AXSF (Animation XCrySDen Structure File)" \
-command [list xsfAnimOpenMenu $can]
$opstr add command -label "Open BXSF (i.e. Fermi Surface Files)" \
-command [list bxsfOpenMenu $can]
$opstr add separator
$opstr add command -label "Open XCrySDen Scripting File" \
-command [list scriptOpenMenu $can]
$opstr add separator
$opstr add command -label "Open XYZ" \
-command [list xyzOpen {} viewmol_exits]
$opstr add command -label "Open PDB" \
-command [list OpenXYZPDB $can pdb]
$opstr add separator
$opstr add command -label "Gaussian Z-Matrix File" \
-command [list gzmat_menu {Gaussian Z-Matrix File}]
$opstr add command -label "Gaussian98 Output File" \
-command [list addOption:hardcoded \
[list sh $system(TOPDIR)/scripts/g98toxsf.sh] {} \
"Open Gaussian98 Output File"]
$opstr add command -label "Gaussian98 Cube File" \
-command [list g98Cube {} viewmol_exists]
$opstr add separator
$opstr add command -label "Open PWscf Input File" \
-command [list openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/pwi2xsf.sh] \
pwi2xsf.xsf_out \
{PWSCF Input} ANGS \
-preset pwInputPreset]
$opstr add command -label "Open PWscf Output File" \
-command [list openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/dummy.sh] \
pwo2xsf.xsf \
{PWSCF Output} ANGS \
-preset pwOutputPreset]
$opstr add separator
$opstr add command -label "Open FHI98MD \"inp.ini\" File" \
-command [list openExtStruct 3 crystal external34 \
$system(BINDIR)/fhi_inpini2ftn34 \
$system(ftn_name).34 {FHI98MD "ini.inp"} BOHR \
-preset [list fhiPreset inpini]]
$opstr add command -label "Open FHI98MD \"coord.out\" File" \
-command [list openExtStruct 3 crystal external \
$system(BINDIR)/fhi_coord2xcr \
fhi_coord.xcr {FHI98MD "coord.out"} BOHR \
-preset [list fhiPreset coord]]
# Open PWscf ...
set pwscf [menu $mfile.pwscf -tearoff 0]
$pwscf add command -label "Open PWscf Input File" \
-command [list openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/pwi2xsf.sh] \
pwi2xsf.xsf_out \
{PWSCF Input File} ANGS \
-preset pwInputPreset]
$pwscf add command -label "Open PWscf Output File" \
-command [list openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/dummy.sh] \
pwo2xsf.xsf \
{PWSCF Output File} ANGS \
-preset pwOutputPreset]
# Open CRYSTAL-95/98/03/06 ...
set crystal [menu $mfile.crystal -tearoff 0]
$crystal add command -label "Open CRYSTAL Input" -command OpenFile
$crystal add command -label "Open CRYSTAL Properties (e.g. fort.9)" -command PropC95
# Open WIEN2k
set wien [menu $mfile.wien -tearoff 0]
$wien add command -label "Open WIEN2k Struct File" \
-command wnOpenSFile
$wien add command -label "Render pre-Calculated Density" \
-command wnOpenRenderDensity
$wien add command -label "Calculate & Render Density" \
-command wnOpenCalcAndRenderDensity
$wien add command -label "Select k-path" \
-command wnOpenKPath
$wien add command -label "Fermi Surface" \
-command wnOpenFS
set util [menu $mfile.util]
$util add command -label "Periodic Table of Elements" \
-command [list ptable .]
#
# XCRYSDEN examples !!!
#
set exam [menu $mfile.examples]
$exam add command -label "XSF Files" \
-command [list xsfOpenMenu $can $system(TOPDIR)/examples/XSF_Files]
$exam add command -label "BXSF (i.e. Fermi Surface) Files" \
-command {
set file [tk_getOpenFile -defaultextension .bxsf \
-filetypes {
{{All Files} {.*} }
{{Band XSF Files} {.bxsf}}
} -initialdir $system(TOPDIR)/examples/FermiSurface \
-title "Open Fermi Surface (BXSF File)"]
if { $file != "" } {
genFSInit $file
}
}
#--------------------
$exam add separator
#--------------------
# SCRIPTING Files ...
$exam add command -label "Scripting Files" \
-command {
set file [tk_getOpenFile -defaultextension .tcl \
-filetypes {
{{XCrySDen Scripting Files} {.tcl} }
{{XCrySDen Scripting Files} {.xcrysden} }
{{All Files} {.*} }
} -initialdir $system(TOPDIR)/examples/Scripting \
-title "Open Tcl Script File"]
if { $file != "" } {
scripting::source $file
}
}
#--------------------
$exam add separator
#--------------------
$exam add command -label "CRYSTAL Input Files" \
-command {
OpenFile $system(TOPDIR)/examples/CRYSTALxx_input_files
}
$exam add command -label "WIEN Struct Files" \
-command {
set file [tk_getOpenFile -defaultextension .struct \
-filetypes {
{{All Files} {.*} }
{{WIEN Struct Files} {.bxsf}}
} -initialdir $system(TOPDIR)/examples/WIEN_struct_files \
-title "Open WIEN Struct File"]
if { $file != "" } {
wnOpenSFile $file
}
}
$exam add cascade -label "PWSCF Files ..." -menu $exam.pwscf
$exam add cascade -label "FHI98MD Files ..." -menu $exam.fhi
$exam add cascade -label "GAUSSIAN Files ..." -menu $exam.gaus
#--------------------
$exam add separator
#--------------------
$exam add command -label "PDB Files" \
-command [list OpenXYZPDB $can pdb $system(TOPDIR)/examples/PDB]
$exam add command -label "XYZ Files" \
-command {
set file [tk_getOpenFile -defaultextension .xyz \
-filetypes {
{{All Files} {.*} }
{{XYZ Files} {.xyz} }
} -initialdir $system(TOPDIR)/examples/XYZ \
-title "Open XYZ File"]
if { $file != "" } {
xyzOpen $file viewmol_exits
}
}
# CASCADES
#---------------------
# FHI98MD examples ...
set fhi [menu $exam.fhi -tearoff 0]
$fhi add command -label "Open FHI98MD \"inp.ini\" File" \
-command {
set file [tk_getOpenFile -defaultextension .ini \
-filetypes {
{{All Files} {.*} }
{{FHI98MD inp.ini Files} {.ini}} } \
-initialdir $system(TOPDIR)/examples/FHI98MD_files \
-title "Open FHI98MD \"inp.ini\" File"]
if { $file != "" } {
openExtStruct 3 crystal external34 \
$system(BINDIR)/fhi_inpini2ftn34 \
$system(ftn_name).34 {FHI98MD "ini.inp"} BOHR \
-preset [list fhiPreset inpini] -file $file
}
}
$fhi add command -label "Open FHI98MD \"coord.out\" File" \
-command {
set file [tk_getOpenFile -defaultextension .out \
-filetypes {
{{All Files} {.*} }
{{FHI98MD coord.out Files} {.out}} } \
-initialdir $system(TOPDIR)/examples/FHI98MD_files \
-title "Open FHI98MD \"coord.out\" File"]
if { $file != "" } {
openExtStruct 3 crystal external \
$system(BINDIR)/fhi_coord2xcr \
fhi_coord.xcr {FHI98MD "coord.out"} BOHR \
-preset [list fhiPreset coord] -file $file
}
}
# PWSCF examples ...
set pwscf [menu $exam.pwscf -tearoff 0]
$pwscf add command -label "Open PWSCF Input File" \
-command {
set file [tk_getOpenFile -defaultextension .inp \
-filetypes {
{{All Files} {.*} }
{{PWSCF Input Files} {.inp}} } \
-initialdir $system(TOPDIR)/examples/PWSCF_files \
-title "Open PWSCF Input File"]
if { $file != "" } {
openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/pwi2xsf.sh] \
pwi2xsf.xsf_out \
{PWSCF Input File} ANGS \
-preset pwInputPreset -file $file
}
}
$pwscf add command -label "Open PWSCF Output File" \
-command {
set file [tk_getOpenFile -defaultextension .out \
-filetypes {
{{All Files} {.*} }
{{PWSCF Output Files} {.out}} } \
-initialdir $system(TOPDIR)/examples/PWSCF_files \
-title "Open PWSCF Output File"]
if { $file != "" } {
openExtStruct 3 crystal external \
[list sh $system(TOPDIR)/scripts/dummy.sh] \
pwo2xsf.xsf \
{PWSCF Output File} ANGS \
-preset pwOutputPreset -file $file
}
}
# GAUSSIAN examples ...
set gaus [menu $exam.gaus -tearoff 0]
$gaus add command -label "Gaussian Z-Matrix File" \
-command {
set file [tk_getOpenFile -defaultextension .com \
-filetypes {
{{All Files} {.*} }
{{GAUSSIAN Z-Matrix Files} {.gzmat}}
{{GAUSSIAN Input Files} {.com}}
{{GAUSSIAN Input Files} {.inp}}
{{GAUSSIAN Input Files} {.g98}} } \
-initialdir $system(TOPDIR)/examples/GAUSSIAN_files \
-title "Open Gaussian Z-Matrix File"]
if { $file != "" } {
gzmat $file viewmol_exists
}
}
$gaus add command -label "Gaussian98 Output File" \
-command {
set file [tk_getOpenFile -defaultextension .log \
-filetypes {
{{All Files} {.*} }
{{GAUSSIAN Output Files} {.log}}
{{GAUSSIAN Output Files} {.out}}
{{GAUSSIAN Output Files} {.g98_out}} } \
-initialdir $system(TOPDIR)/examples/GAUSSIAN_files \
-title "Open Gaussian98 Output File"]
if { $file != "" } {
addOption:hardcoded [list sh $system(TOPDIR)/scripts/g98toxsf.sh] \
$file "Open Gaussian98 Output File" viewmol_exists
}
}
$gaus add command -label "Gaussian98 Cube File" \
-command {
set file [tk_getOpenFile -defaultextension .cube \
-filetypes {
{{All Files} {.*} }
{{GAUSSIAN Cube Files} {.cube}} } \
-initialdir $system(TOPDIR)/examples/GAUSSIAN_files \
-title "Open Gaussian98 Cube File"]
if { $file != "" } {
g98Cube $file viewmol_exists
}
}
#------------------------------------------------------------------------
# DISPLAY MENU
#------------------------------------------------------------------------
#$mdis add command -label "WireFrame" -command WireFrame
#$mdis add command -label "Points&Lines" -command PointLine
$mdis add radiobutton -label "Lighting On" -command {Lighting On} \
-variable light -value On -accelerator "F1"
$mdis add radiobutton -label "Lighting Off" -command {Lighting Off} \
-variable light -value Off -accelerator "F2"
#----------
$mdis add separator
#----------
$mdis add checkbutton -label "Coordinate System" -variable check(crds) \
-command CrdSist -accelerator "y"
$mdis add checkbutton -label "Atomic Symbols" -variable check(labels) \
-command AtomLabels -accelerator "s"
$mdis add checkbutton -label "Crystal Cells" -variable check(frames) \
-command CrysFrames -accelerator "c"
$mdis add checkbutton -label "Unicolor Bonds" -variable check(unibond) \
-command Unibond -accelerator "u"
$mdis add checkbutton -label "H-Bonds" -variable check(Hbonds) \
-command [list Hbonds $can] -accelerator "h"
$mdis add checkbutton -label "Forces" -variable check(forces) \
-command [list forceVectors $can] -accelerator "f"
$mdis add checkbutton -label "Wigner-Seitz Cells" -variable check(wigner) \
-command WignerSeitz -accelerator "w"
$mdis add checkbutton -label "Molecular Surface" \
-variable check(pseudoDens) \
-command PseudoDensity -accelerator "m"
#----------
$mdis add separator
#----------
$mdis add checkbutton -label "Perspective Projection" \
-variable check(perspective) \
-command Perspective \
-accelerator "p"
$mdis add checkbutton -label "Depth Cuing" \
-variable check(depthcuing) \
-command DepthCuing \
-accelerator "d"
$mdis add checkbutton -label "Anti-Aliasing" \
-variable check(antialias) \
-command AntiAlias \
-accelerator "a"
#----------
$mdis add separator
#----------
$mdis add cascade -label "Balls As ..." -menu $mdis.ball
$mdis add cascade -label "SpaceFill As ..." -menu $mdis.space
$mdis add cascade -label "Crystal Cells As ..." -menu $mdis.frames
#----------
$mdis add separator
#----------
$mdis add radiobutton -label "Primitive Cell Mode" \
-command [list CellMode 1]\
-variable radio(cellmode) \
-value "prim" -accelerator "F3"
$mdis add radiobutton -label "Conventional Cell Mode" \
-command [list CellMode 1] \
-variable radio(cellmode) \
-value "conv" -accelerator "F4"
$mdis add cascade -label "Hexagonal/Rhombohedral ..." -menu $mdis.1
#----------
$mdis add separator
#----------
$mdis add cascade -label "Unit of Repetition ..." -menu $mdis.unitr
# BALLS MENU
set mdisball [menu $mdis.ball -tearoff 0]
$mdisball add radiobutton -label "Balls based on covalent radii" \
-command [list xc_newvalue .mesa $mody(L_BALL_COV)] \
-variable radio(ball)
$mdisball add radiobutton -label "Balls based on Van der Waals radii" \
-command [list xc_newvalue .mesa $mody(L_BALL_VDW)] \
-variable radio(ball)
# SPACEFILL MENU
set mdisspace [menu $mdis.space -tearoff 0]
$mdisspace add radiobutton -label "SpaceFill based on covalent radii" \
-command [list xc_newvalue .mesa $mody(L_SPACE_COV)] \
-variable radio(space)
$mdisspace add radiobutton -label \
"SpaceFill based on Van der Waals radii" \
-command [list xc_newvalue .mesa $mody(L_SPACE_VDW)] \
-variable radio(space)
# FRAMES/CELLS MENU
set mdisframes [menu $mdis.frames -tearoff 0]
$mdisframes add radiobutton \
-label "Display crystal cells as lines when lighting" \
-value lines \
-variable radio(frames) \
-command DispFramesAs
$mdisframes add radiobutton \
-label "Display crystal cells as rods when lighting" \
-value rods \
-variable radio(frames) \
-command DispFramesAs
#HEXAGONAL/RHOMBOHEDRAL MENU
set mdis1 [menu $mdis.1 -tearoff 0]
$mdis1 add radiobutton \
-label "Parapipedal-shaped cell" \
-command [list CellMode 1]\
-variable radio(hexamode) \
-value "parapipedal"
$mdis1 add radiobutton \
-label "Hexagonal-shaped cell" \
-command [list CellMode 1]\
-variable radio(hexamode) \
-value "hexagonal"
#UNIT OF REPETITION
set mdis3 [menu $mdis.unitr -tearoff 0]
$mdis3 add radiobutton -label "Unit cell" \
-command [list CellMode 1]\
-variable radio(unitrep) \
-value "cell"
$mdis3 add radiobutton -label "Translational asymmetric unit" \
-command [list CellMode 1]\
-variable radio(unitrep) \
-value "asym"
###########################################################################
# TEMPORARY
#$mdis add command -label {Print Dimenisonality} \
# -command {
# global periodic;
# xcDebug -stderr "\nPERIODICITY:: $periodic(dim)"
#}
#------------------------------------------------------------------------
# MODIFY MENU
#------------------------------------------------------------------------
$mmod add command -label "Atomic Symbols/Fonts" -command ModAtomLabels -accelerator "Shift-s"
bind . <S> ModAtomLabels
$mmod add separator
$mmod add command -label "Atomic Color" -command ModAtomCol -accelerator "Shift-a"
bind . <A> ModAtomCol
$mmod add command -label "Unibond Color" -command ModUnibondCol -accelerator "Shift-u"
bind . <U> ModUnibondCol
$mmod add command -label "Crystal Cell Color" -command ModCellCol -accelerator "Shift-c"
bind . <C> ModCellCol
$mmod add command -label "Coordinate System Color" -command ModXYZCol -accelerator "Shift-z"
bind . <Z> ModXYZCol
$mmod add separator
$mmod add command -label "Atomic Radius" -command ModAtomRad -accelerator "Shift-r"
bind . <R> ModAtomRad
$mmod add command -label "Ball Factor" \
-command [list ModFactor Ball L_BALLF D_BALLF "Ball Factor"] -accelerator "Shift-b"
bind . <B> [list ModFactor Ball L_BALLF D_BALLF "Ball Factor"]
$mmod add command -label "Ball/Stick Ratio" \
-command [list ModFactor Stick L_RODF D_RODF "Ball/Stick Ratio"] -accelerator "Shift-q"
bind . <Q> [list ModFactor Stick L_RODF D_RODF "Ball/Stick Ratio"]
$mmod add cascade -label "LineWidth ..." -menu $mmod.1
$mmod add command -label "Point Radius" \
-command [list ModFactor Point L_PLRADIUS D_PLRADIUS \
"Point Radius"] -accelerator "Shift-d"
bind . <D> [list ModFactor Point L_PLRADIUS D_PLRADIUS "Point Radius"]
$mmod add command -label "Crystal Cell's Rod Factor" \
-command [list ModFactor FrameRod L_FRAMERODF D_FRAMERODF \
"Crystal Cell's Rod Factor"] -accelerator "Shift-o"
bind . <O> [list ModFactor FrameRod L_FRAMERODF D_FRAMERODF "Crystal Cell's Rod Factor"]
$mmod add separator
$mmod add command -label "Tessellation Factor" -command \
[list ModFactor Tessellation L_TESSELLATION D_TESSELLATION "Tessellation Factor"] -accelerator "Shift-t"
bind . <T> [list ModFactor Tessellation L_TESSELLATION D_TESSELLATION "Tessellation Factor"]
$mmod add command -label "Lighting Parameters" -command glLight -accelerator "Shift-l"
bind . <L> glLight
$mmod add command -label "Perspective Parameters" -command ModPerspective -accelerator "Shift-p"
bind . <P> ModPerspective
#$mmod add command -label "Advanced OpenGL Parameters" -command glModParam -accelerator "Shift-x"
$mmod add command -label "Material/Fog/Antialias Parameters" -command glModParam -accelerator "Shift-x"
bind . <X> glModParam
$mmod add separator
$mmod add command -label "Force Settings" \
-command [list forceVectorsSet $can] -accelerator "Shift-f"
bind . <F> [list forceVectorsSet $can]
$mmod add command -label "H-bonds Settings" \
-command [list HbondsSetting $can] -accelerator "Shift-h"
bind . <H> [list HbondsSetting $can]
$mmod add command -label "Wigner-Seitz Cell Settings" \
-command SetWignerSeitzInit -accelerator "Shift-w"
bind . <W> SetWignerSeitzInit
$mmod add command -label "Molecular Surface Settings" \
-command PseudoDenConfigWid -accelerator "Shift-m"
bind . <M> PseudoDenConfigWid
$mmod add command -label "Animation Controls" \
-command [list xsfAnimWid $can] -accelerator "Shift-z"
bind . <Z> [list xsfAnimWid $can]
# screen factor is no more used !!!
#$mmod add separator
#$mmod add command -label "Screen Factor" \
# -command [list ModFactor Screen L_SCRF D_SCRF]
$mmod add separator
$mmod add command -label "Number of Units Drawn" -command NumCellDrawn -accelerator "Shift-n"
bind . <N> NumCellDrawn
set mmod1 [menu $mmod.1 -tearoff 0]
$mmod1 add command -label "WireFrame's line width" \
-command [list ModFactor Wire L_WFLINEWIDTH D_WFLINEWIDTH \
"WireFrame's line width"]
$mmod1 add command -label "PointLines's line width" \
-command [list ModFactor Pointline L_PLLINEWIDTH D_PLLINEWIDTH \
"PointLine's line width"]
$mmod1 add command -label "Crystal Cell's line width" \
-command [list ModFactor Frame L_FRAMELINEWIDTH D_FRAMELINEWIDTH \
"Crystal cell's line width"]
$mmod1 add separator
$mmod1 add command -label "Lighting-Off outline width" \
-command [list ModFactor Outline L_OUTLINEWIDTH D_OUTLINEWIDTH \
"Lighting-Off outline width"]
$mmod1 add command -label "Lighting-On Wire line width" \
-command [list ModFactor Wire3D L_WF3DLINEWIDTH D_WF3DLINEWIDTH \
"Lighting-On wire line width"]
# TEMPORARY
#global tcl_platform
#if { $tcl_platform(platform) == "windows" } {
# # disable the modification of font on windows as it does not
# # work ...
#
# $madvg entryconfig "Atomic Symbols/Fonts" -state disabled
#}
#/
#------------------------------------------------------------------------
# ADVGEOM MENU
#------------------------------------------------------------------------
$madvg add cascade -label "Undo ..." -menu $madvg.undo
$madvg add cascade -label "Redo ..." -menu $madvg.redo
$madvg add separator
$madvg add command -label "Rotate Cartesian Frame" -command RotFrame
$madvg add cascade -label "Atoms & Cell Manipulation ..." -menu $madvg.1
$madvg add command -label "Cut a SLAB" -command CutSlab
$madvg add cascade -label "Cut a non-Periodical Structure ..." \
-menu $madvg.2
$madvg add separator
$madvg add command -label "Add an Option Manually" \
-command cxxAdvGeom.manualOption
$madvg add command -label "Edit Manually" \
-command cxxAdvGeom.manualEdit
$madvg add command -label "View Input Script" \
-command cxxAdvGeom.viewScript
$madvg add separator
$madvg add cascade -label "Multi-Slab ..." -menu $madvg.3
# UNDO/REDO
set undoAdvGeom(menu) $madvg
$madvg entryconfig "Undo ..." -state disabled
$madvg entryconfig "Redo ..." -state disabled
set undoMenu(undo) [menu $madvg.undo -tearoff 0]
set undoMenu(redo) [menu $madvg.redo -tearoff 0]
bind $undoMenu(undo) <Motion> [list UndoMenuMotion $undoMenu(undo) @%y]
bind $undoMenu(redo) <Motion> [list UndoMenuMotion $undoMenu(redo) @%y]
set madvg1 [menu $madvg.1 -tearoff 0]
$madvg1 add command -label "Substitute Atom" -command AtomSubs
$madvg1 add command -label "Remove Atom" -command AtomRemo
$madvg1 add command -label "Insert Atom" -command AtomInse
$madvg1 add command -label "Displace Atom" -command AtomDisp
$madvg1 add separator
$madvg1 add command -label "SuperCell" -command SuperCell
$madvg1 add command -label "Elastic Deformation" -command Elastic
set madvg2 [menu $madvg.2 -tearoff 0]
$madvg2 add command -label "Cut a Cluster" -command CutCluster
$madvg2 add command -label "Cut a Molecule" -command CutMol
$madvg2 entryconfig "Cut a Molecule" -state disabled
set madvg3 [menu $madvg.3 -tearoff 0]
$madvg3 add command -label "Create a Multi-Slab" -command wnMultiSlab
$madvg3 add command -label "Change Multi-Slab Vacuum Thickness" \
-command [list wnMultiSlab change]
#------------------------------------------------------------------------
# PROPERTIES MENU
#------------------------------------------------------------------------
$mpro add command -label "Get INFO" \
-command [list PropC95Cmd INFO]
$mpro add command -label "Display Bandwidths" \
-command [list PropC95Cmd BWID]
$mpro add command -label "Density of States" \
-command [list PropC95Cmd DOSS]
$mpro add command -label "Band Structure" \
-command [list PropC95Cmd BAND]
$mpro add separator
$mpro add cascade -label "Isosurfaces ..." -menu $mpro.1
$mpro add cascade -label "Properties on Planes ..." -menu $mpro.2
#$mpro add cascade -label "Properties on Surfaces ..." -menu $mpro.3
###########################
#### THIS IS TEMPORAL ####
###########################
#$mpro add separator
#$mpro add command -label "Charge Density Maps" \
# -command [list Iso3DInit ECHD "Charge Density Maps" ECHD \
# "Charge Density Maps" 5]
#$mpro add command -label "Charge Density Gradient" \
# -command [list Iso3DInit ECHG "Charge Density Gradient" ECHG \
# "Charge Density Gradient" 5]
#$mpro add command -label "Charge Density Plane" \
# -command [list Iso3DInit ECHP "Charge Density Plane" ECHP \
# "Charge Density Plane" 5]
#$mpro add command -label "Electrostatic potential map" \
# -command [list Iso3DInit POTM "Electrostatic potential map" POTM \
# "Electrostatic potential map" 5]
############################
##############################
# ISOSURFACES
set mpro1 [menu $mpro.1 -tearoff 0]
$mpro1 add command -label "Charge Density" \
-command [list SetIsoGridSpace \
"Charge Density 3D Map - Grid Specification" "Grid" {ECHG\n0}]
$mpro1 add command -label "Electrostatic Potential" \
-command [list SetIsoGridSpace \
"Electrostatic Potential 3D Map - Grid Specification" "Grid" POTM]
$mpro1 add separator
$mpro1 add command -label "Difference Maps" -command DiffIsoSurf_Widget
##############################
# PROPERTIES ON PLANES
set mpro2 [menu $mpro.2 -tearoff 0]
$mpro2 add command -label "Charge Density" \
-command [list SetIsoGridSpace \
"Charge Density 2D Map - Grid Specification" "Grid" {ECHG\n0} 2D]
$mpro2 add command -label "Electrostatic Potential" \
-command [list SetIsoGridSpace \
"Electrostatic Potential 2D Map - Grid Specification" "Grid" \
POTM 2D]
$mpro2 add separator
$mpro2 add command -label "Difference Maps" \
-command [list DiffIsoSurf_Widget 2D]
##############################
# PROPERTIES ON SURFACES
set mpro3 [menu $mpro.3 -tearoff 0]
#------------------------------------------------------------------------
# TOOLS MENU
#------------------------------------------------------------------------
$mdat add command -label "Color Scheme" -command ColorScheme
$mdat add command -label "Data Grid" -command DataGrid
$mdat add command -label "k-path Selection" -command kPath
$mdat add command -label "Movie Maker" -command [list MovieMaker $can]
$mdat add separator
$mdat add command -label "Periodic Table of Elements" -command [list ptable .]
#------------------------------------------------------------------------
# HELP MENU
#------------------------------------------------------------------------
$mhelp add command -label "About" -command xcAbout
}
proc OpenXYZPDB {can {format xyz} {file {}}} {
global fileselect mode2D mode3D light xcMisc species system
if { $file == {} } {
set dir $system(PWD)
} elseif { [file isdirectory $file] } {
set dir $file
set file {}
} else {
set dir $system(PWD)
}
if { $species == {} } { set species structure }
if { $file == {} } {
set title "Open [string toupper $format] File"
set filetypes {
{ {XSF File (XCrySDen Structure File)} {.xsf} }
{ {XYZ File} {.xyz} }
{ {PDB File} {.pdb} }
{ {All Files} * }
}
if { $format == "xyz" } {
set filetypes {
{ {XYZ File} {.xyz} }
{ {PDB File} {.pdb} }
{ {XSF File (XCrySDen Structure File)} {.xsf} }
{ {All Files} * }
}
} elseif { $format == "pdb" } {
set filetypes {
{ {PDB File} {.pdb} }
{ {XYZ File} {.xyz} }
{ {XSF File (XCrySDen Structure File)} {.xsf} }
{ {All Files} * }
}
}
set file [tk_getOpenFile -defaultextension .$format \
-filetypes $filetypes \
-initialdir $dir \
-title $title]
if { $file == "" } {
return
}
}
if ![file exists $file] {
tk_dialog .update \
"WARNING !!!" "WARNING: File \"$file\" does not exists !!!" \
warning 0 OK
return
}
set file [gunzipXSF $file]
ResetDispModes
if [catch {xc_openstr $format $file $can PL}] {
tk_dialog [WidgetName] ERROR \
"ERROR: An Error occured, while reading file $file" error 0 OK
CloseCase
return
}
Get_sInfoArray
DisplayDefaultMode
# append 'render' to XCState(state) if "render" is not defines yet
xcAppendState render
xcUpdateState
#
# now update the title of the program
#
set xcMisc(titlefile) $file
wm title . "XCrySDen: [file tail $file]"
# the following copy is used if someone wants to save file as
# WIEN2k STRUCT FILE
file copy -force $file [file join $system(SCRDIR) xc_struc.$system(PID)]
#exec cp $file $system(SCRDIR)/xc_struc.$system(PID)
return
}
proc OpenStruct {can {file {}}} {
global fileselect mode2D mode3D light xcMisc species system
if { $species == {} } { set species structure }
set update_title 0
if { $file == "" } {
set update_title 1
fileselect "Open Structure"
if { $fileselect(path) != "" } {
set file $fileselect(path)
} else {
puts stderr "WARNING:: \fileselect(path) = \"\""
flush stderr
return
}
}
if ![file exists $file] {
tk_dialog .update \
"WARNING !!!" "WARNING: File \"$file\" does not exists !!!" \
warning 0 OK
return
}
set file [gunzipXSF $file]
ResetDispModes
if [catch {xc_openstr xcr $file $can PL}] {
tk_dialog [WidgetName] ERROR \
"ERROR: An Error occured, while reading file $file" error 0 OK
CloseCase
return
}
Get_sInfoArray
DisplayDefaultMode
# append 'render' to XCState(state) if "render" is not defines yet
xcAppendState render
xcUpdateState
CrysFrames
#
# now update the title of the program
# (only if it does not yet contain the filename in the title)
#
#if { [string first : [wm title .]] == -1 } {
# wm title . "XCrySDen: [file tail $file]"
#}
# update the title of the program if $update_title
if { $update_title } {
set xcMisc(titlefile) $file
wm title . "XCrySDen: [file tail $file]"
# the following copy is used if someone wants to save file as
# WIEN2k STRUCT FILE
file copy -force $file $system(SCRDIR)/xc_struc.$system(PID)
}
return
}
proc UpdateStruct {can file} {
global colSh select
#
# first check if we are in selection mode
#
if { [info exists select(selection_mode)] } {
if { $select(selection_mode) } {
tk_dialog [WidgetName] "WARNING !!!" "WARNING: structure can not be updated while in selection mode. First exit from selection mode, then repeat operation" warning 0 OK
return
}
}
if { ![file exists $file] } {
tk_dialog .update \
"WARNING !!!" "WARNING: File \"$file\" does not exists !!!" \
warning 0 OK
return
}
if { [catch {xc_updatestr $file $can}] } {
ErrorDialog "an error occured while trying to update a structure; Error reading file $file"
InitGlobalVar
ResetDispModes
DisplayDefaultMode
xcUpdateState
wm title . "XCrySDen"
set xcMisc(titlefile) {}
array set check {crds 0 labels 0 frames 0 wigner 0}
array set radio {cellmode prim}
return 0
}
# there is a bug associated with crystal-frames in xcrys interpreter;
# this is to recover from the bug
CrysFrames
if { [info exists colSh] } {
if { $colSh(scheme) != "atomic" } {
#
# update colorscheme
#
ColorSchemeUpdate .mesa
}
}
return 1
}
proc SaveStruct {{sfile {}}} {
global system xcMisc
# this option (SaveStruct is possible only if structure is opened, that
# means that render is active
if { ![xcIsActive render] } { return }
if { $sfile == "" } {
set filetypes {
{{XCrySDen Structure File} {.xsf} }
{{All Files} * }
}
set sfile [tk_getSaveFile -initialdir $system(PWD) \
-title "Save Structure in XSF Format" \
-defaultextension .xsf \
-filetypes $filetypes]
# maybe Cancel button was pressed
if { $sfile == {} } { return }
}
file copy -force $system(SCRDIR)/xc_struc.$system(PID) $sfile
# update the title of the program
wm title . "XCrySDen: [file tail $sfile]"
set xcMisc(titlefile) $sfile
}
proc SaveCrystalInput {} {
global system xcMisc
# this option (SaveCrystalInput is posible only if
# XCState == c95_openinput || XCState == c95_newinput
if ![xcIsActive c95] {
return
} else {
if { ![xcIsActive newinput] && ![xcIsActive openinput] } {
return
}
}
set sfile [tk_getSaveFile -initialdir $system(PWD) \
-title "Save Crystal Input"]
# maybe Cancel button was pressed
if { $sfile == {} } { return }
set geoInput [MakeInput]
set fileID [open $sfile w]
puts $fileID $geoInput
flush $fileID
close $fileID
# update the title of the program
wm title . "XCrySDen: [file tail $sfile]"
set xcMisc(titlefile) $sfile
return
}
proc PrintStructure {} {
global xcMisc system
set deffile [filehead [file tail $xcMisc(titlefile)]].eps
set filetypes {
{{EPS} {.eps} }
{{PS} {.ps} }
{{All Files} * }
}
set sfile [tk_getSaveFile -initialdir $system(PWD) \
-title "Save Print File" \
-defaultextension .eps \
-initialfile $deffile \
-filetypes $filetypes]
if { $sfile == {} } {
tk_dialog [WidgetName] "WARNING" "WARNING: Configuration file was not saved !!!" warning 0 OK
return 0
}
#raise .
#update
SetWatchCursor
set colorEPS 1
.mesa xc_dump2eps $sfile $colorEPS
#exec xwd -id [winfo id .mesa] -out $sfile
ResetCursor
}
# this proc communicate with gengeom program
proc CellMode {{update {0}}} {
global nxdir nydir nzdir system radio geng periodic geng
if { $periodic(dim) == 0 } {
GenGeom $geng(M1_PRIM) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_struc.$system(PID)
if { $update } {
puts stderr "UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)"
UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
}
return
}
# usage of "gengeom" program:
#
# gengeom MODE1 MODE2 MODE3 IGRP NXDIR NYDIR NZDIR OUTPUT INPUT
# 0 1 2 3 4 5 6 7 8 9
#
# MODE1 .... radio(cellmode), radio(hexamode)
# MODE2 .... radio(unitrep)
# MODE3 .... still free
########################################
# CD TO $system(SCRDIR)
cd $system(SCRDIR)
########################################
puts stdout "cellmode, hexamode, unitrep:: \
$radio(cellmode) $radio(hexamode) $radio(unitrep)"
puts stdout "igroup:: $periodic(igroup)"
flush stdout
# if igroup < 7 disable Hexagonal/Rhomohedral entry, else enable
# if igroup == 7 and "prim" -> omly parapipedal shape is possible
xcHexaRhomboEntryState
if { $radio(unitrep) == "cell"} {
set MODE2 $geng(M2_CELL)
} elseif { $radio(unitrep) == "asym"} {
# radio(hexamode) must be set to parapipedal
set radio(hexamode) "parapipedal"
# we should disable all hexagonal-shaped menus !!!!!
puts stdout "TTT_L"
flush stdout
.menu.vmdis.menu entryconfig "Hexagonal/Rhombohedral ..." \
-state disabled
set MODE2 $geng(M2_TR_ASYM_UNIT)
}
set MODE3 $geng(M3_ARGUMENT)
puts stdout "$geng(M1_PRIM) $MODE2 $MODE3"
puts stdout "igroup>> $periodic(igroup)"
if { $radio(cellmode) == "prim" } {
if { $periodic(igroup) < 8 } {
GenGeom $geng(M1_PRIM) $MODE2 $MODE3 $periodic(igroup) \
$nxdir $nydir $nzdir $system(SCRDIR)/xc_struc.$system(PID)
}
if { $periodic(dim) == 3 && $periodic(igroup) >= 8 } {
if { $radio(hexamode) == "parapipedal" } {
GenGeom $geng(M1_PRIM) $MODE2 $MODE3 $periodic(igroup) \
$nxdir $nydir $nzdir \
$system(SCRDIR)/xc_struc.$system(PID)
} elseif { $radio(hexamode) == "hexagonal" && \
$radio(unitrep) == "cell" } {
GenGeom $geng(M1_PRIM3) $MODE2 $MODE3 $periodic(igroup) \
$nxdir $nydir $nzdir \
$system(SCRDIR)/xc_struc.$system(PID)
} else {
puts stdout "exec $system(BINDIR)/gengeom \
$geng(M1_PRIM) $MODE2 $MODE3 \
$periodic(igroup) \
$nxdir $nydir $nzdir \
$system(SCRDIR)/xc_struc.$system(PID)"
# this is hexagonal & tr_asym_unit -> that's not allowed
tk_dialog .diag "Error" \
"Error in program; Please report to author!!!\n\
Code: CellMode hexagonal & tr_asym_unit" \
error 0 OK
return
}
}
} elseif { $radio(cellmode) == "conv" } {
# dim must be 3
if { $periodic(dim) < 3 } {
#
# conventional cell mode is supported only for CRYSTALs.
# Revert to PRIMITIVE cell mode !!!
set radio(cellmode) prim
CellMode 1
return
}
if { $periodic(igroup) < 7 || $radio(hexamode) == "parapipedal" } {
# just parapipedal shaped cells
GenGeom $geng(M1_CONV) $MODE2 $MODE3 $periodic(igroup) \
$nxdir $nydir $nzdir \
$system(SCRDIR)/xc_struc.$system(PID)
} elseif { $radio(hexamode) == "hexagonal" } {
GenGeom $geng(M1_HEXA_SHAPE) $MODE2 $MODE3 $periodic(igroup) \
$nxdir $nydir $nzdir \
$system(SCRDIR)/xc_struc.$system(PID)
} else {
tk_dialog .diag "Error" \
"Error in program; Please report to author!!!\n\
Code: CellMode conv & shape" \
error 0 OK
return
}
}
if { $update } {
UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
}
}
# proc check the group and enable/disable Hexagonal/Rhombohedral entry in
# Display menu
proc xcHexaRhomboEntryState {} {
global periodic radio
xcDebug "xcHexaRhomboEntryState: igroup == $periodic(igroup)"
if { $periodic(igroup) < 7 } {
.menu.vmdis.menu entryconfig "Hexagonal/Rhombohedral ..." \
-state disabled
} else {
.menu.vmdis.menu entryconfig "Hexagonal/Rhombohedral ..." \
-state normal
#
# t.k.: this is temporal
global xcMisc
if ![info exists xcMisc(0.2.x_hexa/rhombo_debug)] {
.menu.vmdis.menu entryconfig "Hexagonal/Rhombohedral ..." \
-state disabled
}
}
if { $periodic(igroup) == 7 } {
if { $radio(cellmode) == "prim" } {
.menu.vmdis.menu.1 entryconfig 2 -state disabled
} elseif { $radio(cellmode) == "conv" } {
.menu.vmdis.menu.1 entryconfig 2 -state normal
#
# t.k.: this is temporal
global xcMisc
if ![info exists xcMisc(0.2.x_hexa/rhombo_debug)] {
.menu.vmdis.menu entryconfig "Hexagonal/Rhombohedral ..." \
-state disabled
}
}
}
}
# constants for xc_getdefault, xc_newvalue, xc_resetvar
proc ModConst {} {
global mody
#WARNING: this definitions here must be identical to definitions in
# "struct.h"
#this definitions here are used for xc_resetvar <var>
set mody(R_ATRAD) 0
set mody(R_RCOV) 10000
set mody(R_RBALL) 1
set mody(R_RROD) 2
set mody(R_ATCOL) 3
set mody(R_WFLINEWIDTH) 4
set mody(R_WF3DLINEWIDTH) 10004
set mody(R_OUTLINEWIDTH) 10005
set mody(R_PLLINEWIDTH) 5
set mody(R_PLRADIUS) 6
set mody(R_SCRF) 7
set mody(R_ALL) 8
set mody(R_FRAMECOL) 9
set mody(R_FRAMELINEWIDTH) 10
set mody(R_FRAMERODF) 11
set mody(R_BACKGROUND) 23
set mody(R_TESSELLATION) 24
set mody(R_UNIBOND) 25
set mody(R_UNIBONDCOLOR) 26
set mody(R_PERSPECTIVE) 27
set mody(R_PERSPECTIVEBACK) 28
set mody(R_PERSPECTIVEFOVY) 29
set mody(R_PERSPECTIVEFRONT) 10029
set mody(R_FOG) 30
set mody(R_ANTIALIAS) 31
set mody(R_AMBIENT_BY_DIFFUSE) 32
set mody(R_CURRENTFILEFORMAT) 33
set mody(R_HBOND) 34
set mody(R_FORCE_RODTHICKF) 35
set mody(R_FORCE_ARRTHICKF) 36
set mody(R_FORCE_ARRLENF) 37
set mody(R_FORCE_COLOR) 38
set mody(R_XYZ_AXIS_COLOR) 39
set mody(R_XYZ_XYPLANE_COLOR) 40
#this definitions here are used for xc_newvalue <var> ?values ....?
set mody(L_SPACE_COV) 0
set mody(L_SPACE_VDW) 1
set mody(L_BALL_COV) 2
set mody(L_BALL_VDW) 3
set mody(L_RCOV_ONE) 10004
set mody(L_ATRAD_ONE) 4
set mody(L_ATRAD_SCALE) 5
set mody(L_BALLF) 6
set mody(L_RODF) 7
set mody(L_ATCOL_ONE) 8
set mody(L_WFLINEWIDTH) 9
set mody(L_WF3DLINEWIDTH) 10009
set mody(L_OUTLINEWIDTH) 10010
set mody(L_PLLINEWIDTH) 10
set mody(L_PLRADIUS) 11
set mody(L_SCRF) 12
set mody(L_COV_SCALE) 13
set mody(L_XYZ_ON) 14
set mody(L_LABELS_ON) 15
set mody(L_FRAME_ON) 16
set mody(L_FRAMECOL) 17
set mody(L_FRAMELINEWIDTH) 18
set mody(L_FRAMERODF) 19
set mody(L_LINEFRAME) 20
set mody(L_TR_XTRANSL) 21
set mody(L_TR_YTRANSL) 22
set mody(L_BACKGROUND) 23
set mody(L_TESSELLATION) 24
set mody(L_UNIBOND) 25
set mody(L_UNIBONDCOLOR) 26
set mody(L_PERSPECTIVE) 27
set mody(L_PERSPECTIVEBACK) 28
set mody(L_PERSPECTIVEFOVY) 29
set mody(L_PERSPECTIVEFRONT) 10029
set mody(L_FOG) 30
set mody(L_ANTIALIAS) 31
set mody(L_AMBIENT_BY_DIFFUSE) 32
set mody(L_CURRENTFILEFORMAT) 33
set mody(L_HBOND) 34
set mody(L_FORCE_RODTHICKF) 35
set mody(L_FORCE_ARRTHICKF) 36
set mody(L_FORCE_ARRLENF) 37
set mody(L_FORCE_COLOR) 38
set mody(L_XYZ_AXIS_COLOR) 39
set mody(L_XYZ_XYPLANE_COLOR) 40
# this definitions here are used for xc_getdefault <var>
set mody(D_SCRF) 0
set mody(D_BALLF) 1
set mody(D_RODF) 2
set mody(D_COVF) 3
set mody(D_ALL) 4
set mody(D_WFLINEWIDTH) 5
set mody(D_WF3DLINEWIDTH) 10005
set mody(D_OUTLINEWIDTH) 10006
set mody(D_PLLINEWIDTH) 6
set mody(D_PLRADIUS) 7
set mody(D_ATCOL_ONE) 8
set mody(D_ATRAD_SCALE) 9
set mody(D_ATRAD_ONE) 10
set mody(D_RCOV_ONE) 10004
set mody(D_FRAMECOL) 11
set mody(D_FRAMELINEWIDTH) 12
set mody(D_FRAMERODF) 13
set mody(D_MAXSTRUCTSIZE) 14
set mody(D_BACKGROUND) 23
set mody(D_TESSELLATION) 24
set mody(D_UNIBOND) 25
set mody(D_UNIBONDCOLOR) 26
set mody(D_PERSPECTIVE) 27
set mody(D_PERSPECTIVEBACK) 28
set mody(D_PERSPECTIVEFOVY) 29
set mody(D_PERSPECTIVEFRONT) 10029
set mody(D_FOG) 30
set mody(D_ANTIALIAS) 31
set mody(D_AMBIENT_BY_DIFFUSE) 32
set mody(D_CURRENTFILEFORMAT) 33
set mody(D_HBOND) 34
set mody(D_FORCE_RODTHICKF) 35
set mody(D_FORCE_ARRTHICKF) 36
set mody(D_FORCE_ARRLENF) 37
set mody(D_FORCE_COLOR) 38
set mody(D_XYZ_AXIS_COLOR) 39
set mody(D_XYZ_XYPLANE_COLOR) 40
# this definitions are used fot xc_getvalue
set mody(GET_NATOMS) 100
set mody(GET_NAT) 101
set mody(GET_SS_MINX) 115
set mody(GET_SS_MINY) 116
set mody(GET_SS_MINZ) 117
set mody(GET_SS_MAXX) 118
set mody(GET_SS_MAXY) 119
set mody(GET_SS_MAXZ) 120
set mody(GET_AT_MINX) 10115
set mody(GET_AT_MINY) 10116
set mody(GET_AT_MINZ) 10117
set mody(GET_AT_MAXX) 10118
set mody(GET_AT_MAXY) 10119
set mody(GET_AT_MAXZ) 10120
set mody(GET_ATOMLABEL_LABEL) 121
set mody(GET_ATOMLABEL_BRIGHTCOLOR) 122
set mody(GET_ATOMLABEL_DARKCOLOR) 123
set mody(GET_ATOMLABEL_DO_DISPLAY) 124
set mody(GET_ATOMLABEL_ALL_ID) 125
set mody(GET_GLOBALATOMLABEL_BRIGHTCOLOR) 126
set mody(GET_GLOBALATOMLABEL_DARKCOLOR) 127
set mody(GET_GLOBALATOMLABEL_DO_DISPLAY) 128
set mody(GET_FOG_COLORMODE) 130
set mody(GET_FOG_COLOR) 131
set mody(GET_FOG_MODE) 132
set mody(GET_FOG_DENSITY) 133
set mody(GET_FOG_ORT_START_F) 134
set mody(GET_FOG_ORT_END_F) 135
set mody(GET_FOG_PERSP_F1) 136
set mody(GET_FOG_PERSP_F2) 137
set mody(GET_ATOMLABEL_LABEL) 121
set mody(GET_ATOMLABEL_BRIGHTCOLOR) 122
set mody(GET_ATOMLABEL_DARKCOLOR) 123
set mody(SET_ATOMLABEL_DO_DISPLAY) 200
set mody(SET_GLOBALATOMLABEL_DO_DISPLAY) 201
set mody(SET_DO_NOT_DISPLAY_ATOMLABEL) 202
set mody(GET_ANTIALIAS_DEGREE) 140
set mody(GET_ANTIALIAS_OFFSET) 141
set mody(GET_ALAT) 150
set mody(SET_FOG_COLORMODE) 210
set mody(SET_FOG_COLOR) 211
set mody(SET_FOG_MODE) 212
set mody(SET_FOG_DENSITY) 213
set mody(SET_FOG_ORT_START_F) 214
set mody(SET_FOG_ORT_END_F) 215
set mody(SET_FOG_PERSP_F1) 216
set mody(SET_FOG_PERSP_F2) 217
set mody(SET_ANTIALIAS_DEGREE) 220
set mody(SET_ANTIALIAS_OFFSET) 221
}
proc ModFactor { fac l_const d_const {text {}} } {
upvar #0 $fac fact
global fact mody
if { $text == "" } { set text "$fac Factor" }
set top .factor
# just in case in window already exists
if { [winfo exists $top] } { return }
xcToplevel $top $text $text . 0 0 1
#grab $top
# place $top according to "."
xcPlace . $top 100 50
set f [frame $top.f -relief raised -bd 2]
set f2 [frame $top.f2 -relief raised -bd 2]
pack $f $f2 -side top -expand 1 -fill both -ipadx 10 -ipady 10
# TOP FRAME
puts stdout "GET VALUE:: [xc_getvalue $mody($d_const)]"
set fact(f) [xc_getvalue $mody($d_const)]
Entries $f [list "$text:"] fact(f) 8 0
bind $f.frame.entry1 <Return> [list ModFacFOK $top fact $l_const]
set b1 [button $f.frame.b1 -text "Default" \
-command [list ModFacDef fact $d_const]]
pack $b1 -side left -side left -padx 5 -pady 5 -expand 1
focus $f.frame.entry1
# BOTTOM FRAME
set clear [button $f2.cl -text "Clear" -command [list ModFacClear fact $f.frame.entry1] ]
set update [button $f2.upd -text "Update" -command [list ModFacFOK $top fact $l_const update] ]
set ok [button $f2.ok -text "Close" -command [list ModFacFOK $top fact $l_const] ]
bind $ok <Return> [list ModFacFOK $top fact $l_const]
pack $clear $update $ok -expand 1 -side left -padx 5
}
proc ModFacFOK {top fac l_const {update ""}} {
upvar #0 $fac fact
global mody
xc_newvalue .mesa $mody($l_const) $fact(f)
if { $update == "" } {
if { [winfo exists $top] } {
#grab release $top
destroy $top
}
}
return
}
proc ModFacDef {fac d_const} {
upvar #0 $fac fact
global mody
puts stdout "d_const:: $d_const"
flush stdout
set fact(f) [xc_getdefault $mody($d_const)]
puts stdout "set fact(f) [xc_getdefault $mody($d_const)]"
return
}
proc ModFacClear {fac w} {
upvar #0 $fac fact
global fact
set fact(f) ""
focus $w
return
}
proc CrdSist {} {
global mody check
xc_newvalue .mesa $mody(L_XYZ_ON) $check(crds)
}
proc AtomLabels {} {
global mody check
xc_newvalue .mesa $mody(L_LABELS_ON) $check(labels)
}
proc CrysFrames {} {
global mody check periodic
if { $periodic(dim) == 0 } {
set check(frames) 0
return
}
DispFramesAs
xc_newvalue .mesa $mody(L_FRAME_ON) $check(frames)
}
proc Unibond {} {
global mody check
xc_newvalue .mesa $mody(L_UNIBOND) $check(unibond)
}
proc DispFramesAs {} {
global mody check radio
# if crystal frames are not taken On, return
if { $mody(L_FRAME_ON) == 0 } { return }
# also if we are in 2D mode return !!!!!!!!!!
# OK, proceed
switch -glob -- $radio(frames) {
line* { xc_newvalue .mesa $mody(L_LINEFRAME) 1 }
rod* { xc_newvalue .mesa $mody(L_LINEFRAME) 0 }
}
}
# this proc is for modifying crystal cell's color
proc ModCellCol {} {
global mody cellcol
set top .cellcol
# just in case in window already exists
if { [winfo exists $top] } { return }
toplevel $top
wm title $top "Crystal Cell's Color"
wm iconname $top "Crystal Cell's Color"
#grab $top
# place $top according to "."
xcPlace . $top 100 50
# there will be three frames left, right and bottom
set t [frame $top.t -relief raised -bd 2]
set b [frame $top.b -relief raised -bd 2]
pack $b -side bottom -padx 0 -pady 0 -ipadx 0 -ipady 0 \
-fill both -expand 1
pack $t -side top -padx 0 -pady 0 -ipadx 0 -ipady 0 \
-fill both -expand 1
# TOP-FRAME --- TOP-FRAME
# before we select any atom from above Listbox, a default will be H
set color [xc_getvalue $mody(D_FRAMECOL)]
set cellcol(red) [lindex $color 0]
set cellcol(green) [lindex $color 1]
set cellcol(blue) [lindex $color 2]
set cellcol(hxred) [ d2h [expr int($cellcol(red) * 255)] ]
set cellcol(hxgreen) [ d2h [expr int($cellcol(green) * 255)] ]
set cellcol(hxblue) [ d2h [expr int($cellcol(blue) * 255)] ]
set fr [frame $t.1 -relief sunken -bd 2]
set col [frame $fr.col -bd 0 \
-bg "#$cellcol(hxred)$cellcol(hxgreen)$cellcol(hxblue)" \
-width 100 -height 100]
scale $t.red -from 0 -to 1 -length 100 -variable cellcol(red) \
-orient horizontal -label "Red:" -tickinterval 1.0 \
-digits 3 -resolution 0.01 -showvalue true -width 10 \
-command CellColor
scale $t.green -from 0 -to 1 -length 100 \
-variable cellcol(green) \
-orient horizontal -label "Green:" -tickinterval 0.5 \
-digits 3 -resolution 0.01 -showvalue true -width 10 \
-command CellColor
scale $t.blue -from 0 -to 1 -length 100 \
-variable cellcol(blue) \
-orient horizontal -label "Blue:" -tickinterval 0.5 \
-digits 3 -resolution 0.01 -showvalue true -width 10 \
-command CellColor
pack $fr -side top -fill both -expand 1 -padx 30 -pady 15 -ipadx 0 -ipady 0
pack $col -side top -fill both -expand 1 -padx 0 -pady 0
pack $t.red $t.green $t.blue -side top -fill both -expand 1 \
-ipadx 0 -ipady 0 -pady 0
# BOTTOM FRAME --- BOTTOM FRAME
# OK, Default & Cancel Button
set col [button $b.upd -text "Update Color" -width 9 \
-command CellColUpD]
set def [button $b.def -text "Default Color" -width 10 \
-command [list CellColLoad default]]
set clo [button $b.clo -text "Close" -command [list CellColOK $top] -width 3]
pack $col $def $clo -side left -expand 1 -pady 7 -padx 2
return
}
proc CellColor { {trash {}} } {
global cellcol
set cellcol(hxred) [ d2h [expr int($cellcol(red) * 255)] ]
set cellcol(hxgreen) [ d2h [expr int($cellcol(green) * 255)] ]
set cellcol(hxblue) [ d2h [expr int($cellcol(blue) * 255)] ]
.cellcol.t.1.col configure \
-bg "#$cellcol(hxred)$cellcol(hxgreen)$cellcol(hxblue)"
}
proc CellColLoad { {type {}} } {
global mody cellcol
if { $type == "default"} {
set color [xc_getdefault $mody(D_FRAMECOL)]
} else {
puts stdout "GETVALUE::"
set color [xc_getvalue $mody(D_FRAMECOL)]
}
set cellcol(red) [lindex $color 0]
set cellcol(green) [lindex $color 1]
set cellcol(blue) [lindex $color 2]
CellColor
}
proc CellColOK {top} {
global cellcol
if { [winfo exists $top] } {
#grab release $top
destroy $top
}
return
}
proc CellColUpD {} {
global mody cellcol
# puts stdout "xc_newvalue .mesa $mody(L_ATCOL_ONE) $atcol(nat) \
# $atcol(red) $atcol(green) $atcol(blue)"
# flush stdout
xc_newvalue .mesa $mody(L_FRAMECOL) \
$cellcol(red) $cellcol(green) $cellcol(blue)
return
}
proc ModUnibondCol {} {
global mody
set top .unibondcol
if [winfo exists $top] { return }
set con [xcUpdateWindow \
-name $top \
-title "Unibond Color" \
-cancelcom [list ModUnibondCol_Cancel $top] \
-updatecom ModUnibondCol_Update \
-closecom [list ModUnibondCol_Close $top]]
set hxcol [rgb_f2h [xc_getvalue $mody(D_UNIBONDCOLOR)]]
xcModifyColor $con "Unibond Color" \
$hxcol groove left left 100 100 70 5 20
}
proc ModUnibondCol_Update {} {
global mody mody_col
set cID [xcModifyColorGetID]
xc_newvalue .mesa $mody(L_UNIBONDCOLOR) \
$mody_col($cID,red) $mody_col($cID,green) $mody_col($cID,blue) 1.0
}
proc ModUnibondCol_Close {top} {
ModUnibondCol_Update
ModUnibondCol_Cancel $top
}
proc ModUnibondCol_Cancel {top} {
destroy $top
}
proc ModXYZCol {} {
global mody xyz
set top .xyz
if { [winfo exists $top] } { return }
set con [xcUpdateWindow \
-name $top \
-title "Coordinate System Color" \
-cancelcom [list ModXYZCol_Cancel $top] \
-updatecom ModXYZCol_Update \
-closecom [list ModXYZCol_Close $top]]
set f1 [frame $con.1]
set f2 [frame $con.2]
pack $f1 $f2 -side left -padx 3m -pady 3m
set axis_hxcol [rgb_f2h [xc_getvalue $mody(D_XYZ_AXIS_COLOR)]]
set xyplane_hxcol [rgb_f2h [xc_getvalue $mody(D_XYZ_XYPLANE_COLOR)]]
xcModifyColor $f1 "Axis Color" \
$axis_hxcol groove left left 100 100 70 5 20
set xyz(axisID) [xcModifyColorGetID]
xcModifyColor $f2 "XY-Plane Color" \
$xyplane_hxcol groove left left 100 100 70 5 20
set xyz(xyplaneID) [xcModifyColorGetID]
}
proc ModXYZCol_Update {} {
global mody mody_col xyz
set cID $xyz(axisID)
xc_newvalue .mesa $mody(L_XYZ_AXIS_COLOR) \
$mody_col($cID,red) $mody_col($cID,green) $mody_col($cID,blue) 1.0
set cID $xyz(xyplaneID)
xc_newvalue .mesa $mody(L_XYZ_XYPLANE_COLOR) \
$mody_col($cID,red) $mody_col($cID,green) $mody_col($cID,blue) 1.0
}
proc ModXYZCol_Close {top} {
ModXYZCol_Update
ModXYZCol_Cancel $top
}
proc ModXYZCol_Cancel {top} {
destroy $top
}
proc CloseCase {} {
global xcMisc radio check system
#
# it is much saver to start new XCRYSDEN application, then
# to do a complete clean-up, since the is a great danger that something is
# still left
#
cd $system(PWD)
global env tcl_platform
exec sh $system(TOPDIR)/xcrysden --quiet &
update
after idle {
exit_pr 1
}
}
proc xcMesaChangeBg mesa {
global radio radio mesa_bg
if ![info exists mesa_bg($mesa,last)] {
set mesa_bg($mesa,last) $mesa_bg(default)
}
switch -exact -- $radio($mesa,bg) {
black {set col $mesa_bg(black)}
white {set col $mesa_bg(white)}
red {set col $mesa_bg(red)}
green {set col $mesa_bg(green)}
blue {set col $mesa_bg(blue)}
darkcyan {set col $mesa_bg(darkcyan)}
Default {set col $mesa_bg(default)}
default {set col $mesa_bg($mesa,last)}
}
set c1 [d2h [expr [lindex $col 0] * 255]]
set c2 [d2h [expr [lindex $col 1] * 255]]
set c3 [d2h [expr [lindex $col 2] * 255]]
xcDebug #${c1}${c2}${c3}
set t [xcToplevel [WidgetName] "Set Canvas Background" "SetBg" . 0 0 1]
xcModifyColor $t "Set Canvas Background" #${c1}${c2}${c3} groove \
left left 100 100 70 5 20
proc xcMesaChangeBgOK {type t mesa} {
global mody_col mody radio mesa_bg
if { $type == "OK" } {
set cID [xcModifyColorGetID]
set mesa_bg($mesa,last) [list $mody_col($cID,red) \
$mody_col($cID,green) $mody_col($cID,blue) 1.0]
xc_newvalue $mesa $mody(L_BACKGROUND) \
$mody_col($cID,red) $mody_col($cID,green) \
$mody_col($cID,blue) 1.0
set radio($mesa,bg) [rgb_f2h [list $mody_col($cID,red) \
$mody_col($cID,green) $mody_col($cID,blue)]]
}
destroy $t
}
set ok [DefaultButton [WidgetName $t] -text "OK" \
-command [list xcMesaChangeBgOK OK $t $mesa]]
set can [button [WidgetName $t] -text "Cancel" \
-command [list xcMesaChangeBgOK Cancel $t $mesa]]
pack $ok $can -padx 10 -pady 10 -expand 1
}
proc Perspective {} {
global mody check select
if { [info exists select(selection_mode)] } {
if { $select(selection_mode) } {
return
}
}
SetWatchCursor
# we zoom for perspective for 33%. This makes the picture to
# appear almost the same size for ortho and perspective
# projections
if { $check(perspective) } {
.mesa xc_translate +z 0.33
} else {
.mesa xc_translate -z 0.33
}
xc_newvalue .mesa $mody(L_PERSPECTIVE) $check(perspective)
ResetCursor
}
#proc TogglePerspective {} {
# global check
# if { $check(perspective) } {
# set check(perspective) 0
# Perspective
# } else {
# set check(perspective) 1
# Perspective
# }
#}
proc DepthCuing {} {
global mody check
SetWatchCursor
xc_newvalue .mesa $mody(L_FOG) $check(depthcuing)
ResetCursor
}
proc AntiAlias {} {
global mody check
SetWatchCursor
xc_newvalue .mesa $mody(L_ANTIALIAS) $check(antialias)
ResetCursor
}
proc ToggleMenuCheckbutton {which args} {
global check
SetWatchCursor
if { $check($which) } {
set check($which) 0
eval $args
} else {
set check($which) 1
eval $args
}
ResetCursor
}
proc ToggleMenuRadiobutton {which value args} {
global radio periodic
if { $periodic(dim) > 0 } {
set radio($which) $value
SetWatchCursor
eval $args
ResetCursor
}
}
proc ModPerspective {} {
global mody persp
set top .perspective
if { [winfo exists $top] } { return }
set con [xcUpdateWindow \
-name $top \
-title "Perspective Settings" \
-cancelcom [list ModPerspective_Cancel $top] \
-updatecom ModPerspective_Update \
-closecom [list ModPerspective_Close $top]]
set f1 [frame $con.f1]
set f2 [frame $con.f2]
set f3 [frame $con.f3]
pack $f1 $f2 $f3 -side top -fill both -expand 1
set persp(fovy) [xc_getvalue $mody(D_PERSPECTIVEFOVY)]
set persp(front) [xc_getvalue $mody(D_PERSPECTIVEFRONT)]
set persp(back) [xc_getvalue $mody(D_PERSPECTIVEBACK)]
set near [button $f1.b -text Deafult -command {
global persp mody
set persp(fovy) [xc_getdefault $mody(D_PERSPECTIVEFOVY)]
}]
set size [button $f2.b -text Default -command {
global persp mody
set persp(front) [xc_getdefault $mody(D_PERSPECTIVEFRONT)]
}]
set far [button $f3.b -text Default -command {
global persp mody
set persp(back) [xc_getdefault $mody(D_PERSPECTIVEBACK)]
}]
pack $near $far $size -side right -padx 3 -expand 1
FillEntries $f1 {"Perspective fovy factor:"} persp(fovy) 24 8
FillEntries $f2 {"Perspective front factor:"} persp(front) 24 8
FillEntries $f3 {"Perspective back factor:"} persp(back) 24 8
}
proc ModPerspective_Cancel {top} {
destroy $top
}
proc ModPerspective_Update {} {
global mody persp
SetWatchCursor
xc_newvalue .mesa $mody(L_PERSPECTIVEFOVY) $persp(fovy)
xc_newvalue .mesa $mody(L_PERSPECTIVEBACK) $persp(back)
xc_newvalue .mesa $mody(L_PERSPECTIVEFRONT) $persp(front)
ResetCursor
}
proc ModPerspective_Close {top} {
ModPerspective_Update
ModPerspective_Cancel $top
}
proc scriptOpenMenu {{togl .mesa}} {
global system
set file [tk_getOpenFile -defaultextension .xcrysden \
-filetypes {
{{All Files} {.*} }
{{XCrySDen Scripting File} {.xcrysden}}
{{XCrySDen Scripting File} {.tcl}}
{{GZipped XCrySDen Scripting File} {.xcrysden.gz}}
} \
-initialdir $system(PWD) \
-title "Open XCrySDen Scripting File"]
if { $file == "" } {
return
}
scripting::source $file
}
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