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【奖励】本帖被评价9次，作者jpchou增加金币 7.2 个

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[资源] 大量處理(作圖)二維數據的好工具 - xmgrace 已有1人参与

?????????????????????????S??????ù??? - xmgrace
?????b?????v??
???c??v xmgrace ?????????~???????????Y?????}
??o?????Щ?D?
http://www.beilstein-journals.or ... p;background=FFFFFF
http://www.intechopen.com/source/html/17507/media/image8.jpeg
http://www.intechopen.com/source/html/17504/media/image16.png
????@???????? DOS or band structures ????????D?e
???????????????@??r???????
????????????????????????????????????
?e?[??~?@?????M?r?M?????????????????
????~????N?k??
????????? xmgrace ????~??r??????????

???f??? xmgrace ???????c
1) ???????????
2) ???b?n??С???????
3) ???M
4) ????? shell script ???κγ???Z???????

????c??????????c
1) ?]?? undo?????????~????????κ?????E???e??~
???????????sorry ... xmgrace ?]?@????
2) ?]?? windows ?汾.... ????????X~??? linux ?汾
3) windows ???????? xmgrace ????l·???x
   1. ???k?????b X enviroment (xming, xwin32, xmanager ....)
   2. ???b cygwin~ cygwin ???A?O????? xmgrace ?b?M?

?U??????f~??????M???c
??????? xmgrace ?? http://www.intechopen.com/source/html/17504/media/image16.png ?@?N?D
(?@???D?????īI?W???  http://www.intechopen.com/books/ ... orption-on-graphene )
????N??
1) ???????е? data files
???@???????f~???? 4x4 ???D
????D?? local density of stat, s-, p-, d- orbitals ??l????????????
????????? 4x4x4 ?M?Y??
??????? 4x4 ???n??~????n?????? 4 ???Y??~????Y?????g??????????
??n?????Q??e?? 01.dat  02.dat  03.dat .... 15.dat  16.dat
2) ??????????~????D??????o??(????????L??????  \ ???????B??)
xmgrace  -free  -pexec  "ARRANGE(4,4,0.05,0.02,0.03)" \
   -graph 0  01.dat  -graph  1  02.dat  -graph  2  03.dat  -graph 3 04.dat  \
   -graph 0  05.dat  -graph  1  06.dat  -graph  2  07.dat  -graph 3 08.dat  \
   -graph 0  09.dat  -graph  1  10.dat  -graph  2  11.dat  -graph 3 12.dat  \
   -graph 0  13.dat  -graph  1  14.dat  -graph  2  15.dat  -graph 3 16.dat

??????? shell script ?t????
comm1="-free -pexec $quote ARRANGE(4,4,0.05,0.02,0.03) $quote "
for a in `seq -w 1 16`; do
b=`expr $a - 1`
c=`expr $a - 0`
comm[${c}]="-graph $b $a.dat "
done
xmgrace $comm1 ${comm[@]}

???????????D???r?ξ??????
???????????Щ??{~?{?????????B

????~?f??????@Щ?????????
1)  xmgrace ??????_ xmgrace
2)  xmgrace -free ?????? free format ???????_??
   ?A?O xmgrace ?_???r~?e??D????????S??????????
   -free ???????D?c?????????
   ?? -free ?c?] -free ?????и?????
3) xmgrace  -free  -pexec  "ARRANGE(4,4,0.05,0.02,0.03)"
?? xmgrace ?_ 4x4 ???D (ARRANGE)
ARRANGE ???????e?? ?Д?(4), ?Д?(4), ?D?c????λ????(0.05), ???c???g??(0.02), ???c???g??(0.03)
4) -graph 0  01.dat
?@??????? "?D0???01.dat?@???n(?n??????M????~?????????l??)"
?? xmgrace ??~??????D?? G0 ~ ???? G1

????~~~?Y??

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