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¡¾Ô´´¡¿Linux script cell2poscar.new for MS.cell to POSCAR
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#°Ñ¸ÃÎļþÓë*.cellÎļþ±£´æÔÚlinuxϵͳÏÂͬһĿ¼ÖУ¬ÃüÃûΪcell2poscar.new.ÔËÐÐdos2unix cell2poscar.newºÍchmod 777 cell2poscar.new. #*.cellΪMS runningºóÁ¢¼´Í£Ö¹ÖÐÉú³ÉµÄÒþ²ØÎļþ£¬ÏÔʾÒþ²ØÎļþ¼Ðºó¾Í¿ÉÒÔ¿´µ½¡£ #ÔËÐб¾½Å±¾Ç°£¬ÐèҪɾ³ý.cellÎļþ%ENDBLOCK POSITIONS_FRACºóÃæµÄËùÓÐÄÚÈÝ,ÔËÐÐdos2unix *.cell. #ÔËÐÐʱȷ±£µ±Ç°Ä¿Â¼Ï½öÓÐÒ»¸ö.cellÎļþ¡£ #ÔÚÃüÁîÌáʾ·ûÏÂÊäÈë"./cell2poscar.new"(ÒýºÅÄÚ²¿·ÖΪÃüÁî)»Ø³µ£¬Éú³ÉÎļþΪposcarfromcell.²¢Ñ¯ÎÊÉú³ÉPOSCAR. #ÓкõÄÐ޸Ľ¨Òé»ò½Å±¾Çë·¢Óʼþ¸ø£ºcenwanglai@163.com rm -i poscarfromcell echo "SYSTEM COMMENTS">>poscarfromcell echo 1 >>poscarfromcell #²éÕÒ²¢Êä³ö¸ñÊ¸×ø±ê cat *.cell | grep -e '^[ ]\+[0-9]\+'>>poscarfromcell #ÊýÑõÔ×Ó¸öÊý L=$(grep -cw "O" *.cell) #ÊýîæÔ×Ó¸öÊý M=$(grep -cw "Ce" *.cell) #ÊýXÔ×Ó¸öÊý£¬Èç¹ûÐèÒª£¬É¾µôÏÂÒ»ÐпªÊ¼µÄ#£¬²¢Ìæ»»¡°X¡± #N=$(grep -cw "X" *.cell) #ÊäÈë¸÷ÀàÔ×Ó¸öÊý,Èç¹ûÐèÒª£¬ÏÂÐÐÖÐÔö¼Ó$N echo $L $M >> poscarfromcell echo "Selective Dynamic" >>poscarfromcell echo "Direct" >>poscarfromcell #ÕÒÑõÔ×ÓO×ø±ê¡£¸ßÓÚ0.09µÄÔ×ÓÈý¸ö·½Ïò³ÚÔ¥£»µÍÓÚ0.09µÄÔ×ӹ̶¨¡£ cat *.cell | awk '{if($1=="O" && $4 <=0.09) {print $2,$3,$4,"F F F"};if($1=="O"&& $4>0.09){print $2,$3,$4,"T T T"}}'>>poscarfromcell #ÕÒCeÔ×Ó×ø±ê¡£¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"Ce" cat *.cell | awk '{if($1=="Ce" && $4 <="0.09" {print $2,$3,$4,"F F F"};if($1=="Ce"&& $4>"0.09" {print $2,$3,$4,"T T T"}}'>>poscarfromcellcp -i poscarfromcell POSCAR #ÕÒXÔ×Ó×ø±ê£¬Èç¹ûÐèÒª£¬É¾µôÏÂÒ»ÐпªÍ·µÄ#,¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"X" #cat *.cell | awk '$1=="X" {print $2,$3,$4,"T T T"}'>>poscarfromcell [ Last edited by cenwanglai on 2010-4-30 at 20:19 ] |
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