===========================================================
.___ __ __
_________________ __ __ __| _/|__|/ |_
/ ___\_` __ \__ \ | | \/ __ | | \\_ __\
/ /_/ > | \// __ \| | / /_/ | | || |
\___ /|__| (____ /____/\____ | |__||__|
/_____/ \/ \/
grep rough audit - static analysis tool
v2.8 written by @Wireghoul
=================================[justanotherhacker.com]===
xcrysden-1.6.2/external/src/Makefile-102- $(MAKE); $(MAKE) install); \
xcrysden-1.6.2/external/src/Makefile:103: (cd ../lib; togl=`ls libTogl$(TOGL_VER).*`; if test x$$togl = x; then ln -sf Togl$(TOGL_VER)/libTogl$(TOGL_VER).* .; fi); \
xcrysden-1.6.2/external/src/Makefile-104- fi
##############################################
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden-382-
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden:383:WriteFile $system(SCRDIR)/xc_struc.$system(PID) $xsfStructure w
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden:384:xc_openstr xcr $system(SCRDIR)/xc_struc.$system(PID) .mesa PL
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden-385-UpdateWMTitle ZnS_molsurf.xcrysden
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden:386:set working_XSF_file $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/examples/Scripting/ZnS_molsurf.xcrysden-387-Get_sInfoArray
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-60- readlink_f() {
xcrysden-1.6.2/scripts/pwi2xsf.sh:61: file=`ls -l "$1" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwi2xsf.sh-62- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwi2xsf.sh:63: file=`ls -l "$file" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwi2xsf.sh-64- done
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-74-pathname() {
xcrysden-1.6.2/scripts/pwi2xsf.sh:75: file=`which "$1"`
xcrysden-1.6.2/scripts/pwi2xsf.sh-76- if test $? -gt 0; then
xcrysden-1.6.2/scripts/pwi2xsf.sh:77: file=`type "$1"`
xcrysden-1.6.2/scripts/pwi2xsf.sh-78- if test $? -gt 0; then
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-81- else
xcrysden-1.6.2/scripts/pwi2xsf.sh:82: file=`echo $file | awk 'BEGIN {FS="is "} {print $NF}'`
xcrysden-1.6.2/scripts/pwi2xsf.sh-83- fi
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-89-pathdir() {
xcrysden-1.6.2/scripts/pwi2xsf.sh:90: file=`pathname "$1"`
xcrysden-1.6.2/scripts/pwi2xsf.sh-91-
xcrysden-1.6.2/scripts/pwi2xsf.sh-92- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwi2xsf.sh:93: file=`readlink_f "$file"`
xcrysden-1.6.2/scripts/pwi2xsf.sh-94- done
xcrysden-1.6.2/scripts/pwi2xsf.sh-95-
xcrysden-1.6.2/scripts/pwi2xsf.sh:96: dir=`dirname "$file"`
xcrysden-1.6.2/scripts/pwi2xsf.sh-97- ( cd $dir; pwd )
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-101- # XCRYSDEN_TOPDIR does not exists, guess it from the process
xcrysden-1.6.2/scripts/pwi2xsf.sh:102: script_dir=`pathdir $0`
xcrysden-1.6.2/scripts/pwi2xsf.sh:103: export XCRYSDEN_TOPDIR=`(cd $script_dir/..; pwd)`
xcrysden-1.6.2/scripts/pwi2xsf.sh-104-fi
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-177-#
xcrysden-1.6.2/scripts/pwi2xsf.sh:178:new_format1=`grep 'ATOMIC_POSITIONS' $1`
xcrysden-1.6.2/scripts/pwi2xsf.sh:179:new_format2=`grep -i '&system' $1`
xcrysden-1.6.2/scripts/pwi2xsf.sh-180-
##############################################
xcrysden-1.6.2/scripts/pwi2xsf.sh-185- # check if ATOMIC_POSITIONS are specified in crystal_sg units
xcrysden-1.6.2/scripts/pwi2xsf.sh:186: sg=`cat $1 | grep ATOMIC_POSITIONS | grep -i crystal_sg`
xcrysden-1.6.2/scripts/pwi2xsf.sh-187-
##############################################
xcrysden-1.6.2/scripts/orca2xsf.sh-55-coor_str='^CARTESIAN COORDINATES \(ANGSTRO'
xcrysden-1.6.2/scripts/orca2xsf.sh:56:forces_exists=`egrep -a "$forc_str" $input`
xcrysden-1.6.2/scripts/orca2xsf.sh:57:coord_exists=`egrep -a "$coor_str" $input`
xcrysden-1.6.2/scripts/orca2xsf.sh-58-
##############################################
xcrysden-1.6.2/scripts/orca2xsf.sh-60-
xcrysden-1.6.2/scripts/orca2xsf.sh:61: ncoord=`egrep -a "$coor_str" $input | nl | tail -1 | awk '{print $1}'`
xcrysden-1.6.2/scripts/orca2xsf.sh-62-
##############################################
xcrysden-1.6.2/scripts/orca2xsf.sh-130-
xcrysden-1.6.2/scripts/orca2xsf.sh:131: ncoord=`egrep -a "$coor_str" $input | nl | tail -1 | awk '{print $1}'`
xcrysden-1.6.2/scripts/orca2xsf.sh-132-
##############################################
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-116- pwNucleiCharges $1 pw.$$
xcrysden-1.6.2/scripts/pwo2xsf_old.sh:117: for i in `ForLoop 1 $#`
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-118- do
##############################################
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-255- # if "pw-output-file" is glob expresion -> must merge all outputs
xcrysden-1.6.2/scripts/pwo2xsf_old.sh:256: for i in `ForLoop 2 $#`
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-257- do
##############################################
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-263-
xcrysden-1.6.2/scripts/pwo2xsf_old.sh:264: nstep=`egrep "Final estimate of positions|Search of equilibrium positions|Entering Dynamics;" $inp | wc | awk '{print $1}'`
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-265- # add also initial coordinates
xcrysden-1.6.2/scripts/pwo2xsf_old.sh:266: nstep=`expr $nstep + 1`
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-267-
##############################################
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-424- # sequential digit from the last "PRIMCOORD id" record.
xcrysden-1.6.2/scripts/pwo2xsf_old.sh:425: nsteps=`grep PRIMCOORD pwo2xsf.xsf_out | tail -1 | awk '{print $2}'`
xcrysden-1.6.2/scripts/pwo2xsf_old.sh-426- echo " ANIMSTEPS $nsteps" > pwo2xsf.xsf1
##############################################
xcrysden-1.6.2/scripts/g98toxsf.sh-97-
xcrysden-1.6.2/scripts/g98toxsf.sh:98:forces_exists=`egrep 'Forces \(Hartrees\/Bohr\)' $input`
xcrysden-1.6.2/scripts/g98toxsf.sh:99:input_exists=`grep ' Input orientation:' $input`
xcrysden-1.6.2/scripts/g98toxsf.sh:100:standard_exists=`grep ' Standard orientation:' $input`
xcrysden-1.6.2/scripts/g98toxsf.sh:101:Zmatrix_exist=`grep ' Z-Matrix orientation:' $input`
xcrysden-1.6.2/scripts/g98toxsf.sh-102-
##############################################
xcrysden-1.6.2/scripts/g98toxsf.sh-241- # this is common to all !!!
xcrysden-1.6.2/scripts/g98toxsf.sh:242: nstep=`grep ATOMS g98toxsf.$$ | wc | awk '{print $1}'`
xcrysden-1.6.2/scripts/g98toxsf.sh-243- if [ $nstep -gt 1 ]; then
##############################################
xcrysden-1.6.2/scripts/xc_cleanscratch-29-"
xcrysden-1.6.2/scripts/xc_cleanscratch:30: files=`ls $XCRYSDEN_SCRATCH/* 2> /dev/null`
xcrysden-1.6.2/scripts/xc_cleanscratch-31- if [ "$files" = "" ]; then
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-30- readlink_f() {
xcrysden-1.6.2/scripts/pwGetNC.sh:31: file=`ls -l "$1" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwGetNC.sh-32- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwGetNC.sh:33: file=`ls -l "$file" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwGetNC.sh-34- done
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-44-pathname() {
xcrysden-1.6.2/scripts/pwGetNC.sh:45: file=`which "$1"`
xcrysden-1.6.2/scripts/pwGetNC.sh-46- if test $? -gt 0; then
xcrysden-1.6.2/scripts/pwGetNC.sh:47: file=`type "$1"`
xcrysden-1.6.2/scripts/pwGetNC.sh-48- if test $? -gt 0; then
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-51- else
xcrysden-1.6.2/scripts/pwGetNC.sh:52: file=`echo $file | awk 'BEGIN {FS="is "} {print $NF}'`
xcrysden-1.6.2/scripts/pwGetNC.sh-53- fi
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-59-pathdir() {
xcrysden-1.6.2/scripts/pwGetNC.sh:60: file=`pathname "$1"`
xcrysden-1.6.2/scripts/pwGetNC.sh-61-
xcrysden-1.6.2/scripts/pwGetNC.sh-62- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwGetNC.sh:63: file=`readlink_f "$file"`
xcrysden-1.6.2/scripts/pwGetNC.sh-64- done
xcrysden-1.6.2/scripts/pwGetNC.sh-65-
xcrysden-1.6.2/scripts/pwGetNC.sh:66: dir=`dirname "$file"`
xcrysden-1.6.2/scripts/pwGetNC.sh-67- ( cd $dir; pwd )
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-72- # XCRYSDEN_TOPDIR does not exists, guess it from the process
xcrysden-1.6.2/scripts/pwGetNC.sh:73: scriptdir=`pathdir $0`
xcrysden-1.6.2/scripts/pwGetNC.sh:74: export XCRYSDEN_TOPDIR=`(cd $scriptdir/..; pwd)`
xcrysden-1.6.2/scripts/pwGetNC.sh-75-fi
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-98-#
xcrysden-1.6.2/scripts/pwGetNC.sh:99:if test { "x`grep '&input' $2`" = "x" } -a { $input -eq 1 } ; then
xcrysden-1.6.2/scripts/pwGetNC.sh-100- pwError "File \"$2\" is not a PW-INPUT file !!!" 1
##############################################
xcrysden-1.6.2/scripts/pwGetNC.sh-105-#
xcrysden-1.6.2/scripts/pwGetNC.sh:106:if test { "x`grep 'Program PWSCF' $2`" = "x" } -a { $input -eq 0 } ; then
xcrysden-1.6.2/scripts/pwGetNC.sh-107- pwError "File \"$2\" is not a PW-OUTPUT file !!!" 1
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-93- # script and exit
xcrysden-1.6.2/scripts/pwo2xsf.sh:94: version=`pwoGetVersion $input`
xcrysden-1.6.2/scripts/pwo2xsf.sh:95: result=`echo "$version < 1.3"|bc -l`
xcrysden-1.6.2/scripts/pwo2xsf.sh-96- if test x"$result" = x1 ; then
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-113-pwoGetIbrav() {
xcrysden-1.6.2/scripts/pwo2xsf.sh:114: echo `egrep "bravais-lattice index +=" $1 | tail -1 | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwo2xsf.sh-115-}
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-118- cp xsf.$$ xsf2.$$
xcrysden-1.6.2/scripts/pwo2xsf.sh:119: nsteps=`grep PRIMCOORD xsf.$$ | wc | awk '{print $1}'`
xcrysden-1.6.2/scripts/pwo2xsf.sh-120- echo "ANIMSTEPS $nsteps" > xsf.$$
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-131-pwoConvVec() {
xcrysden-1.6.2/scripts/pwo2xsf.sh:132: ibrav=`pwoGetIbrav $input`
xcrysden-1.6.2/scripts/pwo2xsf.sh-133-
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-179- # "Final estimate of positions" record
xcrysden-1.6.2/scripts/pwo2xsf.sh:180: if test \( "`grep \"Begin final coordinates\" $input`" = "" \) \
xcrysden-1.6.2/scripts/pwo2xsf.sh:181: -a \( "`grep 'Final estimate of positions' $input`" = "" \) \
xcrysden-1.6.2/scripts/pwo2xsf.sh:182: -a \( "`grep ' bfgs converged in' $input`" = "" \); then
xcrysden-1.6.2/scripts/pwo2xsf.sh-183- echo "ERROR: OPTIMIZED coordinates does not exists"
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-224-
xcrysden-1.6.2/scripts/pwo2xsf.sh:225: nvec=`awk '$1 ~ /CELL_PARAMETERS/ { nvec++; } END { print nvec; }' $input`
xcrysden-1.6.2/scripts/pwo2xsf.sh-226-
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-287- readlink_f() {
xcrysden-1.6.2/scripts/pwo2xsf.sh:288: file=`ls -l "$1" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwo2xsf.sh-289- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwo2xsf.sh:290: file=`ls -l "$file" | awk '{print $NF}'`
xcrysden-1.6.2/scripts/pwo2xsf.sh-291- done
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-301-pathname() {
xcrysden-1.6.2/scripts/pwo2xsf.sh:302: file=`which "$1"`
xcrysden-1.6.2/scripts/pwo2xsf.sh-303- if test $? -gt 0; then
xcrysden-1.6.2/scripts/pwo2xsf.sh:304: file=`type "$1"`
xcrysden-1.6.2/scripts/pwo2xsf.sh-305- if test $? -gt 0; then
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-308- else
xcrysden-1.6.2/scripts/pwo2xsf.sh:309: file=`echo $file | awk 'BEGIN {FS="is "} {print $NF}'`
xcrysden-1.6.2/scripts/pwo2xsf.sh-310- fi
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-316-pathdir() {
xcrysden-1.6.2/scripts/pwo2xsf.sh:317: file=`pathname "$1"`
xcrysden-1.6.2/scripts/pwo2xsf.sh-318-
xcrysden-1.6.2/scripts/pwo2xsf.sh-319- while test -h "$file"; do
xcrysden-1.6.2/scripts/pwo2xsf.sh:320: file=`readlink_f "$file"`
xcrysden-1.6.2/scripts/pwo2xsf.sh-321- done
xcrysden-1.6.2/scripts/pwo2xsf.sh-322-
xcrysden-1.6.2/scripts/pwo2xsf.sh:323: dir=`dirname "$file"`
xcrysden-1.6.2/scripts/pwo2xsf.sh-324- ( cd $dir; pwd )
##############################################
xcrysden-1.6.2/scripts/pwo2xsf.sh-328- # XCRYSDEN_TOPDIR does not exists, guess it from the process
xcrysden-1.6.2/scripts/pwo2xsf.sh:329: scriptdir=`pathdir $0`
xcrysden-1.6.2/scripts/pwo2xsf.sh:330: export XCRYSDEN_TOPDIR=`(cd $scriptdir/..; pwd)`
xcrysden-1.6.2/scripts/pwo2xsf.sh-331-else
##############################################
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh-35- file=$head.$i
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh:36: i=`expr $i + 1`
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh-37- done
##############################################
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh-404- if test -f $HOME/.xcrysden/custom-definitions ; then
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh:405: backup_name=`BackupName $HOME/.xcrysden/custom-definitions`
xcrysden-1.6.2/scripts/xcConfigure_definitions.sh-406- echo "
##############################################
xcrysden-1.6.2/scripts/pwLib_old.sh-32- printf "%d " $i
xcrysden-1.6.2/scripts/pwLib_old.sh:33: i=`expr $i + $incr`
xcrysden-1.6.2/scripts/pwLib_old.sh-34- done
##############################################
xcrysden-1.6.2/scripts/pwLib_old.sh-69-
xcrysden-1.6.2/scripts/pwLib_old.sh:70: if [ "`cat $1 | egrep -i '&input|&system'`" != "" ]; then
xcrysden-1.6.2/scripts/pwLib_old.sh-71- # it is PW-INPUT
##############################################
xcrysden-1.6.2/scripts/pwLib_old.sh-95- do
xcrysden-1.6.2/scripts/pwLib_old.sh:96: i=`echo "$i + 1"|bc`
xcrysden-1.6.2/scripts/pwLib_old.sh-97- echo ""
##############################################
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-46-# ------------------------------------------------------------------------
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh:47:ver=`cat $XCRYSDEN_TOPDIR/version`
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-48-
##############################################
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-85-fi
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh:86:user_shell=`echo $SHELL | awk '{n=split($0,shell,"/"); print shell[n]}'`
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-87-
##############################################
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-144- if [ -f $profile ]; then
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh:145: grep_result=`grep XCRYSDEN_TOPDIR $profile`
xcrysden-1.6.2/scripts/xcConfigure_updateProfile.sh-146- fi
##############################################
xcrysden-1.6.2/xcrysden-28- readlink_f() {
xcrysden-1.6.2/xcrysden:29: file=`ls -l "$1" | awk '{print $NF}'`
xcrysden-1.6.2/xcrysden-30- while test -h "$file"; do
xcrysden-1.6.2/xcrysden:31: file=`ls -l "$file" | awk '{print $NF}'`
xcrysden-1.6.2/xcrysden-32- done
##############################################
xcrysden-1.6.2/xcrysden-39- # seems readlink does not support -f option
xcrysden-1.6.2/xcrysden:40: file=`readlink "$1"`
xcrysden-1.6.2/xcrysden-41- while test -h "$file"; do
xcrysden-1.6.2/xcrysden:42: file=`readlink "$file"`
xcrysden-1.6.2/xcrysden-43- done
##############################################
xcrysden-1.6.2/xcrysden-50-pathname() {
xcrysden-1.6.2/xcrysden:51: file=`which "$1"`
xcrysden-1.6.2/xcrysden-52- if test $? -gt 0; then
xcrysden-1.6.2/xcrysden:53: file=`type "$1"`
xcrysden-1.6.2/xcrysden-54- if test $? -gt 0; then
##############################################
xcrysden-1.6.2/xcrysden-57- else
xcrysden-1.6.2/xcrysden:58: file=`echo $file | awk 'BEGIN {FS="is "} {print $NF}'`
xcrysden-1.6.2/xcrysden-59- fi
##############################################
xcrysden-1.6.2/xcrysden-65-pathdir() {
xcrysden-1.6.2/xcrysden:66: file=`pathname "$1"`
xcrysden-1.6.2/xcrysden-67-
xcrysden-1.6.2/xcrysden-68- while test -h "$file"; do
xcrysden-1.6.2/xcrysden:69: file=`readlink_f "$file"`
xcrysden-1.6.2/xcrysden-70- done
xcrysden-1.6.2/xcrysden-71-
xcrysden-1.6.2/xcrysden:72: dir=`dirname "$file"`
xcrysden-1.6.2/xcrysden-73- ( cd $dir; pwd )
##############################################
xcrysden-1.6.2/xcrysden-88- # XCRYSDEN_TOPDIR does not exists, guess it from the process
xcrysden-1.6.2/xcrysden:89: export XCRYSDEN_TOPDIR=`pathdir "$0"`
xcrysden-1.6.2/xcrysden-90-fi
##############################################
xcrysden-1.6.2/xcrysden-100- if test ! -z "$dir"; then
xcrysden-1.6.2/xcrysden:101: if test `is_writeable "$dir"`; then
xcrysden-1.6.2/xcrysden-102- tmp=$dir
##############################################
xcrysden-1.6.2/xcrysden-115-
xcrysden-1.6.2/xcrysden:116:ver=`cat "$XCRYSDEN_TOPDIR/version"`
xcrysden-1.6.2/xcrysden-117-
##############################################
xcrysden-1.6.2/Tcl/xsf2Open.tcl-49- }
xcrysden-1.6.2/Tcl/xsf2Open.tcl:50: eval {exec $system(BINDIR)/xsf2xsf $filexsf $filexsf.raw} $xcMisc(reduce_to)
xcrysden-1.6.2/Tcl/xsf2Open.tcl-51- set filexsf $filexsf.raw
##############################################
xcrysden-1.6.2/Tcl/xsf2Open.tcl-99-
xcrysden-1.6.2/Tcl/xsf2Open.tcl:100: GetDimGroupXSF periodic(dim) periodic(igroup) $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/xsf2Open.tcl-101- CellMode 1
##############################################
xcrysden-1.6.2/Tcl/check_package.tcl-37- if { $env(TERM) != "dump" } {
xcrysden-1.6.2/Tcl/check_package.tcl:38: set system(term) [auto_execok $env(TERM)]
xcrysden-1.6.2/Tcl/check_package.tcl-39- if { $system(term) != "" } {
##############################################
xcrysden-1.6.2/Tcl/check_package.tcl-60- if { [info exists system(c95_crystal)] } {
xcrysden-1.6.2/Tcl/check_package.tcl:61: set system(c95_integrals) $system(c95_crystal)
xcrysden-1.6.2/Tcl/check_package.tcl-62- }
##############################################
xcrysden-1.6.2/Tcl/check_package.tcl-70-
xcrysden-1.6.2/Tcl/check_package.tcl:71: set system(c95_integrals) [auto_execok $system(c95_integrals)]
xcrysden-1.6.2/Tcl/check_package.tcl-72-
##############################################
xcrysden-1.6.2/Tcl/check_package.tcl-84- set _status [catch {
xcrysden-1.6.2/Tcl/check_package.tcl:85: exec $system(c95_integrals) < xc_inp.$system(PID) >& xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/check_package.tcl-86- } _errMsg]
##############################################
xcrysden-1.6.2/Tcl/check_package.tcl-134-
xcrysden-1.6.2/Tcl/check_package.tcl:135: puts stderr "Package CRYSTAL: $system(c95_integrals) (version: $system(c95_version))"
xcrysden-1.6.2/Tcl/check_package.tcl-136-
xcrysden-1.6.2/Tcl/check_package.tcl-137- if { ! [info exists system(c95_scf)] } {
xcrysden-1.6.2/Tcl/check_package.tcl:138: set system(c95_scf) $system(c95_integrals)
xcrysden-1.6.2/Tcl/check_package.tcl-139- }
##############################################
xcrysden-1.6.2/Tcl/Grapher.tcl-2263-#set system(PID) [pid]
xcrysden-1.6.2/Tcl/Grapher.tcl:2264:#set system(FORDIR) $system(TOPDIR)/F
xcrysden-1.6.2/Tcl/Grapher.tcl:2265:#set system(TCLDIR) $system(TOPDIR)
xcrysden-1.6.2/Tcl/Grapher.tcl:2266:#set system(BINDIR) $system(TOPDIR)
xcrysden-1.6.2/Tcl/Grapher.tcl:2267:#set system(BMPDIR) $system(TOPDIR)/bitmap
xcrysden-1.6.2/Tcl/Grapher.tcl-2268-#GraphInit
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-150- # translate point to first cell
xcrysden-1.6.2/Tcl/selection.tcl:151: set fileID [open "$system(SCRDIR)/xc_tmp.$system(PID)" w]
xcrysden-1.6.2/Tcl/selection.tcl-152- puts $fileID "0 $x $y $z"
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-160- if { [catch {set coor [exec $system(FORDIR)/atomlab 2 \
xcrysden-1.6.2/Tcl/selection.tcl:161: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/selection.tcl:162: $system(SCRDIR)/xc_tmp.$system(PID)]} errmsg] } {
xcrysden-1.6.2/Tcl/selection.tcl-163- $select(textWid) delete [expr $maxsel + 4].0 [expr $maxsel + 5].end
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-238-
xcrysden-1.6.2/Tcl/selection.tcl:239: WriteFile "$system(SCRDIR)/xc_tmp.$system(PID)" "0 $xc $yc $zc"
xcrysden-1.6.2/Tcl/selection.tcl-240-
xcrysden-1.6.2/Tcl/selection.tcl-241- if { [catch {set label [exec $system(FORDIR)/atomlab 2 \
xcrysden-1.6.2/Tcl/selection.tcl:242: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/selection.tcl:243: $system(SCRDIR)/xc_tmp.$system(PID)]} errmsg] } {
xcrysden-1.6.2/Tcl/selection.tcl-244- $select(textWid) delete [expr $maxsel + 4].0 [expr $maxsel + 5].end
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-321- # puts the coor of 3 sel. points into $system(SCRDIR)/xc_tmp.$pid
xcrysden-1.6.2/Tcl/selection.tcl:322: set plncrd [open "$system(SCRDIR)/xc_tmp.$system(PID)" w]
xcrysden-1.6.2/Tcl/selection.tcl-323- puts $plncrd "$select(X1) $select(Y1) $select(Z1)"
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-330- puts stdout "$select(X3) $select(Y3) $select(Z3)\n##############"
xcrysden-1.6.2/Tcl/selection.tcl:331: #eval [list exec cat $system(SCRDIR)/xc_tmp.$system(PID)]
xcrysden-1.6.2/Tcl/selection.tcl:332: ReadFile $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/selection.tcl-333-
##############################################
xcrysden-1.6.2/Tcl/selection.tcl-335- xcDebug "$system(FORDIR)/calplane \
xcrysden-1.6.2/Tcl/selection.tcl:336: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/selection.tcl:337: $system(SCRDIR)/xc_tmp.$system(PID)"
xcrysden-1.6.2/Tcl/selection.tcl-338-
xcrysden-1.6.2/Tcl/selection.tcl-339- set fileID [open "|$system(FORDIR)/calplane \
xcrysden-1.6.2/Tcl/selection.tcl:340: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/selection.tcl:341: $system(SCRDIR)/xc_tmp.$system(PID)"]
xcrysden-1.6.2/Tcl/selection.tcl-342- set Plane [read $fileID]
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-36- ##set xcMisc(titlefile) $filehead
xcrysden-1.6.2/Tcl/wnDensity.tcl:37: #xcCatchExecReturn $system(FORDIR)/gengeom $geng(M1_PRIM) $geng(M2_CELL) \
xcrysden-1.6.2/Tcl/wnDensity.tcl-38- # $geng(M3_ARGUMENT) 1 1 1 1 \
xcrysden-1.6.2/Tcl/wnDensity.tcl:39: # $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/wnDensity.tcl-40- # $system(SCRDIR)/$filehead.xcr
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-52-
xcrysden-1.6.2/Tcl/wnDensity.tcl:53: #xcCatchExecReturn $system(awk) -f $system(AWKDIR)/getOV.awk $dir/$filehead.output5
xcrysden-1.6.2/Tcl/wnDensity.tcl-54-
xcrysden-1.6.2/Tcl/wnDensity.tcl:55: if { [catch {set vec [exec $system(awk) -f $system(AWKDIR)/getOV.awk \
xcrysden-1.6.2/Tcl/wnDensity.tcl-56- $dir/$filehead.output5]}] } {
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-62- # since wnOpenSFile routine was called before wnDensity, the struct file
xcrysden-1.6.2/Tcl/wnDensity.tcl:63: # already converted to $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl:64: set geom [ReadFile $system(SCRDIR)/xc_struc.$system(PID)]
xcrysden-1.6.2/Tcl/wnDensity.tcl-65- update
xcrysden-1.6.2/Tcl/wnDensity.tcl-66- set fID [open $dir/$filehead.rho r]
xcrysden-1.6.2/Tcl/wnDensity.tcl:67: set outID [open $system(SCRDIR)/xc_struc.$system(PID) w]
xcrysden-1.6.2/Tcl/wnDensity.tcl-68-
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-100- #
xcrysden-1.6.2/Tcl/wnDensity.tcl:101: UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl-102- Get_sInfoArray
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-337-
xcrysden-1.6.2/Tcl/wnDensity.tcl:338: file delete $system(SCRDIR)/xc_rho.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl-339-
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-423- # the struct file already converted to
xcrysden-1.6.2/Tcl/wnDensity.tcl:424: # $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl:425: set geom [ReadFile $system(SCRDIR)/xc_struc.$system(PID)]
xcrysden-1.6.2/Tcl/wnDensity.tcl-426- update
xcrysden-1.6.2/Tcl/wnDensity.tcl:427: set fID [open $system(SCRDIR)/xc_rho.$system(PID) r]
xcrysden-1.6.2/Tcl/wnDensity.tcl:428: set outID [open $system(SCRDIR)/xc_struc.$system(PID) w]
xcrysden-1.6.2/Tcl/wnDensity.tcl-429-
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-454- # rho file is no more needed, delete it
xcrysden-1.6.2/Tcl/wnDensity.tcl:455: file delete $system(SCRDIR)/xc_rho.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl-456-
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-459- #
xcrysden-1.6.2/Tcl/wnDensity.tcl:460: UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl-461- Get_sInfoArray
##############################################
xcrysden-1.6.2/Tcl/wnDensity.tcl-480- }
xcrysden-1.6.2/Tcl/wnDensity.tcl:481: #if { ! [file exists $system(SCRDIR)/xc_rho.$system(PID)] } {
xcrysden-1.6.2/Tcl/wnDensity.tcl:482: # #exec touch $system(SCRDIR)/xc_rho.$system(PID)
xcrysden-1.6.2/Tcl/wnDensity.tcl:483: # WriteFile $system(SCRDIR)/xc_rho.$system(PID) {}
xcrysden-1.6.2/Tcl/wnDensity.tcl-484- #}
xcrysden-1.6.2/Tcl/wnDensity.tcl:485: WriteFile $system(SCRDIR)/xc_rho.$system(PID) $output a
xcrysden-1.6.2/Tcl/wnDensity.tcl-486-}
##############################################
xcrysden-1.6.2/Tcl/gengeom.tcl-47- $m1 $m2 $m3 $igroup $nx $ny $nz $output \
xcrysden-1.6.2/Tcl/gengeom.tcl:48: $system(SCRDIR)/xc_str2xcr.$system(PID)"
xcrysden-1.6.2/Tcl/gengeom.tcl-49- xcCatchExecReturn $system(BINDIR)/gengeom $m1 $m2 $m3 $igroup \
xcrysden-1.6.2/Tcl/gengeom.tcl:50: $nx $ny $nz $output $system(SCRDIR)/xc_str2xcr.$system(PID)
xcrysden-1.6.2/Tcl/gengeom.tcl-51- } elseif [xcIsActive external] {
##############################################
xcrysden-1.6.2/Tcl/xsfOpen.tcl-117- }
xcrysden-1.6.2/Tcl/xsfOpen.tcl:118: eval {exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw} $xcMisc(reduce_to)
xcrysden-1.6.2/Tcl/xsfOpen.tcl-119- set filedir $filedir.raw
##############################################
xcrysden-1.6.2/Tcl/xsfOpen.tcl-178- # save $filedir to xc_struc.$system(PID) so that SaveXSFStruct will work
xcrysden-1.6.2/Tcl/xsfOpen.tcl:179: file copy -force $filedir $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/xsfOpen.tcl-180- } else {
##############################################
xcrysden-1.6.2/Tcl/xsfOpen.tcl-186- 1 1 1 1 xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/xsfOpen.tcl:187: set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
xcrysden-1.6.2/Tcl/xsfOpen.tcl-188- GetDimGroup periodic(dim) periodic(igroup) $fileID
##############################################
xcrysden-1.6.2/Tcl/xcInitLib.tcl-55-set system(PID) [pid]
xcrysden-1.6.2/Tcl/xcInitLib.tcl:56:set system(TCLDIR) $system(TOPDIR)/Tcl
xcrysden-1.6.2/Tcl/xcInitLib.tcl:57:set system(BMPDIR) $system(TOPDIR)/images
xcrysden-1.6.2/Tcl/xcInitLib.tcl:58:set system(UTIL) $system(TOPDIR)/util
xcrysden-1.6.2/Tcl/xcInitLib.tcl:59:set system(AWKDIR) $system(TOPDIR)/Awk
xcrysden-1.6.2/Tcl/xcInitLib.tcl-60-
##############################################
xcrysden-1.6.2/Tcl/xcInitLib.tcl-62- # used by system-wide installation made by "make install" or by linux distros
xcrysden-1.6.2/Tcl/xcInitLib.tcl:63: set system(FORDIR) $env(XCRYSDEN_LIB_BINDIR)
xcrysden-1.6.2/Tcl/xcInitLib.tcl:64: set system(BINDIR) $env(XCRYSDEN_LIB_BINDIR)
xcrysden-1.6.2/Tcl/xcInitLib.tcl-65-} else {
xcrysden-1.6.2/Tcl/xcInitLib.tcl:66: set system(FORDIR) $system(TOPDIR)/bin
xcrysden-1.6.2/Tcl/xcInitLib.tcl:67: set system(BINDIR) $system(TOPDIR)/bin
xcrysden-1.6.2/Tcl/xcInitLib.tcl-68-}
##############################################
xcrysden-1.6.2/Tcl/xcInitLib.tcl-78-#
xcrysden-1.6.2/Tcl/xcInitLib.tcl:79:if { [file isdirectory $system(SCRDIR)/xc_$system(PID)] } {
xcrysden-1.6.2/Tcl/xcInitLib.tcl:80: file delete -force $system(SCRDIR)/xc_$system(PID)
xcrysden-1.6.2/Tcl/xcInitLib.tcl:81:} elseif { [file exists $system(SCRDIR)/xc_$system(PID)] } {
xcrysden-1.6.2/Tcl/xcInitLib.tcl:82: file delete -force $system(SCRDIR)/xc_$system(PID)
xcrysden-1.6.2/Tcl/xcInitLib.tcl-83-}
xcrysden-1.6.2/Tcl/xcInitLib.tcl:84:file mkdir $system(SCRDIR)/xc_$system(PID)
xcrysden-1.6.2/Tcl/xcInitLib.tcl:85:set system(SCRDIR) $system(SCRDIR)/xc_$system(PID)
xcrysden-1.6.2/Tcl/xcInitLib.tcl-86-#################################################################
##############################################
xcrysden-1.6.2/Tcl/xcInitLib.tcl-90-# THIS IS FOR AUTO-LOAD; this is very dengerous if only tclsh has been loaded
xcrysden-1.6.2/Tcl/xcInitLib.tcl:91:lappend auto_path $system(TCLDIR) $system(TCLDIR)/fs
xcrysden-1.6.2/Tcl/xcInitLib.tcl-92-
##############################################
xcrysden-1.6.2/Tcl/advGeom.tcl-357- puts stdout "CRYSTAL-95/98/03: OUTPUT"
xcrysden-1.6.2/Tcl/advGeom.tcl:358: set output [ReadFile $system(SCRDIR)/xc_output.$system(PID)]
xcrysden-1.6.2/Tcl/advGeom.tcl-359- # make a toplevel for DISPLAYING CRYSTAL OUTPUT
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-46- append input [NEWK_Init]
xcrysden-1.6.2/Tcl/propC95.tcl:47: GetC95Info BWID $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propC95.tcl-48- append input "BWID\n1 $prop(n_band)\n"
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-54- }
xcrysden-1.6.2/Tcl/propC95.tcl:55: DispC95Output $system(SCRDIR) {} "INFO: $prop(unit9)" 1
xcrysden-1.6.2/Tcl/propC95.tcl-56- return
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-77- if { $cmd == "BWID" } {
xcrysden-1.6.2/Tcl/propC95.tcl:78: GetC95Info BWID $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propC95.tcl-79-
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-98- set grafdata($id,Xicon) "Band Widths"
xcrysden-1.6.2/Tcl/propC95.tcl:99: BWIDGraph $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propC95.tcl-100- Grapher BARGraph
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-107- if ![info exists prop(NPRO)] { set prop(NPRO) 0 }
xcrysden-1.6.2/Tcl/propC95.tcl:108: GetC95Info DOSS $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propC95.tcl-109-
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-134- # run properties program
xcrysden-1.6.2/Tcl/propC95.tcl:135: if ![RunC95 $system(c95_properties) err $input {} {} $system(SCRDIR)] {
xcrysden-1.6.2/Tcl/propC95.tcl-136- # error occure
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-158- }
xcrysden-1.6.2/Tcl/propC95.tcl:159: GetC95Info DOSS $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propC95.tcl-160-
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-169- xcDebug "BAND_Init: 1"
xcrysden-1.6.2/Tcl/propC95.tcl:170: if { ![RunC95 $system(c95_properties) err $prop(c95_BAND_script) \
xcrysden-1.6.2/Tcl/propC95.tcl-171- {} {} $system(SCRDIR)] } {
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-217-
xcrysden-1.6.2/Tcl/propC95.tcl:218: if { $system(c95_version) != "06" && $system(c95_version) != "09" && $system(c95_version) != "14" } {
xcrysden-1.6.2/Tcl/propC95.tcl-219- #
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-270- set input "NEWK\n"
xcrysden-1.6.2/Tcl/propC95.tcl:271: if { $system(c95_version) != "06" && $system(c95_version) != "09" && $system(c95_version) != "14" } {
xcrysden-1.6.2/Tcl/propC95.tcl-272- #
##############################################
xcrysden-1.6.2/Tcl/propC95.tcl-313-
xcrysden-1.6.2/Tcl/propC95.tcl:314: if { $system(c95_version) != "06" && $system(c95_version) != "09" && $system(c95_version) != "14" } {
xcrysden-1.6.2/Tcl/propC95.tcl-315- #
##############################################
xcrysden-1.6.2/Tcl/kPath.tcl-159-
xcrysden-1.6.2/Tcl/kPath.tcl:160: set k_list_file $system(SCRDIR)/xc_pwklist.$system(PID)
xcrysden-1.6.2/Tcl/kPath.tcl-161-
##############################################
xcrysden-1.6.2/Tcl/kPath.tcl-174- $system(FORDIR)/pwKPath \
xcrysden-1.6.2/Tcl/kPath.tcl:175: $system(SCRDIR)/xc_struc.$system(PID) $k_list_file > $sfile
xcrysden-1.6.2/Tcl/kPath.tcl-176-
##############################################
xcrysden-1.6.2/Tcl/parseComLinArg.tcl-360- # file as WIEN2k STRUCT FILE
xcrysden-1.6.2/Tcl/parseComLinArg.tcl:361: file copy -force $file $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/parseComLinArg.tcl-362- }
##############################################
xcrysden-1.6.2/Tcl/isoRender.tcl-54- xcDebug "xc_iso end isosign\n"
xcrysden-1.6.2/Tcl/isoRender.tcl:55: xcDebug "xc_isofiles $system(SCRDIR)/xc_binVrt.$system(PID) $system(SCRDIR)/xc_bin.$system(PID) $isofiles\n"
xcrysden-1.6.2/Tcl/isoRender.tcl-56- if { $dim == "3D" } {
##############################################
xcrysden-1.6.2/Tcl/isoRender.tcl-81-
xcrysden-1.6.2/Tcl/isoRender.tcl:82: eval xc_isofiles $system(SCRDIR)/xc_binVrt.$system(PID) $system(SCRDIR)/xc_bin.$system(PID) $isofiles
xcrysden-1.6.2/Tcl/isoRender.tcl-83-
xcrysden-1.6.2/Tcl/isoRender.tcl:84: xcDebug "xc_isofiles $system(SCRDIR)/xc_binVrt.$system(PID) $system(SCRDIR)/xc_bin.$system(PID) $isofiles"
xcrysden-1.6.2/Tcl/isoRender.tcl-85-
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-17-
xcrysden-1.6.2/Tcl/runC95.tcl:18: set out $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/runC95.tcl-19- if { ! [RunC95 $command $bg_how $input_var $out ] } {
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-53- set match 0
xcrysden-1.6.2/Tcl/runC95.tcl:54: foreach com [list $system(c95_integrals) $system(c95_scf) \
xcrysden-1.6.2/Tcl/runC95.tcl:55: $system(c95_scfdir) $system(c95_properties)] {
xcrysden-1.6.2/Tcl/runC95.tcl-56- if { $com == $command } { set match 1 }
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-58- if { ! $match } {
xcrysden-1.6.2/Tcl/runC95.tcl:59: tk_dialog [WidgetName] "ERROR" "ERROR: CRYSTAL-$system(c95_version)'s command \"${command}:\" not found, must be one of: $system(c95_integrals), $system(c95_scf), $system(c95_scfdir), $system(c95_properties)" error 0 OK
xcrysden-1.6.2/Tcl/runC95.tcl-60- return 0
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-73- if { $output_file == "" } {
xcrysden-1.6.2/Tcl/runC95.tcl:74: set output_file $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/runC95.tcl-75- }
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-145- # check for CRYSTAL06 line: "... STOP KEYWORD - EXECUTION STOPS"
xcrysden-1.6.2/Tcl/runC95.tcl:146: if { ($system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14") \
xcrysden-1.6.2/Tcl/runC95.tcl-147- && [string match "*STOP KEYWORD - EXECUTION STOPS*" $line] } {
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-178- if [file exists $dir/$prop(file)34] {
xcrysden-1.6.2/Tcl/runC95.tcl:179: file copy -force $dir/$prop(file)34 $system(SCRDIR)/$prop(file)34
xcrysden-1.6.2/Tcl/runC95.tcl-180- }
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-229- set button [tk_dialog [WidgetName] ERROR \
xcrysden-1.6.2/Tcl/runC95.tcl:230: "ERROR occured while executing CRYSTAL-$system(c95_version) command: $runC95(command)" \
xcrysden-1.6.2/Tcl/runC95.tcl-231- error 0 OK Details]
##############################################
xcrysden-1.6.2/Tcl/runC95.tcl-304- # check for CRYSTAL06 line: "... STOP KEYWORD - EXECUTION STOPS"
xcrysden-1.6.2/Tcl/runC95.tcl:305: if { ($system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14") \
xcrysden-1.6.2/Tcl/runC95.tcl-306- && [string match "*STOP KEYWORD - EXECUTION STOPS*" $line] } {
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-701- set n [GetWignerSeitz_NSel wsp]
xcrysden-1.6.2/Tcl/wigner.tcl:702: set outID [open $system(SCRDIR)/xc_ndsfp.$system(PID) w]
xcrysden-1.6.2/Tcl/wigner.tcl-703- puts $outID "$n"
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-716- xc_wigner .mesa prim \
xcrysden-1.6.2/Tcl/wigner.tcl:717: -nodesfile $system(SCRDIR)/xc_ndsfp.$system(PID) \
xcrysden-1.6.2/Tcl/wigner.tcl-718- -transparency $ws(transparent) \
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-737- set n [GetWignerSeitz_NSel wsc]
xcrysden-1.6.2/Tcl/wigner.tcl:738: set outID [open $system(SCRDIR)/xc_ndsfc.$system(PID) w]
xcrysden-1.6.2/Tcl/wigner.tcl-739- puts $outID "$n"
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-752- xc_wigner .mesa conv \
xcrysden-1.6.2/Tcl/wigner.tcl:753: -nodesfile $system(SCRDIR)/xc_ndsfc.$system(PID) \
xcrysden-1.6.2/Tcl/wigner.tcl-754- -transparency $ws(transparent) \
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-817- set wsp(mode) "selected"
xcrysden-1.6.2/Tcl/wigner.tcl:818: set outID [open $system(SCRDIR)/xc_ndsfp.$system(PID) w]
xcrysden-1.6.2/Tcl/wigner.tcl-819- puts $outID "1\n0.0 0.0 0.0"
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-827- xc_wigner .mesa prim \
xcrysden-1.6.2/Tcl/wigner.tcl:828: -nodesfile $system(SCRDIR)/xc_ndsfp.$system(PID) \
xcrysden-1.6.2/Tcl/wigner.tcl-829- -transparency $ws(transparent) \
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-836- set wsc(mode) "selected"
xcrysden-1.6.2/Tcl/wigner.tcl:837: set outID [open $system(SCRDIR)/xc_ndsfc.$system(PID) w]
xcrysden-1.6.2/Tcl/wigner.tcl-838- puts $outID "1\n0.0 0.0 0.0"
##############################################
xcrysden-1.6.2/Tcl/wigner.tcl-846- xc_wigner .mesa conv \
xcrysden-1.6.2/Tcl/wigner.tcl:847: -nodesfile $system(SCRDIR)/xc_ndsfc.$system(PID) \
xcrysden-1.6.2/Tcl/wigner.tcl-848- -transparency $ws(transparent) \
##############################################
xcrysden-1.6.2/Tcl/grid.tcl-836- #############
xcrysden-1.6.2/Tcl/grid.tcl:837: set prop(unit25_1) $system(SCRDIR)/$prop(file)25.A
xcrysden-1.6.2/Tcl/grid.tcl:838: file rename -force $system(SCRDIR)/$prop(file)25 $prop(unit25_1)
xcrysden-1.6.2/Tcl/grid.tcl-839-
##############################################
xcrysden-1.6.2/Tcl/grid.tcl-845- if { $dif_isosurf(load_another_unit9) == 1 } {
xcrysden-1.6.2/Tcl/grid.tcl:846: file copy -force $dif_isosurf(unit9_B) $system(SCRDIR_1)/$prop(file)9
xcrysden-1.6.2/Tcl/grid.tcl-847- set dirB $system(SCRDIR_1)
##############################################
xcrysden-1.6.2/Tcl/grid.tcl-853- ###############
xcrysden-1.6.2/Tcl/grid.tcl:854: set prop(unit25_2) $system(SCRDIR)/$prop(file)25.B
xcrysden-1.6.2/Tcl/grid.tcl-855- file rename -force $dirB/$prop(file)25 $prop(unit25_2)
##############################################
xcrysden-1.6.2/Tcl/bwid.tcl-45- gets $fileID line
xcrysden-1.6.2/Tcl/bwid.tcl:46: if { $system(c95_version) == "03" || $system(c95_version) == "06" \
xcrysden-1.6.2/Tcl/bwid.tcl:47: || $system(c95_version) == "09" || $system(c95_version) == "14" } {
xcrysden-1.6.2/Tcl/bwid.tcl-48- #
##############################################
xcrysden-1.6.2/Tcl/xcInit.tcl-306-
xcrysden-1.6.2/Tcl/xcInit.tcl:307: set system(USER_DIR) $system(TOPDIR)
xcrysden-1.6.2/Tcl/xcInit.tcl-308-
##############################################
xcrysden-1.6.2/Tcl/xcInit.tcl-348- file mkdir $system(SCRDIR)/dir1
xcrysden-1.6.2/Tcl/xcInit.tcl:349: set system(SCRDIR_1) $system(SCRDIR)/dir1
xcrysden-1.6.2/Tcl/xcInit.tcl-350-
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-30- } else {
xcrysden-1.6.2/Tcl/openExtStruct.tcl:31: set program_output $system(SCRDIR)/xc_out.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-32- eval xcCatchExecReturn $openExtStruct(program) < $file > $program_output
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-40-
xcrysden-1.6.2/Tcl/openExtStruct.tcl:41: xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl:42: GetDimGroupXSF periodic(dim) periodic(igroup) $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-43-
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-182-
xcrysden-1.6.2/Tcl/openExtStruct.tcl:183: file copy -force $file $system(SCRDIR)/xc_${state}.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-184-
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-192- } else {
xcrysden-1.6.2/Tcl/openExtStruct.tcl:193: set program_output $system(SCRDIR)/xc_out.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-194- eval xcCatchExecReturn $program < $file > $program_output
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-209- xcAppendState $state
xcrysden-1.6.2/Tcl/openExtStruct.tcl:210: xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) \
xcrysden-1.6.2/Tcl/openExtStruct.tcl:211: 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-212-
xcrysden-1.6.2/Tcl/openExtStruct.tcl:213: set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
xcrysden-1.6.2/Tcl/openExtStruct.tcl-214- GetDimGroup periodic(dim) periodic(igroup) $fileID
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-218- CellMode
xcrysden-1.6.2/Tcl/openExtStruct.tcl:219: OpenXSFStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/openExtStruct.tcl-220- set light On
##############################################
xcrysden-1.6.2/Tcl/openExtStruct.tcl-230-
xcrysden-1.6.2/Tcl/openExtStruct.tcl:231: #xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) \
xcrysden-1.6.2/Tcl/openExtStruct.tcl:232: # 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID) \
xcrysden-1.6.2/Tcl/openExtStruct.tcl-233- # $program_output
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-121- # now copy prop(unit9) to $prop(dir)/$prop(file)9
xcrysden-1.6.2/Tcl/propInit.tcl:122: file copy -force $prop(unit9) $system(SCRDIR)/$prop(file)9
xcrysden-1.6.2/Tcl/propInit.tcl-123-
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-125- set input "BASE\n0\nEXTPRT\nCOORPRT\nEND"
xcrysden-1.6.2/Tcl/propInit.tcl:126: if { ! [RunC95 $system(c95_properties) {} $input {} {} $system(SCRDIR)] } {
xcrysden-1.6.2/Tcl/propInit.tcl-127- #tk_dialog .err "ERROR" "ERROR: $err" error 0 OK
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-130-
xcrysden-1.6.2/Tcl/propInit.tcl:131: GetC95Info EXTPRT $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/propInit.tcl:132: GetC95Info TYPE_OF_RUN $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/propInit.tcl-133-
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-143- GenGeomDisplay
xcrysden-1.6.2/Tcl/propInit.tcl:144: OpenXSFStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/propInit.tcl-145-}
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-223-
xcrysden-1.6.2/Tcl/propInit.tcl:224: set file $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/propInit.tcl:225: xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) 1 1 1 1 $file
xcrysden-1.6.2/Tcl/propInit.tcl-226-
##############################################
xcrysden-1.6.2/Tcl/propInit.tcl-250- if { [string match "*TYPE OF CALCULATION*" $line] } {
xcrysden-1.6.2/Tcl/propInit.tcl:251: if { $system(c95_version) == "03" || $system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14" } {
xcrysden-1.6.2/Tcl/propInit.tcl-252- #
##############################################
xcrysden-1.6.2/Tcl/printCanvas.tcl-504-#set system(PID) [pid]
xcrysden-1.6.2/Tcl/printCanvas.tcl:505:#set system(FORDIR) $system(TOPDIR)/F
xcrysden-1.6.2/Tcl/printCanvas.tcl:506:#set system(TCLDIR) $system(TOPDIR)
xcrysden-1.6.2/Tcl/printCanvas.tcl:507:#set system(BINDIR) $system(TOPDIR)
xcrysden-1.6.2/Tcl/printCanvas.tcl:508:#set system(BMPDIR) $system(TOPDIR)/bitmap
xcrysden-1.6.2/Tcl/printCanvas.tcl-509-#button .b -text TONE
##############################################
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-21-
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl:22: #if [file exists $system(SCRDIR)/xc_wienstruct.$system(PID)] {
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl:23: # set file $system(SCRDIR)/xc_wienstruct.$system(PID)
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-24- #}
##############################################
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-30- if { [catch {exec $system(FORDIR)/savestruct \
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl:31: $system(SCRDIR)/xc_struc.$system(PID) > \
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl:32: $system(SCRDIR)/xc_wnstr.$system(PID)}] } {
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-33- tk_dialog [WidgetName] ERROR \
##############################################
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-42- WriteFile nn.def $def w
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl:43: set tmp $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/wnSaveSFile.tcl-44- WriteFile $tmp 2.0 w
##############################################
xcrysden-1.6.2/Tcl/scripting.tcl-250- # write a script file
xcrysden-1.6.2/Tcl/scripting.tcl:251: set script_file [file join $system(PWD) xc_script.tcl.$system(PID)]
xcrysden-1.6.2/Tcl/scripting.tcl-252- WriteFile $script_file $script w
##############################################
xcrysden-1.6.2/Tcl/saveState.tcl-558- saveState:beginHeader "XSF structure data"
xcrysden-1.6.2/Tcl/saveState.tcl:559: set xsfFile "\$system(SCRDIR)/xc_xsf.\$system(PID)"
xcrysden-1.6.2/Tcl/saveState.tcl-560-
##############################################
xcrysden-1.6.2/Tcl/groupSel.tcl-238- set is_error 1
xcrysden-1.6.2/Tcl/groupSel.tcl:239: if { ($system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14" ) && [string match "*STOP KEYWORD - EXECUTION STOPS*" $output] } {
xcrysden-1.6.2/Tcl/groupSel.tcl-240- # OK, we don't have error
##############################################
xcrysden-1.6.2/Tcl/gzmat.tcl-39- #xcCatchExecReturnRedirectStdErr
xcrysden-1.6.2/Tcl/gzmat.tcl:40: set cmd "exec sh $system(TOPDIR)/scripts/gzmat2xsf.sh $filedir > $system(SCRDIR)/$head.xsf 2> /dev/null"
xcrysden-1.6.2/Tcl/gzmat.tcl-41- xcDebug -stderr "Executing: $cmd"
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-84- xcCatchExecReturn $system(AWKDIR)/ginp.awk \
xcrysden-1.6.2/Tcl/openInput.tcl:85: $fileselect(path) > $system(SCRDIR)/xc_inp.$system(PID)
xcrysden-1.6.2/Tcl/openInput.tcl-86-
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-88- puts stdout "FILTERED INPUT"
xcrysden-1.6.2/Tcl/openInput.tcl:89: catch {ReadFile $system(SCRDIR)/xc_inp.$system(PID)}
xcrysden-1.6.2/Tcl/openInput.tcl-90-
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-92- # for EXTERNAL: copy also fort.34
xcrysden-1.6.2/Tcl/openInput.tcl:93: if { [file exists $system(PWD)/$system(ftn_name).34 ] } {
xcrysden-1.6.2/Tcl/openInput.tcl:94: file copy -force $system(PWD)/$system(ftn_name).34 $system(SCRDIR)/external_unit34
xcrysden-1.6.2/Tcl/openInput.tcl:95: file copy -force $system(SCRDIR)/external_unit34 $system(SCRDIR)/$system(ftn_name).34
xcrysden-1.6.2/Tcl/openInput.tcl-96- }
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-101- if { [catch {exec $system(c95_integrals) < \
xcrysden-1.6.2/Tcl/openInput.tcl:102: $system(SCRDIR)/xc_inp.$system(PID) >& \
xcrysden-1.6.2/Tcl/openInput.tcl:103: $system(SCRDIR)/xc_tmp.$system(PID)} errmsg] } {
xcrysden-1.6.2/Tcl/openInput.tcl-104- set idx [tk_dialog .idx1 ERROR "Selected file seems to be \
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-109- }
xcrysden-1.6.2/Tcl/openInput.tcl:110: catch {file delete $system(SCRDIR)/xc_tmp.$system(PID)}
xcrysden-1.6.2/Tcl/openInput.tcl-111- OpenCyrstalInput
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-117-
xcrysden-1.6.2/Tcl/openInput.tcl:118: #eval [list exec grep ERROR $system(SCRDIR)/xc_tmp.$system(PID)]
xcrysden-1.6.2/Tcl/openInput.tcl:119: if { ! [catch {exec grep ERROR $system(SCRDIR)/xc_tmp.$system(PID)}] } {
xcrysden-1.6.2/Tcl/openInput.tcl-120- set is_error 1
xcrysden-1.6.2/Tcl/openInput.tcl-121- global system
xcrysden-1.6.2/Tcl/openInput.tcl:122: if { $system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14" } {
xcrysden-1.6.2/Tcl/openInput.tcl-123- # if the "STOP KEYWORD - EXECUTION STOPS" is found then everything is OK"
xcrysden-1.6.2/Tcl/openInput.tcl:124: if { ! [catch {exec grep "STOP KEYWORD - EXECUTION STOPS" $system(SCRDIR)/xc_tmp.$system(PID)}] } {
xcrysden-1.6.2/Tcl/openInput.tcl-125- # OK, we don't have error
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-131- tk_dialog .idx2 ERROR "Selected file is bad !!" error 0 OK
xcrysden-1.6.2/Tcl/openInput.tcl:132: file delete $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/openInput.tcl-133- OpenCyrstalInput
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-141- # READ THE FILE; "distext" variable collects a information to be displayed
xcrysden-1.6.2/Tcl/openInput.tcl:142: set input [open "$system(SCRDIR)/xc_inp.$system(PID)"]
xcrysden-1.6.2/Tcl/openInput.tcl-143- set job_title [gets $input]
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-390- # $system(SCRDIR)/external_unit34 to
xcrysden-1.6.2/Tcl/openInput.tcl:391: # $system(SCRDIR)/$system(ftn_name).34
xcrysden-1.6.2/Tcl/openInput.tcl-392- # (see proc OpenCyrstalInput)
##############################################
xcrysden-1.6.2/Tcl/openInput.tcl-396- if { $species == "external" } {
xcrysden-1.6.2/Tcl/openInput.tcl:397: file copy -force $system(SCRDIR)/external_unit34 $system(SCRDIR)/$system(ftn_name).34
xcrysden-1.6.2/Tcl/openInput.tcl-398- }
##############################################
xcrysden-1.6.2/Tcl/pwPreset.tcl-165- set ctypes "initial"
xcrysden-1.6.2/Tcl/pwPreset.tcl:166: set ctypes [xcCatchExecReturn $system(awk) -f $system(AWKDIR)/pwo_coortype.awk $file]
xcrysden-1.6.2/Tcl/pwPreset.tcl-167- puts stderr "ctypes = $ctypes"
xcrysden-1.6.2/Tcl/pwPreset.tcl-168-
xcrysden-1.6.2/Tcl/pwPreset.tcl:169: if { [catch {set ctypes [exec $system(awk) -f $system(AWKDIR)/pwo_coortype.awk $file]}] } {
xcrysden-1.6.2/Tcl/pwPreset.tcl-170- ErrorDialog "error while executing \"pwo_coortype.awk\" program"
##############################################
xcrysden-1.6.2/Tcl/go2crys.tcl-43- if { $species == "external" } {
xcrysden-1.6.2/Tcl/go2crys.tcl:44: file copy -force $system(SCRDIR)/external_unit34 $system(SCRDIR)/$system(ftn_name).34
xcrysden-1.6.2/Tcl/go2crys.tcl-45- }
##############################################
xcrysden-1.6.2/Tcl/go2crys.tcl-54-
xcrysden-1.6.2/Tcl/go2crys.tcl:55: GenGeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/go2crys.tcl-56-
xcrysden-1.6.2/Tcl/go2crys.tcl:57: #xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/go2crys.tcl-58-
xcrysden-1.6.2/Tcl/go2crys.tcl:59: set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
xcrysden-1.6.2/Tcl/go2crys.tcl-60- GetDimGroup periodic(dim) periodic(igroup) $fileID
##############################################
xcrysden-1.6.2/Tcl/go2crys.tcl-77- # try this: due to problem reported by Klauss Doll
xcrysden-1.6.2/Tcl/go2crys.tcl:78: GenGeom $geng(M1_PRIM) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/go2crys.tcl-79- }
xcrysden-1.6.2/Tcl/go2crys.tcl-80-
xcrysden-1.6.2/Tcl/go2crys.tcl:81: #exec rm -f $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/go2crys.tcl-82-
##############################################
xcrysden-1.6.2/Tcl/go2crys.tcl-114- GenGeomDisplay
xcrysden-1.6.2/Tcl/go2crys.tcl:115: OpenXSFStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/go2crys.tcl-116- }
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-59- # now copy $filehead.xcr to $system(SCRDIR)/xc_str2xcr.$$
xcrysden-1.6.2/Tcl/wnKPath.tcl:60: file rename -force ${filehead}.xcr $system(SCRDIR)/xc_str2xcr.$system(PID)
xcrysden-1.6.2/Tcl/wnKPath.tcl-61-
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-70- $periodic(igroup) \
xcrysden-1.6.2/Tcl/wnKPath.tcl:71: 1 1 1 $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnKPath.tcl-72- # determine the periodic(igroup)
xcrysden-1.6.2/Tcl/wnKPath.tcl:73: set fileID [open "$system(SCRDIR)/xc_struc.$system(PID)" r]
xcrysden-1.6.2/Tcl/wnKPath.tcl-74- GetDimGroup periodic(dim) periodic(igroup) $fileID
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-78- ################################################
xcrysden-1.6.2/Tcl/wnKPath.tcl:79: xc_readXSF $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnKPath.tcl-80- ################################################
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-161-
xcrysden-1.6.2/Tcl/wnKPath.tcl:162: WriteFile $system(SCRDIR)/xc_klist.$system(PID) $k_list w
xcrysden-1.6.2/Tcl/wnKPath.tcl-163- set filetypes {
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-179- xcDebug "exec $system(FORDIR)/kPath \
xcrysden-1.6.2/Tcl/wnKPath.tcl:180: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/wnKPath.tcl:181: $system(SCRDIR)/xc_klist.$system(PID)"
xcrysden-1.6.2/Tcl/wnKPath.tcl-182-
##############################################
xcrysden-1.6.2/Tcl/wnKPath.tcl-184- if { [catch {exec $system(FORDIR)/kPath \
xcrysden-1.6.2/Tcl/wnKPath.tcl:185: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/wnKPath.tcl:186: $system(SCRDIR)/xc_klist.$system(PID) > \
xcrysden-1.6.2/Tcl/wnKPath.tcl-187- $sfile} errMsg] } {
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-94-
xcrysden-1.6.2/Tcl/advGeom2.tcl:95: WriteFile "$system(SCRDIR)/xc_tmp.$system(PID)" \
xcrysden-1.6.2/Tcl/advGeom2.tcl-96- "$select(Nat1) $select(X1) $select(Y1) $select(Z1)"
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-98- set com [list exec $system(FORDIR)/atomlab 1 \
xcrysden-1.6.2/Tcl/advGeom2.tcl:99: $system(SCRDIR)/xc_struc.$system(PID) \
xcrysden-1.6.2/Tcl/advGeom2.tcl:100: $system(SCRDIR)/xc_tmp.$system(PID)]
xcrysden-1.6.2/Tcl/advGeom2.tcl-101- if { $system(c95_version) != 95 } {
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-113- $select(textWid) insert [expr $maxsel + 4].0 $errmsg
xcrysden-1.6.2/Tcl/advGeom2.tcl:114: file delete $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl-115- $select(textWid) config -state disabled
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-119- $select(textWid) insert [expr $maxsel + 5].0 "Selected atom has label: $label"
xcrysden-1.6.2/Tcl/advGeom2.tcl:120: file delete $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl-121- $select(textWid) config -state disabled
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-769- set input [MakeInput]
xcrysden-1.6.2/Tcl/advGeom2.tcl:770: set output $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl:771: set inp $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl-772- set fileID [open $inp w]
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-1027- set input [MakeInput]
xcrysden-1.6.2/Tcl/advGeom2.tcl:1028: set output $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl:1029: set inp $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl-1030- set fileID [open $inp w]
##############################################
xcrysden-1.6.2/Tcl/advGeom2.tcl-1194- set input [MakeInput]
xcrysden-1.6.2/Tcl/advGeom2.tcl:1195: set output $system(SCRDIR)/xc_output.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl:1196: set inp $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/advGeom2.tcl-1197- set fileID [open $inp w]
##############################################
xcrysden-1.6.2/Tcl/wnOpen.tcl-91- wm title . "XCrySDen: $tail"
xcrysden-1.6.2/Tcl/wnOpen.tcl:92: #file copy -force $file $system(SCRDIR)/xc_wienstruct.$system(PID)
xcrysden-1.6.2/Tcl/wnOpen.tcl-93- file copy -force $file $system(SCRDIR)/$tail
##############################################
xcrysden-1.6.2/Tcl/wnOpen.tcl-112- cd $system(SCRDIR)
xcrysden-1.6.2/Tcl/wnOpen.tcl:113: xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) \
xcrysden-1.6.2/Tcl/wnOpen.tcl:114: 1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID) \
xcrysden-1.6.2/Tcl/wnOpen.tcl:115: $system(SCRDIR)/xc_str2xcr.$system(PID)
xcrysden-1.6.2/Tcl/wnOpen.tcl:116: set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
xcrysden-1.6.2/Tcl/wnOpen.tcl-117- GetDimGroup periodic(dim) periodic(igroup) $fileID
##############################################
xcrysden-1.6.2/Tcl/wnOpen.tcl-120- if { $update } {
xcrysden-1.6.2/Tcl/wnOpen.tcl:121: GetDimGroupXSF periodic(dim) periodic(igroup) $system(SCRDIR)/xc_gengeom.$system(PID)
xcrysden-1.6.2/Tcl/wnOpen.tcl-122- CellMode 1
##############################################
xcrysden-1.6.2/Tcl/wnOpen.tcl-127- CellMode
xcrysden-1.6.2/Tcl/wnOpen.tcl:128: OpenXSFStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnOpen.tcl-129- # append 'render' to XCState(state) if "render" is not defines yet
##############################################
xcrysden-1.6.2/Tcl/isoStuff.tcl-165- # (c95_properties_render)
xcrysden-1.6.2/Tcl/isoStuff.tcl:166: set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
xcrysden-1.6.2/Tcl/isoStuff.tcl-167-
##############################################
xcrysden-1.6.2/Tcl/fs/wnFS.tcl-115- set wn($spin,fs_fsfile) $wn(filehead).outputfs$spin
xcrysden-1.6.2/Tcl/fs/wnFS.tcl:116: file rename -force -- $wn($spin,fs_fsfile) $system(SCRDIR)/$wn(filehead)
xcrysden-1.6.2/Tcl/fs/wnFS.tcl:117: set wn($spin,fs_fsfile) $system(SCRDIR)/$wn(filehead)/$wn($spin,fs_fsfile)
xcrysden-1.6.2/Tcl/fs/wnFS.tcl-118-
##############################################
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-24- # now copy $filehead.xcr to $system(SCRDIR)/xc_str2xcr.$$
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl:25: exec mv ${filehead}.xcr $system(SCRDIR)/xc_str2xcr.$system(PID)
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-26- set dirname [file tail $filehead]
##############################################
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-40- $periodic(igroup) \
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl:41: 1 1 1 $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-42-
##############################################
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-44- ################################################
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl:45: xc_readXSF $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/fs/wnReadStruct.tcl-46- ################################################
##############################################
xcrysden-1.6.2/Tcl/read25.tcl-84- } else {
xcrysden-1.6.2/Tcl/read25.tcl:85: if { $system(c95_version) == "98" || $system(c95_version) == "03" } {
xcrysden-1.6.2/Tcl/read25.tcl-86- # read FORMAT: A3,I1,A4,2I4,(3E12.5)
##############################################
xcrysden-1.6.2/Tcl/read25.tcl-105- set ftn25(X2) [string range $Line 12 23]
xcrysden-1.6.2/Tcl/read25.tcl:106: } elseif { $system(c95_version) == "06" || $system(c95_version) == "09" || $system(c95_version) == "14" } {
xcrysden-1.6.2/Tcl/read25.tcl-107- # CRYSTAL06 read format: a3,i1,a4,2i5,1p,(3e12.5) ****
##############################################
xcrysden-1.6.2/Tcl/read25.tcl-208- if $button {
xcrysden-1.6.2/Tcl/read25.tcl:209: DispC95Output $system(SCRDIR) $prop(file)25 \
xcrysden-1.6.2/Tcl/read25.tcl-210- "CRYSTAL Unit 25" 1
##############################################
xcrysden-1.6.2/Tcl/auxil.tcl-1103- xcDebug -debug "exec $system(BINDIR)/fracCoor \
xcrysden-1.6.2/Tcl/auxil.tcl:1104: $system(SCRDIR)/xc_struc.$system(PID) $x $y $z"
xcrysden-1.6.2/Tcl/auxil.tcl-1105-
xcrysden-1.6.2/Tcl/auxil.tcl:1106: if { [catch {set coor [exec $system(BINDIR)/fracCoor $system(SCRDIR)/xc_struc.$system(PID) $x $y $z]} errmsg] } {
xcrysden-1.6.2/Tcl/auxil.tcl-1107- ErrorDialog "error occured while executing \"fracCoor\" program.\n\nError Message:\n$errmsg"
##############################################
xcrysden-1.6.2/Tcl/auxil.tcl-1164- if { $foreground != 0 } {
xcrysden-1.6.2/Tcl/auxil.tcl:1165: exec $system(term) -e $env(EDITOR) $file
xcrysden-1.6.2/Tcl/auxil.tcl-1166- } else {
xcrysden-1.6.2/Tcl/auxil.tcl:1167: exec $system(term) -e $env(EDITOR) $file &
xcrysden-1.6.2/Tcl/auxil.tcl-1168- }
##############################################
xcrysden-1.6.2/Tcl/auxil.tcl-1521- global system
xcrysden-1.6.2/Tcl/auxil.tcl:1522: return $system(SCRDIR)/$name.$system(PID)
xcrysden-1.6.2/Tcl/auxil.tcl-1523-}
##############################################
xcrysden-1.6.2/Tcl/auxil.tcl-1553-# routine execute the code either in [pwd], but if [pwd] ==
xcrysden-1.6.2/Tcl/auxil.tcl:1554:# $system(SCRDIR), then it executes the code in $system(PWD)
xcrysden-1.6.2/Tcl/auxil.tcl-1555-#
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-35- #set inv_center [exec $system(FORDIR)/multislab SYMMINFO \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:36: # $system(SCRDIR)/xc_struc.$system(PID)]
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-37- ########################################################
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-101-
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:102: WriteFile $system(SCRDIR)/xc_tmp.$system(PID) $multiSlab(vacuum) w
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-103-
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-104- xcCatchExecReturn $system(FORDIR)/multislab $mode \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:105: $system(SCRDIR)/xc_struc.$system(PID) < \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:106: $system(SCRDIR)/xc_tmp.$system(PID) > \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:107: $system(SCRDIR)/xc_wnstr.$system(PID)
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-108- #
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-109- #if [catch {exec $system(FORDIR)/multislab $mode \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:110: # $system(SCRDIR)/xc_struc.$system(PID) < \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:111: # $system(SCRDIR)/xc_tmp.$system(PID) > \
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:112: # $system(SCRDIR)/xc_wnstr.$system(PID)}] {
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-113- # tk_dialog [WidgetName] ERROR \
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-123- # later $system(FORDIR) should be replaced by WIEN2k's nn-path
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:124: set tmp $system(SCRDIR)/xc_tmp.$system(PID)
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-125- WriteFile $tmp 2.0 w
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-146-
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:147: xcCatchExecReturn $system(FORDIR)/str2xcr $system(SCRDIR)/xc_wnstr
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:148: #if [catch {exec $system(FORDIR)/str2xcr $system(SCRDIR)/xc_wnstr}] {
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-149- # tk_dialog [WidgetName] ERROR \
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-153- #}
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:154: file rename -force $system(SCRDIR)/xc_wnstr.xcr $system(SCRDIR)/xc_str2xcr.$system(PID)
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-155-
##############################################
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-172- CellMode
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl:173: UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/wnMultiSlab.tcl-174- return
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-934- # the following copy is used if someone wants to save the structure into the file
xcrysden-1.6.2/Tcl/menu.tcl:935: file copy -force $file [file join $system(SCRDIR) xc_struc.$system(PID)]
xcrysden-1.6.2/Tcl/menu.tcl-936- return
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1004- # WIEN2k STRUCT FILE
xcrysden-1.6.2/Tcl/menu.tcl:1005: file copy -force $file $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1006- }
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1045- # save $file to xc_struc.$system(PID) so that SaveXSFStruct will work
xcrysden-1.6.2/Tcl/menu.tcl:1046: file copy -force $file $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1047-
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1086-
xcrysden-1.6.2/Tcl/menu.tcl:1087: file copy -force $system(SCRDIR)/xc_struc.$system(PID) $sfile
xcrysden-1.6.2/Tcl/menu.tcl-1088-
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1131- if { $periodic(dim) == 0 } {
xcrysden-1.6.2/Tcl/menu.tcl:1132: GenGeom $geng(M1_PRIM) 1 $geng(M3_ARGUMENT) 1 1 1 1 $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1133- if { $update } {
xcrysden-1.6.2/Tcl/menu.tcl:1134: puts stderr "UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)"
xcrysden-1.6.2/Tcl/menu.tcl:1135: UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1136- }
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1183- GenGeom $geng(M1_PRIM) $MODE2 $MODE3 $periodic(igroup) \
xcrysden-1.6.2/Tcl/menu.tcl:1184: $nxdir $nydir $nzdir $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1185- }
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1189- $nxdir $nydir $nzdir \
xcrysden-1.6.2/Tcl/menu.tcl:1190: $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1191- } elseif { $radio(hexamode) == "hexagonal" && \
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1194- $nxdir $nydir $nzdir \
xcrysden-1.6.2/Tcl/menu.tcl:1195: $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1196- } else {
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1200- $nxdir $nydir $nzdir \
xcrysden-1.6.2/Tcl/menu.tcl:1201: $system(SCRDIR)/xc_struc.$system(PID)"
xcrysden-1.6.2/Tcl/menu.tcl-1202- # this is hexagonal & tr_asym_unit -> that's not allowed
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1223- $nxdir $nydir $nzdir \
xcrysden-1.6.2/Tcl/menu.tcl:1224: $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1225- } elseif { $radio(hexamode) == "hexagonal" } {
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1227- $nxdir $nydir $nzdir \
xcrysden-1.6.2/Tcl/menu.tcl:1228: $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1229- } else {
##############################################
xcrysden-1.6.2/Tcl/menu.tcl-1237- if { $update } {
xcrysden-1.6.2/Tcl/menu.tcl:1238: UpdateStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
xcrysden-1.6.2/Tcl/menu.tcl-1239- }
##############################################
xcrysden-1.6.2/Tcl/isoControl.tcl-1430- # take care about the newlines newline
xcrysden-1.6.2/Tcl/isoControl.tcl:1431: set content [ReadFile -nonewline $system(SCRDIR)/xc_struc.$system(PID)]
xcrysden-1.6.2/Tcl/isoControl.tcl-1432- set datablock 0
##############################################
xcrysden-1.6.2/sys_utils/rename_package.sh-28-# check if the package is a binary one
xcrysden-1.6.2/sys_utils/rename_package.sh:29:is_bin=`echo $orig_package | grep bin`
xcrysden-1.6.2/sys_utils/rename_package.sh-30-
##############################################
xcrysden-1.6.2/sys_utils/xcRepackage.sh-8- # usage: $0 makefile
xcrysden-1.6.2/sys_utils/xcRepackage.sh:9: dir=`dirname $1`
xcrysden-1.6.2/sys_utils/xcRepackage.sh-10- cp $1 $dir/Makefile.bck
##############################################
xcrysden-1.6.2/sys_utils/xcRepackage.sh-26-SUFFIX=$3
xcrysden-1.6.2/sys_utils/xcRepackage.sh:27:VERSION=`cat $TOPDIR/version`
xcrysden-1.6.2/sys_utils/xcRepackage.sh-28-
##############################################
xcrysden-1.6.2/util/ptable-17-if { [info exists env(XCRYSDEN_SCRATCH)] } {
xcrysden-1.6.2/util/ptable:18: set system(SCRDIR) $env(XCRYSDEN_SCRATCH)
xcrysden-1.6.2/util/ptable-19-} else {