[Boot]
rem [Boot] section is executed at the first time at booting

rem ShowWindow TopMost
rem Confirm on
rem Debug on

SetTitle $(HOSTNAME)//ResLauncher2005

GetCurDir CurDirWIEN2kWIEN2k-Init-Init

set RootDir=$s
IfLinux   set BinDir=$(HOME)/bin
IfWindows set BinDir=d:\Programs\bin
IfWindows set TkPerlDir=d:\Programs\bin\Perl
AddPath $(BinDir)

IfLinux set StartApp=$(BinDir)/StartApp.exe
IfLinux set TEE=$(BinDir)/ktee
IfLinux set MXDFileConv=$(BinDir)/MXDFileConv.exe
IfWindows set StartApp=$(BinDir)/StartApp.exe
IfWindows set TEE=$(BinDir)/ktee.exe
IfWindows set MXDFileConv=$(BinDir)/MXDFileConv/MXDFileConv.exe
set PerlDir=$(TkPerlDir)

set Console=konsole --workdir
set Explorer=konqueror

rem GetAppFile IniEdt *.exe Specif IniEditor

#set IniEdt=kwrite
#set Edtr=$(TkPerlDir)/TkEditor/edit
set IniEdt=$(TkPerlDir)/TkEditor/edit
set Edtr=gedit

set WIENPlot=$(TkPerlDir)/TkPlot/WIENPlot

set GULPDir=$(HOME)/gulp

set VNLDir=$(HOME)/atk/bin/Linux-Pentium4

set VASP=$(HOME)/vasp
set VASPPlot=$(TkPerlDir)/TkPlot/VASPPlot

set ESPRESSO=$(HOME)/espresso

set SILVACODir=/opt/SILVACO

set RietanDir=$(HOME)/rietan
set RietPlot=$(TkPerlDir)/TkPlot/RietPlot
set PatViewer=$(RietPlot)

#set AtomsDir=$(RootDir)\q\\ATOMS61
#set Visualizer=$(RootDir)\q\\Visualizer\Visualize.exe

set MXDDir=$(HOME)/MXD
set MXDOrto=$(MXDDir)/exec/MXDOrto.exe
set MXDTricl=$(MXDDir)/exec/MXDTricl.exe

set LDDir=$(HOME)/LD
set DVXaDir=$(HOME)/DVXa97

End

[EditFile]
$(Edtr) $o
End

[DBLClick.WIEN2k-Init]
End

[DragDrop.WIEN2k-Init]
End

[Button1.WIEN2k-Init]
Caption=&Set
GetOpenFileName "Structure_files(*.struct|*.cif)" "" Choose .struct/.cif file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//WIEN:$(LastDir)
End

[Button2.WIEN2k-Init]
Caption=Mk Struct
set opt=--DoSGROUP=0\n--UseSameBasisForSameAtom=0\n$(filename).cif\n$(filename).struct
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeStruct $(opt)

[Button3.WIEN2k-Init]
Caption=Edit Struct
$(Edtr) $(filename).struct
End

[Button4.WIEN2k-Init]
Caption=View by XCrySDen
xcrysden --wien_struct $(filename).struct
EndCopyIfExist

[Button5.WIEN2k-Init]
Caption=View by &VICS-II
$(RietanDir)/VICS-II/VICS-II $(filename).struct
End

[Button6.WIEN2k-Init]
Caption=init_lapw
cd $(CurDir)
xterm -e init_lapw
End

[Button7.WIEN2k-Init]
Caption=Mk cmplx
cd $(CurDir)
OnError continue
CopyIfNotExist $(filename).in1 $(filename).in1c
CopyIfNotExist $(filename).in2 $(filename).in2c
CopyIfNotExist $(filename).indm $(filename).indmc
End

[Button12.WIEN2k-Init]
Caption=&VESTA
$(RietanDir)/VESTA/VESTA $(filename).struct
End

[Button13.WIEN2k-Init]
Caption=WIENPlot
$(WIENPlot)
End

[Button14.WIEN2k-Init]
Caption=XCrySDen
xcrysden
End

[Button15.WIEN2k-Init]
Caption=localhost:7890
set opt=7890
Input opt Change Port for w2web
firefox http://localhost:$(opt)
End

[DBLClick.WIEN2k-Utils]
End

[DragDrop.WIEN2k-Utils]
End

[Button1.WIEN2k-Utils]
Caption=&Set
goto [Button1.WIEN2k-Init]
End

[Button2.WIEN2k-Utils]
Caption=Mk Int(DOS)
set opt=--TotalPDOSOnly=0\n--OnceForEachAtomType=1\n$(filename).struct\n$(filename).int
Input opt Modify MakeWIEN2kInt option
$(TkPerlDir)/WIEN2k/MakeWIEN2kInt $(opt)
End

[Button3.WIEN2k-Utils]
Caption=Mk Insp(Band)
set opt=$(filename).struct\n$(filename).insp
Input opt Modify MakeWIEN2kInsp option
$(TkPerlDir)/WIEN2k/MakeWIEN2kInsp $(opt)
End

[Button4.WIEN2k-Utils]
Caption=Mk klist by XCrySDen
chdir $(CurDir)
xcrysden --wien_kpath $(filename).struct
#WaitProcess
#ExitIfNotExist xcrysden.klist
#copy $(filename).klist_band $(filename).klist_band.prev
#copy xcrysden.klist $(filename).klist_band
End

[Button5.WIEN2k-Utils]
Caption=Mk InM(Mini)
set opt=$(filename).struct\n$(filename).inM
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeInM $(opt)
End

[Button7.WIEN2k-Utils]
Caption=Opt Volume
set opt=--Action=AnalyzeOptStructure\n--Parameter=Volume\n--OutFile=$(fbody).Optimize.out\n--NewStructFile=$(fbody).Optimized.struct\n--FittingFile=$(fbody).Optimize-Fitting.txt\n$(fbody)
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl $(opt)
WaitProcess
Message "Delete $(fbody)_initial.struct?"
del $(fbody)_initial.struct
End

[Button8.WIEN2k-Utils]
Caption=Opt c/a
set opt=--Action=AnalyzeOptStructure\n--Parameter=coa\n--OutFile=$(fbody).Optimize.out\n--NewStructFile=$(fbody).Optimized.struct\n--FittingFile=$(fbody).Optimize-Fitting.txt\n$(fbody)
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl $(opt)
WaitProcess
Message "Delete $(fbody)_initial.struct?"
del $(fbody)_initial.struct
End

[Button9.WIEN2k-Utils]
Caption=cp Opt.struct
copy $(fbody).Optimized.struct $(fbody).struct
WaitProcess
Message "Delete $(fbody)_initial.struct?"
del $(fbody)_initial.struct
End

[Button12.WIEN2k-Utils]
Caption=kill lapw
xterm -e killlapw
End

[Button13.WIEN2k-Utils]
Caption=WIENPlot
$(WIENPlot)
End

[Button14.WIEN2k-Utils]
Caption=Make &CIF
set opt=$(filename).struct\n$(filename).cif
Input opt Modify MakeWIEN2kCIF option
$(TkPerlDir)/WIEN2k/MakeWIEN2kCIF $(opt)
End

[Button15.WIEN2k-Utils]
Caption=Mk Backup
goto [Button15.WIEN2k-Restart]
End

[DBLClick.WIEN2k-Script]
End

[DragDrop.WIEN2k-Script]
End

[Button1.WIEN2k-Script]
Caption=Show Script
set opt=--Action=ShowScript\n--Task=SCF\n--Parallel=0\n--UseComplex=0\n--SpinPolarized=0\n--SpinOrbit=0\n--OrbitalPotential=0
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl $(opt)
End

[Button2.WIEN2k-Script]
Caption=Exec SCF
chdir $(CurDir)
set ScriptPath=$(CurDir)scf.sh
set opt=--Parallel=0\n--UseComplex=0\n--SpinPolarized=0\n--SpinOrbit=0\n--OrbitalPotential=0\n--EnergyConvergence=0.001\n--ForceConvergence=0\n$(ScriptPath)
Input opt Modify MakeWIEN2kInsp option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeScript --Task=SCF $(opt)
WaitProcess
IfNotExist $(ScriptPath) Exit
chmod +x *.sh
Message "Script file [$(CurDir)scf.sh] was created.\nExecute it?"
chmod +x $(ScriptPath)
WaitProcess
$(ScriptPath)
End

[Button3.WIEN2k-Script]
Caption=Exec Band
chdir $(CurDir)
set ScriptPath=$(CurDir)band.sh
set opt=--Parallel=0\n--UseComplex=0\n--SpinPolarized=0\n--SpinOrbit=0\n--OrbitalPotential=0\n$(ScriptPath)
Input opt Modify MakeWIEN2kInsp option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeScript --Task=Band $(opt)
WaitProcess
IfNotExist $(ScriptPath) Exit
chmod +x *.sh
Message "Script file [$(CurDir)band.sh] was created.\nExecute it?"
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeInsp $(filename).struct $(filename).insp
WaitProcess
IfNotExist $(filename).insp Exit
chmod +x $(ScriptPath)
WaitProcess
$(ScriptPath)
End

[Button4.WIEN2k-Script]
Caption=Exec DOS
chdir $(CurDir)
set ScriptPath=$(CurDir)dos.sh
set opt=--Parallel=0\n--UseComplex=0\n--SpinPolarized=0\n--SpinOrbit=0\n--OrbitalPotential=0\n$(ScriptPath)
Input opt Modify MakeWIEN2kInsp option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeScript --Task=DOS $(opt)
WaitProcess
IfNotExist $(ScriptPath) Exit
chmod +x *.sh
Message "Script file [$(CurDir)dos.sh] was created.\nExecute it?"
chmod +x $(ScriptPath)
WaitProcess
$(ScriptPath)
End


[DBLClick.WIEN2k-Restart]
End

[DragDrop.WIEN2k-Restart]
End

[Button1.WIEN2k-Restart]
Caption=&Set
goto [Button1.WIEN2k-Init]
End

[Button2.WIEN2k-Restart]
Caption=&Initialize
set PrevDir=Prev
Input PrevDir Choose directory where the current files are moved
cd $(CurDir)
$(TkPerlDir)/WIEN2k/InitializeWorkingDir $(fbody) $(CurDir) $(CurDir)$(PrevDir)
End

[Button4.WIEN2k-Restart]
Caption=Mk CloneDir
set NewPrefix=--StructOnly=0\n--ForceOverWrite=0\n$(fbody)2
Input NewPrefix Choose directory where the current files are moved
cd $(CurDir)
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeClonDir $(fbody) $(CurDir) $(NewPrefix)
End

[Button13.WIEN2k-Restart]
Caption=clean_lapw
chdir $(CurDir)
Message delete all large files! OK?
clean_lapw -s
End

[Button14.WIEN2k-Restart]
Caption=save_lapw
set SaveDir=-d $(LastDir)-Save
Input SaveDir Choose directory where the current files are saved
save_lapw $(SaveDir)
End

[Button15.WIEN2k-Restart]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=Backup
Input BackupDir Choose backup directory
$(TkPerlDir)/WIEN2k/MakeWIEN2kBackup $(BackupDir) $(filename)
End

[DBLClick.GULP]
$(Explorer) $(GULPDir)
End

[DragDrop.GULP]
End

[Button1.GULP]
Caption=&Set
GetOpenFileName "GULP_files(*.glp|*.cif)" "" Choose .glp/.cif file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
AddPath $(GULPDir);$(GULPDir)\bin
SetTitle $(HOSTNAME)//GULP:$(fbody)
End

[Button2.GULP]
Caption=Mk .glp
set opt=--Action=MakeInp\n--Function=Optimize\n--UseShellModelForCation=0\n--UseShellModelForAnion=0\n--LibraryFile=Kamiya-NoShell.lib\n$(filename).cif\n$(filename).glp
Input opt Modify MakeGULPInp option
perl $(TkPerlDir)/GULP/GULP.pl --Action=MakeInp $(opt)
End

[Button3.GULP]
Caption=&glp
$(Edtr) $(filename).glp
End

[Button4.GULP]
Caption=&Execute
$(GULPDir)/gulp < $(filename).glp | $(TEE) $(filename).out
End

[Button5.GULP]
Caption=&out
$(Edtr) $(filename).out
End

[Button6.GULP]
Caption=Mk Opti CIF
set opt=--Action=MakeOptCIF\n$(filename).out\n$(filename){to_be_replaced}.cif
Input opt Modify MakeGULPInp option
perl $(TkPerlDir)/GULP/GULP.pl $(opt)
rem $(BinDir)/MXDFileConv.exe --Action=GULPMakeCIFFromInput $(opt)
End

[Button7.GULP**]
Caption=&Hist FConv
set opt=--nOutputInterval=5 --nLastStep=100 --NextTemperature=300 --NextPressure=0.1 $(filename).his
Input opt Modify GULPFileConv.exe option
$(BinDir)/GULPFileConv.exe --Action=ConvHistFile $(opt)
End

[Button13.GULP]
Caption=GDIS
$(GULPDir)/gdis/gdis
End

[Button14.GULP]
Caption=VICS-II
$(RietanDir)/VICS-II/VICS-II
End

[Button15.GULP]
Caption=XCrySDen
xcrysden
End

[DBLClick.VNL]
$(Explorer) $(VNLDir)
End

[DragDrop.VNL]
End

[Button1.VNL]
Caption=&Set
GetOpenFileName "Input/CIF_Files(*.atk|*.cif)" "" Choose .atk file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//VNL:$(LastDir)
End

[Button2.VNL]
Caption=Mk atk
set opt=--Action=MakeATK\n--Function=SCF\n--BasisSet=DZP\n--XCFunctional=GGA-PBE\n--InitialSpin=0.5\n$(filename).cif\n$(filename).atk\n--Version=Ver20
Input opt Modify VNL.pl option
perl $(TkPerlDir)/VNL/VNL.pl $(opt)
End

[Button3.VNL]
Caption=Edit atk
$(Edtr) $(filename).atk
End

[Button4.VNL]
Caption=&Execute
#del $(filename).out
#del $(filename).ark
del $(filename).nc
$(VNLDir)/atk $(filename).atk | $(TEE) $(filename).out
End

[Button5.VNL]
Caption=mpi Execute
del $(filename)*.out
#del $(filename).ark
del $(filename).nc
set opt=-np 2\n$(VNLDir)/atk\n$(filename).atk\n| $(TEE) $(filename).out
Input opt Modify mpirun option
mpirun $(opt)
End

[Button6.VNL]
Caption=Edit &out
$(Edtr) $(filename).out
End

[Button7.VNL]
Caption=VNL
$(HOME)/vnl/bin/vnl
End

[Button10.VNL]
Caption=atk to CIF
set opt=--Action=MakeCIF\n--ElectrodeSpacing=0.0\n$(filename).atk\n$(filename)_out.cif
Input opt Modify VNL.pl option
perl $(TkPerlDir)/VNL/VNL.pl $(opt)
End

[Button11.VNL]
Caption=*Update
chdir $(fdrive)$(fdir)
set opt=--DBDir=$(HOME)/bin/rietan\n$(filename).out
$(MXDFileConv) --Action=TranSIESTAConvOutput $(opt)
WaitProcess
copy $(filename).atk $(filename).prev
copy $(filename).atk.new $(filename).atk
End

[Button12.VNL]
Caption=*Conv Output
chdir $(fdrive)$(fdir)
rem set opt=--CalcRDF=0 --nOutputInterval=1 --nLastStep=-1 --iAvrFirstStep=-1 $(filename).out
set opt=--DBDir=$(HOME)/bin/rietan\n$(filename).out
Input opt Change MXDFileConv option
$(MXDFileConv) --Action=TranSIESTAConvOutput $(opt)
End

[Button13.VNL]
Caption=VNLPlot
$(TkPerlDir)/TkPlot/VNLPlot
End

[Button15.VNL]
Caption=*VNL
$(VNLDir)/vnl.exe
End

[DBLClick.PWSCF]
$(Explorer) $(ESPRESSO)
End

[DragDrop.PWSCF]
End

[Button1.PWSCF]
Caption=&Set
GetOpenFileName "*.in?" "" Choose .inp file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//PWScf:$(LastDir)
End

[Button2.PWSCF]
Caption=&Input
$(Edtr) $(filename).inp
End

[Button3.PWSCF]
Caption=&Output
$(Edtr) $(filename).out
End

[Button7.PWSCF]
Caption=*Make XSF/CIF
chdir $(CurDir)
set opt=--DBDir=$(HOME)/bin/rietan\n--CalcRDF=0\n--nOutputInterval=1\n--nLastStep=-1\n--iAvrFirstStep=-1\n$(filename).out
Input opt Change MXDFileConv?ption
$(MXDFileConv) --Action=PWScfConvOutput $(opt)
End

[Button9.PWSCF]
Caption=*Update
chdir $(CurDir)
set opt=--DBDir=$(HOME)/bin/rietan\n--CalcRDF=1\n--nOutputInterval=1\n--nLastStep=-1\n--iAvrFirstStep=-1\n$(filename).out
$(MXDFileConv) --Action=PWScfConvOutput $(opt)
WaitProcess
Copy $(filename).inp $(filename).inp.prev
Copy $(filename).inp.new $(filename).inp
End

[Button14.PWSCF]
Caption=PW&Gui
$(ESPRESSO)/PWgui-2.1.3/pwgui
End

[Button15.PWSCF]
Caption=&XCrySDen
xcrysden
End

[DBLClick.VASP-SCF]
$(Explorer) $(VASP)
End

[DragDrop.VASP-SCF]
End

[Button1.VASP-SCF]
Caption=&Set
GetOpenFileName "Input/CIF_Files(INCAR|*.cif)" "" Choose *CAR file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//VASP:$(LastDir)
End

[Button2.VASP-SCF]
Caption=Modfy Files
set opt=--Action=ModifyFiles\n--Function=scf\n--Precision=Keep\n--SpinPolarized=\n--aKProduct=2.0\n--PStress=0\n$o
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button3.VASP-SCF]
Caption=Edit INCAR
$(Edtr) $(CurDir)/INCAR
End

[Button4.VASP-SCF]
Caption=&Execute
vaspx
End

[Button5.VASP-SCF]
Caption=&OUTCAR
$(Edtr) $(CurDir)/OUTCAR
End

[Button6.VASP-SCF]
Caption=&KPOINTS
$(Edtr) $(CurDir)/KPOINTS
End

[Button7.VASP-SCF]
Caption=&POSCAR
$(Edtr) $(CurDir)/POSCAR
End

[Button9.VASP-SCF]
Caption=&VESTA
$(RietanDir)/VESTA/VESTA
End

[Button10.VASP-SCF]
Caption=Mk INCAR
set opt=--Action=MakeINCAR\n--Function=scf\n--UseConventionalCell=No\n--Precision=Keep\n--aKProduct=2.0\n--Functional=PAW_PBE\n--UseDPP=1\n--SpinPolarized=No\n--PStress=0\n$(filename).cif\n$(CurDir)
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button11.VASP-SCF]
Caption=Clear
cd $(CurDir)
rm *.txt
rm *.xml
rm LOCPOT
rm DOSCAR
rm EIGENVAL
rm PCDAT
rm ELFCAR
rm PROCAR
rm OUTCAR
rm IBZKPT
rm XDATCAR
rm OSZICAR
End

[Button12.VASP-SCF]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=SCF
Input BackupDir Choose backup directory
mkdir $(BackupDir)
WaitForProcess
cp DOSCAR $(BackupDir)
cp EIGENVAL $(BackupDir)
cp INCAR $(BackupDir)
cp KPOINTS $(BackupDir)
cp OUTCAR $(BackupDir)
cp POSCAR $(BackupDir)
cp POTCAR $(BackupDir)
cp IBZKPT $(BackupDir)
cp *.klist $(BackupDir)
cp *.txt $(BackupDir)
cp *.xml $(BackupDir)
cp CHG* $(BackupDir)
cp WAV* $(BackupDir)
End

[Button13.VASP-SCF]
Caption=p4vasp
set P4VASP_HOME=$(HOME)/p4vasp
set SITE_PACKAGES=$(P4VASP)/python_packages
set INCLUDEDIR=$(P4VASP)/include
set LIBDIR=$(P4VASP)/lib
set BINDIR=$(P4VASP)
python $(HOME)/p4vasp/p4v.py
End

[Button14.VASP-SCF]
Caption=VASP&Plot
$(VASPPlot)
End

[Button15.VASP-SCF]
Caption=XCrySDen
xcrysden
End

[DBLClick.VASP-Band]
$(Explorer) $(VASP)
End

[DragDrop.VASP-Band]
End

[Button1.VASP-Band]
Caption=&Set
goto [Button1.VASP-SCF]
End

[Button2.VASP-Band]
Caption=Modfy Files
set opt=--Action=ModifyFiles\n--Function=band\n--Precision=Keep\n--GammaOnly=0\n--nKPoint=11\n--KPoints=File\n$o
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button3.VASP-Band]
Caption=Edit INCAR
$(Edtr) $(CurDir)/INCAR
End

[Button4.VASP-Band]
Caption=&Execute
vaspx
End

[Button5.VASP-Band]
Caption=&OUTCAR
$(Edtr) $(CurDir)/OUTCAR
End

[Button6.VASP-Band]
Caption=&KPOINTS
$(Edtr) $(CurDir)/KPOINTS
End

[Button9.VASP-Band]
Caption=Mk Struct
GetOpenFileName "CIF_files(*.cif)" "" Choose .cif file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//VASP:$(LastDir)
set opt=--DoSGROUP=0\n--UseSameBasisForSameAtom=0\n$(filename).cif\n$(filename).struct
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeStruct $(opt)
End

[Button10.VASP-Band]
Caption=Mk klist by XCrySDen
chdir $(CurDir)
xcrysden --wien_kpath $(filename).struct
End

[Button11.VASP-Band]
Caption=Clear
goto [Button11.VASP-SCF]
End

[Button12.VASP-Band]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=Band
Input BackupDir Choose backup directory
mkdir $(BackupDir)
WaitForProcess
cp DOSCAR $(BackupDir)
cp EIGENVAL $(BackupDir)
cp INCAR $(BackupDir)
cp KPOINTS $(BackupDir)
cp OUTCAR $(BackupDir)
cp POSCAR $(BackupDir)
cp POTCAR $(BackupDir)
cp IBZKPT $(BackupDir)
cp *.xml $(BackupDir)
cp *.klist $(BackupDir)
cp *.txt $(BackupDir)
End

[Button13.VASP-Band]
Caption=p4vasp
goto [Button13.VASP-SCF]
End

[Button14.VASP-Band]
Caption=VASP&Plot
goto [Button14.VASP-SCF]
End

[Button15.VASP-Band]
Caption=XCrySDen
goto [Button15.VASP-SCF]
End

[DBLClick.VASP-DOS]
$(Explorer) $(VASP)
End

[DragDrop.VASP-DOS]
End

[Button1.VASP-DOS]
Caption=&Set
goto [Button1.VASP-SCF]
End

[Button2.VASP-DOS]
Caption=Modfy Files
set opt=--Action=ModifyFiles\n--Function=dos\n--Precision=Keep\n--aKProduct=2.0\n--MinEnergy=-5.0\n--MaxEnergy=5.0\n--nMesh=1000\n$o
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button3.VASP-DOS]
Caption=Edit INCAR
$(Edtr) $(CurDir)/INCAR
End

[Button4.VASP-DOS]
Caption=&Execute
vaspx
End

[Button5.VASP-DOS]
Caption=&OUTCAR
$(Edtr) $(CurDir)/OUTCAR
End

[Button6.VASP-DOS]
Caption=&KPOINTS
$(Edtr) $(CurDir)/KPOINTS
End

[Button7.VASP-DOS]
Caption=Chk R&WIGS
set opt=--Action=CheckRWIGS $o
rem Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button8.VASP-DOS]
Caption=cp SCF
cp SCF/{WAVE*,CHG} .
End

[Button10.VASP-DOS]
Caption=Mk DOS CSV
set opt=--Action=MakeDOSCSV\n--Width=0.03\n--IgnoreZero=0\n$o\n$(fdrive)$(fdir)DOS-up.csv\n$(fdrive)$(fdir)DOS-dn.csv
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button11.VASP-DOS]
Caption=Clear
goto [Button11.VASP-SCF]
End

[Button12.VASP-DOS]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=DOS
Input BackupDir Choose backup directory
mkdir $(BackupDir)
WaitForProcess
cp DOSCAR $(BackupDir)
cp EIGENVAL $(BackupDir)
cp INCAR $(BackupDir)
cp KPOINTS $(BackupDir)
cp OUTCAR $(BackupDir)
cp POSCAR $(BackupDir)
cp POTCAR $(BackupDir)
cp IBZKPT $(BackupDir)
cp *.klist $(BackupDir)
cp *.txt $(BackupDir)
cp *.xml $(BackupDir)
End

[Button13.VASP-DOS]
Caption=p4vasp
goto [Button13.VASP-SCF]
End

[Button14.VASP-DOS]
Caption=VASP&Plot
goto [Button14.VASP-SCF]
End

[Button15.VASP-DOS]
Caption=XCrySDen
goto [Button15.VASP-SCF]
End

[DBLClick.VASP-eDensity]
$(Explorer) $(VASP)
End

[DragDrop.VASP-eDensity]
End

[Button1.VASP-eDensity]
Caption=&Set
goto [Button1.VASP-SCF]
End

[Button2.VASP-eDensity]
Caption=Modfy Files
set opt=--Action=ModifyFiles\n--Function=eDensity\n--Precision=Keep\n--aKProduct=2.0\n--AllSeparated=1\n--MinEnergy=-5.0\n--MaxEnergy=5.0\n$o
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button3.VASP-eDensity]
Caption=Edit INCAR
goto [Button3.VASP-SCF]
End

[Button4.VASP-eDensity]
Caption=Execute
goto [Button4.VASP-SCF]
End

[Button5.VASP-eDensity]
Caption=OUTCAR
goto [Button5.VASP-SCF]
End

[Button6.VASP-eDensity]
Caption=KPOINTS
goto [Button6.VASP-SCF]
End

[Button10.VASP-eDensity]
Caption=Add .vasp
set opt=--Action=ChangeDensityFileNames\n--EnergyRange=3.0\n--RemoveExtention=0\n$(fdrive)$(fdir)
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button12.VASP-eDensity]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=eDensity
Input BackupDir Choose backup directory
mkdir $(BackupDir)
WaitForProcess
mv ELFCAR ELFCAR.vasp
WaitForProcess
mv LOCPOT LOCPOT.vasp
WaitForProcess
mv PARCHG* $(BackupDir)
mv *.vasp $(BackupDir)
cp DOSCAR $(BackupDir)
cp EIGENVAL $(BackupDir)
cp INCAR $(BackupDir)
cp KPOINTS $(BackupDir)
cp OUTCAR $(BackupDir)
cp POSCAR $(BackupDir)
cp POTCAR $(BackupDir)
cp IBZKPT $(BackupDir)
cp *.klist $(BackupDir)
cp *.txt $(BackupDir)
cp *.xml $(BackupDir)
End

[DBLClick.VASP-VCRelax]
$(Explorer) $(VASP)
End

[DragDrop.VASP-VCRelax]
End

[Button1.VASP-VCRelax]
Caption=&Set
goto [Button1.VASP-SCF]
End

[Button2.VASP-VCRelax]
Caption=Modfy Files
set opt=--Action=ModifyFiles\n--Function=vc-relax\n--SpinPolarized=No\n--Precision=Normal\n--aKProduct=2.0\n--KeepSymmetry=0\n--PStress=0\n$o
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button3.VASP-VCRelax]
Caption=Edit INCAR
$(Edtr) $(CurDir)/INCAR
End

[Button4.VASP-VCRelax]
Caption=&Execute
vaspx
End

[Button5.VASP-VCRelax]
Caption=&OUTCAR
$(Edtr) $(CurDir)/OUTCAR
End

[Button6.VASP-VCRelax]
Caption=&KPOINTS
$(Edtr) $(CurDir)/KPOINTS
End

[Button7.VASP-VCRelax]
Caption=&Update
chdir $(CurDir)
Copy POSCAR POSCAR.prev
Copy CONTCAR POSCAR
End

[Button8.VASP-VCRelax]
Caption=&POSCAR
$(Edtr) $(CurDir)/POSCAR
End

[Button9.VASP-VCRelax]
Caption=&CONTCAR
$(Edtr) $(CurDir)/CONTCAR
End

[Button10.VASP-VCRelax]
Caption=&VESTA
$(RietanDir)/VESTA/VESTA
End

[Button12.VASP-VCRelax]
Caption=Mk Backup
cd $(CurDir)
set BackupDir=VCRelax
Input BackupDir Choose backup directory
mkdir $(BackupDir)
WaitForProcess
cp CONTCAR $(BackupDir)
cp *.cif $(BackupDir)
cp *.xsf $(BackupDir)
cp DOSCAR $(BackupDir)
cp EIGENVAL $(BackupDir)
cp INCAR $(BackupDir)
cp KPOINTS $(BackupDir)
cp OUTCAR $(BackupDir)
cp POSCAR $(BackupDir)
cp POTCAR $(BackupDir)
cp IBZKPT $(BackupDir)
cp *.klist $(BackupDir)
cp *.txt $(BackupDir)
cp *.xml $(BackupDir)
End

[Button13.VASP-VCRelax]
Caption=p4vasp
goto [Button13.VASP-SCF]
End

[Button14.VASP-VCRelax]
Caption=VASP&Plot
goto [Button14.VASP-SCF]
End

[Button15.VASP-VCRelax]
Caption=XCrySDen
goto [Button15.VASP-SCF]
End

[DBLClick.VASP-CIF]
$(Explorer) $(VASP)
End

[DragDrop.VASP-CIF]
End

[Button1.VASP-CIF]
Caption=&Set
GetOpenFileName "InputFile(INCAR)" "" Choose *CAR file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//VASP:$(LastDir)
End

[Button4.VASP-CIF]
Caption=Make &CIF
perl $(TkPerlDir)/VASP/VASP.pl --Action=ConvCONTCARFiles .
End

[Button5.VASP-CIF]
Caption=Make &XSF
perl $(TkPerlDir)/VASP/VASP.pl --Action=MakeRelaxXSFFile --kMagnetization=0.8 --ArrowColor=255:0:0 --ArrowRadius=0.2 .
End

[Button6.VASP-CIF]
Caption=Chk &UC var
perl $(TkPerlDir)/VASP/VASP.pl --Action=CheckUnitcellVariation
End

[Button7.VASP]
Caption=&POSCAR
$(Edtr) $(CurDir)/POSCAR
End

[Button8.VASP]
Caption=&POTCAR
$(Edtr) $(CurDir)/POTCAR
End

[Button9.VASP]
Caption=&KPOINTS
$(Edtr) $(CurDir)/KPOINTS
End

[Button10.VASP]
Caption=C&ONTCAR
$(Edtr) $(CurDir)/CONTCAR
End

[DBLClick.VASP-Utils]
$(Explorer) $(VASP)
End

[DragDrop.VASP-Utils]
End

[Button1.VASP-Utils]
Caption=&Set
goto [Button1.VASP-SCF]
End

[Button2.VASP-Utils]
Caption=cp DoVASP.sh
cp $(TkPerlDir)/VASP/DoVASP.sh $(CurDir)
End

[Button3.VASP-Utils]
Caption=Ed DoVASP.sh
$(Edtr) $(CurDir)/DoVASP.sh
End

[Button4.VASP-Utils]
Caption=Mk CIF
chdir $(CurDir)
set opt=--Action=MakeCIF\n$(CurDir)\n$(CurDir)$(LastDir).cif
Input opt Modify VASP.pl option
perl $(TkPerlDir)/VASP/VASP.pl $(opt)
End

[Button5.VASP-Utils]
Caption=Make CIF/RDF
chdir $(CurDir)
set opt=--DBDir=$(HOME)/bin/rietan\n--CalcRDF=0\n--CoordinationNumber=4\n$(filename)
Input opt Change MXDFileConv option
$(MXDFileConv) --Action=VASPConvCONTCAR $(opt)
End

[Button6.VASP-Utils]
Caption=Make XSF
chdir $(CurDir)
set opt=--DBDir=$(HOME)/bin/rietan\n$(CurDir)/OUTCAR
Input opt Change MXDFileConv option
$(MXDFileConv) --Action=VASPMakeXSF $(opt)
rem WaitProcess
rem xcrysden --axsf $(LastDir).xsf
End

[Button7.VASP-Utils]
Caption=&Stop ion
echo LSTOP = .TRUE. > $(fdrive)$(fdir)STOPCAR
End

[Button8.VASP-Utils]
Caption=Stop &ele
echo LABORT = .TRUE. > $(fdrive)$(fdir)STOPCAR
End

[Button10.VASP-Utils]
Caption=&VESTA
$(RietanDir)/VESTA/VESTA
End

[Button13.VASP-Utils]
Caption=p4vasp
goto [Button13.VASP-SCF]
End

[Button14.VASP-Utils]
Caption=VASP&Plot
goto [Button14.VASP-SCF]
End

[Button15.VASP-Utils]
Caption=XCrySDen
goto [Button15.VASP-SCF]
End

[DBLClick.TCAD]
End

[DragDrop.TCAD]
End

[Button1.TCAD]
Caption=sedit
$(SILVACODir)/bin/sedit
End

[Button2.TCAD]
Caption=DevEdit
$(SILVACODir)/bin/devedit
End

[Button3.TCAD]
Caption=deckbuild
$(SILVACODir)/bin/deckbuild
End

[Button4.TCAD]
Caption=ATLAS
$(SILVACODir)/bin/atlas
End

[Button5.TCAD]
Caption=TonyPlot
$(SILVACODir)/bin/tonyplot
End

[Button6.TCAD]
Caption=GhostPrint
$(SILVACODir)/bin/ghostprint
End

[Button7.TCAD]
Caption=FastDevEdit
$(SILVACODir)/bin/fastdevedit
End

[Button8.TCAD]
Caption=sman
$(SILVACODir)/bin/sman
End


[Button14.TCAD]
Caption=DevEdit3D*
$(SILVACODir)/bin/devedit3d
End

[Button15.TCAD]
Caption=TonyPlot3D*
$(SILVACODir)/bin/tonyplot3d
End


[DBLClick.CASTEP]
End

[DragDrop.CASTEP]
End

[Button1.CASTEP]
Caption=&Set
GetOpenFileName "*.xsd" "" Choose .xsd file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//CASTEP:$(LastDir)
End

[Button2.CASTEP]
Caption=Copy Input Files
GetOpenFileName "*.cell" "" Choose Source dir
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set Prefix=$(fbody)
set SourceDir=$(fdrive)$(fdir)
GetSaveFileName "*" "" Choose Target Dir
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
set TargetDir=$(CurDir)
set fbody=$(Prefix)
chdir $(CurDir)
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//CASTEP:$(LastDir)
set opt=--Action=CopyInputFiles\n--Prefix=$(Prefix)\n--SourceDir="$(SourceDir)"\n--TargetDir=$(TargetDir)
Input opt Modify CASTEP.pl option
perl $(TkPerlDir)/CASTEP/CASTEP.pl $(opt)
End

[Button3.CASTEP]
Caption=Edit .car
$(Edtr) $(filename).car
End

[Button4.CASTEP]
Caption=Execute
set opt=-np 2 $(fbody)
Input opt Modify RunCASTEP.sh option
RunCASTEP.sh $(opt)
End

[Button5.CASTEP]
Caption=Edit .castep
$(Edtr) $(filename).castep
End

[Button13.CASTEP]
Caption=*Conv Output
chdir $(fdrive)$(fdir)
rem set opt=--CalcRDF=0 --nOutputInterval=1 --nLastStep=-1 --iAvrFirstStep=-1 $(filename).out
set opt=$(filename).castep
Input opt MXDFileConv?IvV???
cmd /K $(MXDFileConv) --Action=CASTEPConvOutput $(opt)
End

[Button14.CASTEP]
Caption=*Update
chdir $(fdrive)$(fdir)
set opt=--DBDir=$(HOME)/bin/rietan\n$(filename).castep
$(MXDFileConv) --Action=CASTEPConvOutput $(opt)
WaitProcess
CopyIfExist $(filename).car $(filename).car.prev
Copy $(filename).car.new $(filename).car
End

[DBLClick.DVXa]
$(Explorer) $(DVXaDir)
End

[DragDrop.DVXa]
End

[Button1.DVXa]
Caption=&Set
GetOpenFileName "F05;F01" "" Choose F01F05 files
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir);
AddPath $(BinDir)
AddPath $(DVXaDir)\exec
Input Spin n:Non-Spin-Polarized  s:Spin-Polarized???
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//DVXa:$(LastDir)
End

[Button2.DVXa]
Caption=F0&5
$(edtr) $(fdrive)$(fdir)F05
End

[Button3.DVXa]
Caption=F0&3
$(edtr) $(fdrive)$(fdir)F03
End

[Button4.DVXa]
Caption=*Execute
chdir $(fdrive)$(fdir)
$(DVXaDir)\exec\ExecDVXa.bat spin.exe
End

[Button5.DVXa]
Caption=*LevelPlt
chdir $(fdrive)$(fdir)
$(DVXaDir)\exec\ExecDVXa.bat lvlshm.exe
WaitProcess
$(DVXaDir)\exec\lvlplt.exe
End

[Button6.DVXa]
Caption=*Update
chdir $(fdrive)$(fdir)
copy $(fdrive)$(fdir)\f17 $(fdrive)$(fdir)\f27
copy $(fdrive)$(fdir)\f26 $(fdrive)$(fdir)\f05
End

[Button7.DVXa]
Caption=*SCF DVXa&5.bat
$(DVXaDir)\exec\DVXa5.bat
End

[Button8.DVXa]
Caption=*DOSPlt
chdir $(fdrive)$(fdir)
$(DVXaDir)\exec\ExecDVXa.bat dos.exe
WaitProcess
$(DVXaDir)\exec\dosplt.exe
End

[Button9.DVXa]
Caption=*CalcDVAtom
cmd /K perl $(DVXaDir)\exec\CalcDVAtom.pl
End

[Button10.DVXa]
Caption=F&25
$(Edtr) $(fdrive)$(fdir)F25
End

[Button11.DVXa]
Caption=F0&8
$(Edtr) $(fdrive)$(fdir)F08
End

[Button12.DVXa]
Caption=F0&1
$(edtr) $(fdrive)$(fdir)F01
End

[Button13.DVXa]
Caption=*DVView
$(TkPlotDir)/GPGLView
End

[Button14.DVXa]
Caption=*NanoView
$(RootDir)\NanoView2004\Release\NanoView2004.exe
End

[Button15.DVXa]
Caption=*MakeF05
chdir $(fdrive)$(fdir)
copy $(DVXaDir)\nonrel nonrel
copy $(DVXaDir)\radii radii
copy $(DVXaDir)\blank f27
set opt=--DBDir=$(HOME)/bin/rietan\n--Spin=$(Spin)\n--Madelung=1\n$(fdrive)$(fdir)\F01
Input opt Modify MXDFileConv.exe option
$(MXDFileConv) --Action=DVXaF01Conv $(opt)
$(DVXaDir)\exec\makef05.exe
WaitProcess
rem $(DVXaDir)\exec\makec04.exe
rem WaitProcess
$(DVXaDir)\exec\maked04.exe
WaitProcess
$(DVXaDir)\exec\makel04.exe
End


[DBLClick.Rietan2000]
$(Explorer) $(RietanDir)
End

[DragDrop.Rietan2000]
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
End

[Button1.Rietan2000]
Caption=&Set
GetOpenFileName "*.ins" "" Choose .ins file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
AddPath $(RietanDir)
SetTitle $(HOSTNAME)//Riet:$(fbody)
End

[Button2.Rietan2000]
Caption=&Ins
$(Edtr) $(filename).ins
End

[Button3.Rietan2000]
Caption=&lst
$(Edtr) $(filename).lst
End

[Button4.Rietan2000]
Caption=&Execute
copy $(filename).ins $(filename).ins.prev
GetFileName $(filename) prevfilename
ShowMessage obNAbv?$(prevfilename).ins.prev ???
chdir $(CurDir)
set SAMPLE=$(fbody)
set RIETAN=$(RietanDir)/bin/
$(RietanDir)/bin/exriet $(fbody)
End

[Button5.Rietan2000]
Caption=&Graph
$(RietPlot) $(filname).pat
End

[Button6.Rietan2000]
Caption=&CIF
Message $(filename).ins: Did you calculate by setting NPRINT = 0 ?
$(RietanDir)/bin/lst2cif $(filename)
End

[Button7.Rietan2000]
Caption=
End

[Button8.Rietan2000]
Caption=&VICSII
$(RietanDir)/VICS-II/VICS-II  $(filename).ins
End

[Button9.Rietan2000]
Caption=&VICSII(noINS)
$(RietanDir)/VICS-II/VICS-II
End

[Button14.Rietan2000]
Caption=&RietPlot
$(RietPlot)
End


[DBLClick.MXD]
$(Explorer) $(MXDDir)
End

[DragDrop.MXD]
End

[Button1.MXD]
Caption=&Set
GetOpenFileName "*.f05" "" Choose .f05 file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
AddPath $(MXDDir)\exec
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//MXD:$(LastDir)
End

[Button2.MXD]
Caption=f0&5
$(Edtr) $(filename).f05
End

[Button3.MXD]
Caption=f0&7
$(Edtr) $(filename).f07
End

[Button4.MXD]
Caption=*Exec MXDOrto
chdir $(fdrive)$(fdir)
copy $(filename).f05 FILE05.DAT
copy $(filename).f07 FILE07.DAT
rem copy $(filename).f10 FILE10.DAT
cmd /C "$(MXDOrto) | $(TEE) $(filename).out"
End

[Button5.MXD]
Caption=*Exec MXDTricl
chdir $(fdrive)$(fdir)
copy $(filename).f05 FILE05.DAT
copy $(filename).f07 FILE07.DAT
rem copy $(filename).f10 FILE10.DAT
cmd /K "$(MXDTricl) | $(TEE) $(filename).out"
End

[Button6.MXD]
Caption=&Update
copy FILE06.DAT $(filename).f06
copy FILE07.DAT $(filename).f07
copy FILE08.DAT $(filename).f08
copy FILE09p.DAT $(filename).f9p
copy FILE09v.DAT $(filename).f9v
End

[Button7.MXD]
Caption=f0&6
$(Edtr) $(filename).f06
End

[Button8.MXD]
Caption=f09&p
$(Edtr) $(filename).f9p
End

[Button9.MXD]
Caption=f09&v
$(Edtr) $(filename).f9v
End

[Button10.MXD]
Caption=*Make XSF/CIF
chdir $(fdrive)$(fdir)
copy FILE06.DAT $(filename).f06
copy FILE07.DAT $(filename).f07
copy FILE08.DAT $(filename).f08
copy FILE09p.DAT $(filename).f9p
copy FILE09v.DAT $(filename).f9v
set opt=--DBDir=$(HOME)/bin/rietan\n--CalcRDF=0\n--nOutputInterval=50\n--nLastStep=-1\n--iAvrFirstStep=-1\n--iAvrLastStep=-1\n$(filename)
Input opt Modify MXDFileConv.exe option
$(MXDFileConv) --Action=ConvF09p $(opt)
End

[Button11.MXD]
Caption=*Make History
set conv=$(MXDDir)\exec\MXDFileConv.exe
del $(filename)-History.csv
del $(filename)-History2.csv
set opt=--DBDir=$(HOME)/bin/rietan\n$(filename).f06
Input opt Modify MXDFileConv.exe option
$(MXDFileConv) --Action=AddHistoryCSV $(opt)
End

[Button13.MXD]
Caption=&XSF
$(Edtr) $(filename).xsf
End

[Button14.MXD]
Caption=Final &CIF
$(Edtr) $(filename)-final.cif
End

[Button15.MXD]
Caption=*NanoView
$(RootDir)\q\\NanoView2004\Release\NanoView2004.exe
End

[DBLClick.LD]
$(Explorer) $(LDDir)
End

[DragDrop.LD]
End

[Button1.LD]
Caption=&Set
GetOpenDOSFileName "*.f07" "" f07t@C???
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
chdir $(CurDir)
AddPath $(LDDir)\exec
GetLastDirectory $(CurDir) LastDir
SetTitle $(HOSTNAME)//LD:$(LastDir)
End

[Button2.LD]
Caption=f0&7
$(Edtr) $(filename).f07
End

[Button3.LD]
Caption=f0&2
$(Edtr) $(filename).f02
End

[Button4.LD]
Caption=*Energy
cmd /K "$(LDDir)\exec\Energy.exe < $(filename).dat | $(TEE) $(filename).out"
rem $(LDDir)\Energy.bat $(filename)
End

[Button5.LD]
Caption=*Permit
cmd /K "$(LDDir)\exec\Permit.exe < $(filename).dat | $(TEE) $(filename).out"
rem $(LDDir)\Permit.bat $(filename)
End

[Button6.LD]
Caption=*WMin
cmd /K "$(LDDir)\exec\WMin.exe < $(filename).dat | $(TEE) $(filename).out"
rem $(LDDir)\WMin.bat $(filename)
End

[Button7.LD]
Caption=*xLSQ
cmd /K "$(LDDir)\exec\xLSQ.exe < $(filename).dat | $(TEE) $(filename).out"
rem $(LDDir)\xLSQ.bat $(filename)
End

[Button8.LD]
Caption=*Phonon
chdir $(fdrive)$(fdir)
cmd /K "$(LDDir)\exec\Phonon.exe < $(filename).dat | $(TEE) $(filename).out"
rem $(LDDir)\Phonon.bat $(filename)
End

[Button10.LD]
Caption=&out
$(Edtr) $(filename).out
End

[Button11.LD]
Caption=f0&1
$(Edtr) $(filename).f01
End

[Button12.LD]
Caption=f0&4
$(Edtr) $(filename).f01
End

[Button13.LD]
Caption=f0&5
$(Edtr) $(filename).dat
End

[Button14.LD]
Caption=f0&8
$(Edtr) $(filename).f08
End

[Button15.LD]
Caption=f0&9
$(Edtr) $(filename).f09
End

[DBLClick.WIEN2k-Misc]
End

[DragDrop.WIEN2k-Misc]
End

[Button1.WIEN2k-Misc]
Caption=Bkup struct test
cd $(CurDir)
set opt=--Action=BackupStruct\n$(filename).struct\n$(filename).struct.back
Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl $(opt)
End

[DBLClick.CIF]
End

[DragDrop.CIF]
End

[Button1.CIF]
Caption=Show &Inf
GetOpenFileName "*.cif" "" CIFファイルを指定してください
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
GetLastDirectory $(CurDir) LastDir
SetTitle CIF:$(LastDir)
set opt=--ShowAsymmetricUnit=0\n--ShowAllAtoms=0\n$(filename).cif\n| $(TEE) $(filename).inf.out
Input opt MXDFileConvのオプションを入力してください
$(MXDFileConv) --Action=ShowCIFInf $(opt)
End

[Button2.CIF]
Caption=&Conv to CIF
GetOpenFileName "*" "" Choose STR/PDB file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
GetLastDirectory $(CurDir) LastDir
SetTitle CIF:$(LastDir)
set opt=$(TkPerlDir)/CIF/CIF.pl\n--Action=Conv2CIF\n$o
Input opt Modify CIF.pl option
perl $(opt)
End
set opt=--Action=CalRDF\n--CalcRDF=1\n--MaximumDistance=5.0\n--nMesh=201\n--CoordinationNumber=4\n$o
Input opt MXDFileConvのオプションを入力してください
$(MXDFileConv) $(opt)
End

[Button3.CIF]
Caption=*&RDF
GetOpenFileName "*.cif" "" Choose CIF file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
GetLastDirectory $(CurDir) LastDir
SetTitle CIF:$(LastDir)
set opt=--Action=CalRDF\n--CalcRDF=1\n--MaximumDistance=5.0\n--nMesh=201\n--CoordinationNumber=4\n$o
Input opt Modify MXDFileConv option
$(MXDFileConv) $(opt)
End

[Button4.CIF]
Caption=CIF by &sgroup
set SGROUP=$(WIEN2kDir)\sgroup.exe
GetOpenFileName "*.cif" "" Choose CIF file
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
GetLastDirectory $(CurDir) LastDir
SetTitle SGROUP:$(LastDir)
set opt=$(filename).cif $(filename).struct
rem Input opt Modify WIEN2k.pl option
perl $(TkPerlDir)/WIEN2k/WIEN2k.pl --Action=MakeSymmetrizedStruct $(opt)
End

[DBLClick.CSV]
End

[DragDrop.CSV]
End

[Button1.CSV]
Caption=Convolution
GetOpenFileName "*.csv" "" CSVファイルを指定してください
GetDrive     $o fdrive
GetDirectory $o fdir
GetFileBody  $o fbody
set filename=$(fdrive)$(fdir)$(fbody)
set CurDir=$(fdrive)$(fdir)
GetLastDirectory $(CurDir) LastDir
SetTitle CIF:$(LastDir)

set opt=--Action=Convolute\n--Width=0.1\n--IgnoreZeroValue=0\n$(filename).csv\n$(filename)-Convoluted.csv
Input opt CSV.plのオプションを入力してください
perl $(PerlDir)/CSV/CSV.pl $(opt)
End